LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.9396 -1944.165 -1944.165 12870.149 -507.54872 0 100 -507.9356 -507.9356 -31.760855 -0.79841883 -17.053632 -77.430513 -507.9356 0 200 -507.93917 -507.93917 14.603754 23.742684 32.295909 -12.227332 -507.93917 0 300 -507.93942 -507.93942 -8.6534284 -7.0562924 -11.398366 -7.5056264 -507.93942 0 400 -508.14534 -508.14534 -535.88331 -249.92348 -453.75611 -903.97033 -508.14534 0 500 -508.57489 -508.57489 -0.89467023 369.90688 -177.56919 -195.0217 -508.57489 0 600 -508.64011 -508.64011 345.97751 300.90458 -287.32557 1024.3535 -508.64011 0 700 -508.65507 -508.65507 501.25419 516.78169 1008.2663 -21.285483 -508.65507 0 800 -508.6745 -508.6745 -197.28526 -192.21425 -188.88073 -210.7608 -508.6745 0 900 -508.67867 -508.67867 -24.778319 -11.91036 -15.30098 -47.123618 -508.67867 0 1000 -508.68022 -508.68022 -170.49076 -364.50178 -120.71606 -26.254443 -508.68022 0 1100 -508.68226 -508.68226 -30.85868 55.981653 -47.934318 -100.62337 -508.68226 0 1200 -508.68259 -508.68259 -25.999224 -47.289385 -18.385193 -12.323093 -508.68259 0 1300 -508.68269 -508.68269 -6.5533388 -7.0726271 -26.759555 14.172165 -508.68269 0 1400 -508.68275 -508.68275 16.403921 10.164604 -25.12466 64.171818 -508.68275 0 1500 -508.68284 -508.68284 -20.120443 -0.38103158 -39.069016 -20.911283 -508.68284 0 1600 -508.68287 -508.68287 -4.1253862 2.2838722 -18.134763 3.4747322 -508.68287 0 1700 -508.68289 -508.68289 0.55058231 -3.0628609 0.24544432 4.4691635 -508.68289 0 1800 -508.68289 -508.68289 0.64867606 0.41865092 0.68278162 0.84459563 -508.68289 0 1900 -508.6829 -508.6829 0.80996384 0.78745148 0.89178725 0.75065279 -508.6829 0 2000 -508.6829 -508.6829 0.54437328 0.96057726 1.8626518 -1.1901093 -508.6829 0 2100 -508.6829 -508.6829 -1.2061101 -1.0406445 -1.2252752 -1.3524106 -508.6829 0 2200 -508.6829 -508.6829 -0.38728966 -0.55024502 -0.3371804 -0.27444356 -508.6829 0 2300 -508.6829 -508.6829 -0.96047194 -0.79064669 -1.3847871 -0.70598205 -508.6829 0 2400 -508.6829 -508.6829 -0.32361063 -0.36686453 -0.36560797 -0.23835937 -508.6829 0 2434 -508.6829 -508.6829 0.00019289591 -0.0063280458 -0.013851837 0.02075857 -508.6829 0 Loop time of 3.12981 on 1 procs for 2434 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 = -507.548718207 -508.682896487 -508.682896487 Force two-norm initial, final = 11.5077 3.30546e-05 Force max component initial, final = 10.1439 1.63628e-05 Final line search alpha, max atom move = 1 1.63628e-05 Iterations, force evaluations = 2434 4870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2399 | 2.2399 | 2.2399 | 0.0 | 71.57 Neigh | 0.54352 | 0.54352 | 0.54352 | 0.0 | 17.37 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 3.63 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2324 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 1094 Dangerous builds = 728 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 -508.52597 -508.52597 317.868 -4346.0086 4454.89 844.72261 -508.52597 0 2500 -508.54366 -508.54366 103.82963 55.286405 71.971641 184.23084 -508.54366 0 2600 -508.5447 -508.5447 38.049007 48.856103 71.173018 -5.8820999 -508.5447 0 2700 -508.54499 -508.54499 33.683984 22.61686 9.4004762 69.034616 -508.54499 0 2800 -508.54517 -508.54517 9.6060396 12.345722 7.7875536 8.6848432 -508.54517 0 2900 -508.54535 -508.54535 -19.89763 -12.334555 -22.86903 -24.489303 -508.54535 0 3000 -508.54541 -508.54541 -19.836595 -46.561265 -32.308263 19.359742 -508.54541 0 3100 -508.54544 -508.54544 11.075931 -3.2388941 2.3247217 34.141966 -508.54544 0 3200 -508.54546 -508.54546 6.8477346 -26.373091 0.90350817 46.012787 -508.54546 0 3300 -508.54547 -508.54547 -3.3845396 0.02631292 2.0257903 -12.205722 -508.54547 0 3400 -508.54547 -508.54547 -0.5793768 -1.1314839 -0.48229019 -0.12435635 -508.54547 0 3500 -508.54547 -508.54547 0.22048795 -1.0209203 1.2180013 0.46438292 -508.54547 0 3600 -508.54547 -508.54547 1.1499466 1.0610012 1.6422302 0.7466083 -508.54547 0 3700 -508.54547 -508.54547 0.064472076 0.016555346 0.085472299 0.091388582 -508.54547 0 3800 -508.54547 -508.54547 0.051024691 0.23913112 0.036849822 -0.12290686 -508.54547 0 3900 -508.54547 -508.54547 -0.069414741 -0.068322902 -0.076777027 -0.063144294 -508.54547 0 4000 -508.54547 -508.54547 0.072440279 0.06738101 0.11342591 0.036513914 -508.54547 0 4100 -508.54547 -508.54547 0.0028639711 0.0010025428 -0.0043632056 0.011952576 -508.54547 0 4200 -508.54547 -508.54547 -1.6485907e-05 0.0010459238 -0.0010981673 2.7857703e-06 -508.54547 0 4300 -508.54547 -508.54547 6.8876474e-06 6.7204726e-06 6.9742325e-06 6.9682371e-06 -508.54547 0 4400 -508.54547 -508.54547 5.4413278e-08 -1.0372084e-06 8.9849519e-07 3.0195309e-07 -508.54547 0 4500 -508.54547 -508.54547 1.3361732e-07 -4.4277669e-08 1.8519267e-07 2.5993697e-07 -508.54547 0 4600 -508.54547 -508.54547 -2.3725155e-09 -1.7294436e-09 1.7191294e-09 -7.1072324e-09 -508.54547 0 4686 -508.54547 -508.54547 2.2756513e-09 4.2879551e-08 -1.847582e-08 -1.7576777e-08 -508.54547 0 Loop time of 2.76387 on 1 procs for 2252 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 = -508.525968454 -508.545467971 -508.545467971 Force two-norm initial, final = 4.95576 4.01076e-11 Force max component initial, final = 3.51195 3.38895e-11 Final line search alpha, max atom move = 1 3.38895e-11 Iterations, force evaluations = 2252 4504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0885 | 2.0885 | 2.0885 | 0.0 | 75.56 Neigh | 0.3748 | 0.3748 | 0.3748 | 0.0 | 13.56 Comm | 0.093432 | 0.093432 | 0.093432 | 0.0 | 3.38 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2067 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 754 Dangerous builds = 523 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -508.54547 -508.54547 2.3107436e-09 4.2864776e-08 -1.852658e-08 -1.7405965e-08 -508.54547 0 4700 -508.54547 -508.54547 7.979757e-09 5.7216925e-09 -1.4799821e-08 3.30174e-08 -508.54547 0 4731 -508.54547 -508.54547 -3.6619761e-10 3.1341015e-10 -4.5900493e-09 3.1780463e-09 -508.54547 0 Loop time of 0.045604 on 1 procs for 45 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.545467971 -508.545467971 -508.545467971 Force two-norm initial, final = 3.97613e-11 5.18118e-12 Force max component initial, final = 3.37992e-11 3.61929e-12 Final line search alpha, max atom move = 1 3.61929e-12 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04026 | 0.04026 | 0.04026 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 2.72 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.10 Other | | 0.004035 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4731 -508.52911 -508.52911 64.120021 -471.2753 544.23588 119.39949 -508.52911 0 4800 -508.52926 -508.52926 1.1076599 -4.408445 6.6743583 1.0570664 -508.52926 0 4900 -508.52926 -508.52926 0.23025904 -0.44847119 1.3989213 -0.259673 -508.52926 0 5000 -508.52926 -508.52926 -0.0039320882 -0.079945618 -0.047263196 0.11541255 -508.52926 0 5047 -508.52926 -508.52926 0.0034757375 0.0042415592 0.0037651463 0.002420507 -508.52926 0 Loop time of 0.34512 on 1 procs for 316 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 = -508.529110462 -508.529260188 -508.529260188 Force two-norm initial, final = 0.575984 5.67672e-06 Force max component initial, final = 0.429134 3.34548e-06 Final line search alpha, max atom move = 1 3.34548e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29644 | 0.29644 | 0.29644 | 0.0 | 85.90 Neigh | 0.0063691 | 0.0063691 | 0.0063691 | 0.0 | 1.85 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 2.95 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.10 Other | | 0.03172 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5047 -508.48249 -508.48249 153.12798 -417.32653 598.11042 278.60007 -508.48249 0 5100 -508.48274 -508.48274 -0.98125865 -0.35870553 -1.8689568 -0.71611358 -508.48274 0 5200 -508.48274 -508.48274 -0.0053119804 -1.6309485 0.83940258 0.77560994 -508.48274 0 5300 -508.48274 -508.48274 0.35670986 0.74710202 0.18414255 0.13888501 -508.48274 0 5321 -508.48274 -508.48274 0.083317259 0.093134259 0.29624938 -0.13943186 -508.48274 0 Loop time of 0.310353 on 1 procs for 274 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 = -508.482488008 -508.482744031 -508.482744031 Force two-norm initial, final = 0.617359 0.000286938 Force max component initial, final = 0.471631 0.000233562 Final line search alpha, max atom move = 1 0.000233562 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25886 | 0.25886 | 0.25886 | 0.0 | 83.41 Neigh | 0.015356 | 0.015356 | 0.015356 | 0.0 | 4.95 Comm | 0.0093384 | 0.0093384 | 0.0093384 | 0.0 | 3.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.10 Other | | 0.02642 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5321 -508.41002 -508.41002 194.01472 -392.10496 627.85879 346.29034 -508.41002 0 5400 -508.41033 -508.41033 12.467606 6.5447312 13.222912 17.635176 -508.41033 0 5500 -508.41034 -508.41034 -0.19861567 -0.2438705 -0.036209255 -0.31576724 -508.41034 0 5600 -508.41034 -508.41034 -0.0071860815 -0.0060556405 -0.0012687942 -0.01423381 -508.41034 0 5605 -508.41034 -508.41034 -0.0033033393 -0.025563308 0.0019298038 0.013723486 -508.41034 0 Loop time of 0.323136 on 1 procs for 284 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 = -508.410017661 -508.410335412 -508.410335412 Force two-norm initial, final = 0.646662 2.91939e-05 Force max component initial, final = 0.495131 2.01665e-05 Final line search alpha, max atom move = 1 2.01665e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27118 | 0.27118 | 0.27118 | 0.0 | 83.92 Neigh | 0.013812 | 0.013812 | 0.013812 | 0.0 | 4.27 Comm | 0.010664 | 0.010664 | 0.010664 | 0.0 | 3.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.09 Other | | 0.02712 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5605 -508.31985 -508.31985 251.93184 -301.30592 613.68534 443.41609 -508.31985 0 5700 -508.32035 -508.32035 7.2024566 10.299967 4.6004904 6.7069125 -508.32035 0 5800 -508.32035 -508.32035 0.85704366 -1.3574192 1.5790376 2.3495126 -508.32035 0 5900 -508.32035 -508.32035 -0.12508108 1.364853 -0.59050469 -1.1495915 -508.32035 0 6000 -508.32035 -508.32035 1.4043213 1.7066522 1.0448097 1.4615021 -508.32035 0 6100 -508.32035 -508.32035 -0.0061465099 0.010922596 -0.011410648 -0.017951478 -508.32035 0 6189 -508.32035 -508.32035 0.0081126431 0.0048870618 0.016813934 0.0026369337 -508.32035 0 Loop time of 0.622401 on 1 procs for 584 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 = -508.31985496 -508.320352084 -508.320352084 Force two-norm initial, final = 0.647295 1.40611e-05 Force max component initial, final = 0.484008 1.32599e-05 Final line search alpha, max atom move = 1 1.32599e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53454 | 0.53454 | 0.53454 | 0.0 | 85.88 Neigh | 0.015629 | 0.015629 | 0.015629 | 0.0 | 2.51 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.05376 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6189 -508.227 -508.227 372.98779 -61.077386 546.4032 633.63757 -508.227 0 6200 -508.22795 -508.22795 -23.252444 -196.21211 101.93678 24.518002 -508.22795 0 6300 -508.22821 -508.22821 0.1440949 1.9732045 -1.1832358 -0.35768398 -508.22821 0 6400 -508.22821 -508.22821 0.12676585 0.084262183 -0.86739499 1.1634304 -508.22821 0 6500 -508.22821 -508.22821 -0.17034369 0.27788935 0.24602147 -1.0349419 -508.22821 0 6600 -508.22821 -508.22821 0.387335 0.25703023 0.5157145 0.38926025 -508.22821 0 6700 -508.22821 -508.22821 2.0659101e-05 5.3914016e-05 5.9351387e-05 -5.1288099e-05 -508.22821 0 6800 -508.22821 -508.22821 -1.9263753e-06 -4.3917037e-07 -2.5863711e-06 -2.7535846e-06 -508.22821 0 6900 -508.22821 -508.22821 2.0667092e-09 1.0103243e-08 -7.9153406e-09 4.0122252e-09 -508.22821 0 6911 -508.22821 -508.22821 1.1639522e-09 1.7975067e-08 -2.2775222e-08 8.292012e-09 -508.22821 0 Loop time of 0.778326 on 1 procs for 722 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 = -508.227004149 -508.228209159 -508.228209159 Force two-norm initial, final = 0.6752 2.40644e-11 Force max component initial, final = 0.499821 1.79673e-11 Final line search alpha, max atom move = 1 1.79673e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66406 | 0.66406 | 0.66406 | 0.0 | 85.32 Neigh | 0.025263 | 0.025263 | 0.025263 | 0.0 | 3.25 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 2.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.09 Other | | 0.06584 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6911 -508.14989 -508.14989 396.78325 101.30665 426.03392 663.00918 -508.14989 0 7000 -508.15139 -508.15139 4.3877342 -0.2285898 3.0180658 10.373727 -508.15139 0 7100 -508.15139 -508.15139 -3.9520977 -4.1686282 -5.756999 -1.9306659 -508.15139 0 7200 -508.15139 -508.15139 1.9379523 3.2377194 3.5696687 -0.99353133 -508.15139 0 7300 -508.15139 -508.15139 -0.89868537 -0.36057666 -1.9318697 -0.40360976 -508.15139 0 7400 -508.15139 -508.15139 -0.0055366746 -0.0077006101 0.00057720283 -0.0094866167 -508.15139 0 7500 -508.15139 -508.15139 -8.0670548e-06 9.1715533e-06 -1.2385826e-05 -2.0986891e-05 -508.15139 0 7600 -508.15139 -508.15139 -7.4087958e-08 3.1281788e-07 -5.4346889e-07 8.3871393e-09 -508.15139 0 7700 -508.15139 -508.15139 -9.6025383e-08 -4.0676981e-08 -1.7110855e-07 -7.6290622e-08 -508.15139 0 7800 -508.15139 -508.15139 -1.4172689e-09 -7.5115723e-09 -9.521374e-09 1.278114e-08 -508.15139 0 7821 -508.15139 -508.15139 -6.9118998e-09 4.6054033e-09 -2.3632978e-09 -2.2977805e-08 -508.15139 0 Loop time of 0.990448 on 1 procs for 910 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 = -508.1498855 -508.151392847 -508.151392847 Force two-norm initial, final = 0.645037 1.90654e-11 Force max component initial, final = 0.523123 1.81314e-11 Final line search alpha, max atom move = 1 1.81314e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 85.64 Neigh | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.94 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 2.83 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.08396 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7821 -508.09486 -508.09486 209.53718 -50.109764 266.24029 412.48102 -508.09486 0 7900 -508.0955 -508.0955 -6.8679147 -6.6086594 -9.706716 -4.2883686 -508.0955 0 8000 -508.09551 -508.09551 -1.3585961 -1.1897456 -1.4194667 -1.4665762 -508.09551 0 8100 -508.09551 -508.09551 -0.32305757 -0.87513683 -0.28662114 0.19258525 -508.09551 0 8200 -508.09551 -508.09551 -0.00059233504 0.0087522436 0.0028221332 -0.013351382 -508.09551 0 8300 -508.09551 -508.09551 4.1376187e-06 3.9369723e-06 -1.3377879e-06 9.8136717e-06 -508.09551 0 8400 -508.09551 -508.09551 2.8764356e-07 1.6102209e-07 3.5939126e-07 3.4251732e-07 -508.09551 0 8500 -508.09551 -508.09551 1.7279901e-08 1.6748727e-08 1.8723856e-08 1.6367121e-08 -508.09551 0 8600 -508.09551 -508.09551 2.4182625e-09 1.2887424e-09 2.6118856e-09 3.3541595e-09 -508.09551 0 8615 -508.09551 -508.09551 3.9839131e-09 7.8346141e-10 7.4556824e-09 3.7125955e-09 -508.09551 0 Loop time of 0.840722 on 1 procs for 794 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 = -508.094858975 -508.095506115 -508.095506115 Force two-norm initial, final = 0.401564 6.73666e-12 Force max component initial, final = 0.325549 5.88502e-12 Final line search alpha, max atom move = 1 5.88502e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72065 | 0.72065 | 0.72065 | 0.0 | 85.72 Neigh | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.83 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 2.94 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07055 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8615 -508.05904 -508.05904 42.371887 -148.31846 121.82385 153.61028 -508.05904 0 8700 -508.05914 -508.05914 -4.9030188 -5.9654547 -7.9081614 -0.83544032 -508.05914 0 8800 -508.05915 -508.05915 -1.2765052 -1.4610384 -5.2359182 2.8674409 -508.05915 0 8900 -508.05915 -508.05915 0.28812251 -0.44493373 1.3878501 -0.078548809 -508.05915 0 9000 -508.05915 -508.05915 0.26030515 0.48520851 -0.11180054 0.40750746 -508.05915 0 9100 -508.05915 -508.05915 -0.12413841 -0.28061721 -0.13205571 0.040257692 -508.05915 0 9200 -508.05915 -508.05915 -0.0016057341 -0.0036846151 0.004085367 -0.0052179541 -508.05915 0 9300 -508.05915 -508.05915 0.0014467325 0.0019254332 0.0018690765 0.00054568792 -508.05915 0 9400 -508.05915 -508.05915 1.4598095e-07 1.9242166e-07 1.1166707e-07 1.3385411e-07 -508.05915 0 9500 -508.05915 -508.05915 -4.29577e-08 -2.3394537e-08 -6.6378894e-08 -3.9099668e-08 -508.05915 0 9533 -508.05915 -508.05915 2.6015383e-08 1.1247542e-08 3.3362152e-08 3.3436456e-08 -508.05915 0 Loop time of 0.950606 on 1 procs for 918 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 = -508.059036762 -508.059146962 -508.059146962 Force two-norm initial, final = 0.197836 3.84595e-11 Force max component initial, final = 0.121257 2.63936e-11 Final line search alpha, max atom move = 1 2.63936e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83738 | 0.83738 | 0.83738 | 0.0 | 88.09 Neigh | 0.0047109 | 0.0047109 | 0.0047109 | 0.0 | 0.50 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 2.72 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.08151 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9533 -508.04222 -508.04222 -37.568093 -77.815147 2.8471318 -37.736265 -508.04222 0 9600 -508.04224 -508.04224 2.9276409 1.1689364 4.2619335 3.3520527 -508.04224 0 9700 -508.04224 -508.04224 0.48793103 0.46284797 -1.4855121 2.4864573 -508.04224 0 9800 -508.04224 -508.04224 0.20299405 1.1586589 -1.4118086 0.86213188 -508.04224 0 9900 -508.04224 -508.04224 0.0043253418 0.086045303 0.20767716 -0.28074644 -508.04224 0 10000 -508.04224 -508.04224 2.5237415e-05 -0.00011315971 -0.0002053989 0.00039427086 -508.04224 0 10100 -508.04224 -508.04224 9.6156311e-06 1.1105018e-05 7.9704205e-06 9.7714546e-06 -508.04224 0 10200 -508.04224 -508.04224 1.3422647e-08 1.3126869e-07 -1.514199e-07 6.0419148e-08 -508.04224 0 10269 -508.04224 -508.04224 -1.4491834e-08 -1.3623785e-08 -1.6869999e-08 -1.2981717e-08 -508.04224 0 Loop time of 0.787799 on 1 procs for 736 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 = -508.042220106 -508.042244219 -508.042244219 Force two-norm initial, final = 0.0711375 2.16797e-11 Force max component initial, final = 0.0614286 1.33168e-11 Final line search alpha, max atom move = 1 1.33168e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69235 | 0.69235 | 0.69235 | 0.0 | 87.88 Neigh | 0.0036848 | 0.0036848 | 0.0036848 | 0.0 | 0.47 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 2.71 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.06949 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10269 -508.04578 -508.04578 -121.51606 -44.620867 -120.31674 -199.61056 -508.04578 0 10300 -508.04604 -508.04604 -5.8398355 4.5977149 -6.5137297 -15.603492 -508.04604 0 10400 -508.04606 -508.04606 -0.97719401 -2.6429106 1.2448312 -1.5335026 -508.04606 0 10500 -508.04606 -508.04606 0.013612011 0.068173413 0.035386485 -0.062723866 -508.04606 0 10600 -508.04606 -508.04606 -0.00048145134 -0.0028137655 -0.0017690496 0.0031384612 -508.04606 0 10700 -508.04606 -508.04606 7.8087558e-07 9.4669688e-07 6.2014975e-07 7.7578011e-07 -508.04606 0 10800 -508.04606 -508.04606 3.0477564e-08 7.1385467e-08 3.263428e-08 -1.2587056e-08 -508.04606 0 10900 -508.04606 -508.04606 1.0068758e-08 1.6321465e-08 2.9136997e-09 1.0971109e-08 -508.04606 0 11000 -508.04606 -508.04606 2.5603991e-09 -2.3246732e-10 2.9890379e-09 4.9246267e-09 -508.04606 0 11100 -508.04606 -508.04606 -8.608286e-10 -3.4832921e-09 -1.0687537e-09 1.96956e-09 -508.04606 0 11145 -508.04606 -508.04606 1.6119217e-09 1.4372958e-09 1.8519764e-09 1.546493e-09 -508.04606 0 Loop time of 0.909003 on 1 procs for 876 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045783161 -508.046064485 -508.046064485 Force two-norm initial, final = 0.198953 2.75474e-12 Force max component initial, final = 0.157571 1.46177e-12 Final line search alpha, max atom move = 1 1.46177e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78753 | 0.78753 | 0.78753 | 0.0 | 86.64 Neigh | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 2.86 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.09 Other | | 0.07628 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11145 -508.07222 -508.07222 -251.5116 -134.29208 -269.12945 -351.11328 -508.07222 0 11200 -508.07307 -508.07307 -0.90120657 -19.365578 -15.294561 31.95652 -508.07307 0 11300 -508.07311 -508.07311 -0.1777474 -1.2183344 0.84761565 -0.16252343 -508.07311 0 11400 -508.07312 -508.07312 -0.30333492 -0.42018373 -0.14852521 -0.34129582 -508.07312 0 11500 -508.07312 -508.07312 0.37683636 0.37692876 0.40122275 0.35235757 -508.07312 0 11600 -508.07312 -508.07312 -0.00046455474 0.014491 -0.011153384 -0.0047312797 -508.07312 0 11683 -508.07312 -508.07312 0.0014028832 -0.0020482739 0.0039355188 0.0023214047 -508.07312 0 Loop time of 0.594929 on 1 procs for 538 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 = -508.072217566 -508.07311701 -508.07311701 Force two-norm initial, final = 0.383819 3.95564e-06 Force max component initial, final = 0.277132 3.10562e-06 Final line search alpha, max atom move = 1 3.10562e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48184 | 0.48184 | 0.48184 | 0.0 | 80.99 Neigh | 0.047558 | 0.047558 | 0.047558 | 0.0 | 7.99 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.02 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.04693 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11683 -508.12127 -508.12127 -250.53592 -13.800739 -404.2304 -333.57661 -508.12127 0 11700 -508.12209 -508.12209 -6.8425612 -11.456961 -12.285349 3.2146264 -508.12209 0 11800 -508.12222 -508.12222 15.54369 9.6232675 19.538268 17.469536 -508.12222 0 11900 -508.12223 -508.12223 -0.36408685 1.0878956 -0.63749264 -1.5426635 -508.12223 0 12000 -508.12223 -508.12223 -0.030771271 0.5326644 0.54063258 -1.1656108 -508.12223 0 12100 -508.12223 -508.12223 0.027373449 0.046575452 0.1017468 -0.066201901 -508.12223 0 12200 -508.12223 -508.12223 3.8200387e-05 0.00019896694 -0.0047890878 0.004704722 -508.12223 0 12300 -508.12223 -508.12223 -0.001328464 -0.0015002462 -0.0005207912 -0.0019643548 -508.12223 0 12400 -508.12223 -508.12223 -7.9874583e-09 6.6562878e-06 -6.6536412e-06 -2.660898e-08 -508.12223 0 12500 -508.12223 -508.12223 -1.0983287e-08 -1.4711594e-08 -2.1361178e-08 3.12291e-09 -508.12223 0 12559 -508.12223 -508.12223 1.7485276e-08 1.4172733e-08 7.4984735e-09 3.078462e-08 -508.12223 0 Loop time of 0.96552 on 1 procs for 876 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 = -508.121269493 -508.122233639 -508.122233639 Force two-norm initial, final = 0.433734 2.82985e-11 Force max component initial, final = 0.318979 2.42902e-11 Final line search alpha, max atom move = 1 2.42902e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81325 | 0.81325 | 0.81325 | 0.0 | 84.23 Neigh | 0.044084 | 0.044084 | 0.044084 | 0.0 | 4.57 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 2.88 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.09 Other | | 0.07932 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 80 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 : 12559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12559 -508.17996 -508.17996 -51.296034 361.73838 -498.71909 -16.907394 -508.17996 0 12600 -508.18021 -508.18021 -9.8476768 -49.648827 0.67091781 19.434879 -508.18021 0 12700 -508.18022 -508.18022 2.2210515 3.4181903 1.8458183 1.3991459 -508.18022 0 12800 -508.18022 -508.18022 -0.51432696 -1.1823596 -0.43715818 0.076536856 -508.18022 0 12900 -508.18022 -508.18022 -1.0589878 -1.3385036 -1.5908011 -0.24765852 -508.18022 0 13000 -508.18022 -508.18022 -0.0091829801 -0.0089561853 -0.0075445681 -0.011048187 -508.18022 0 13100 -508.18022 -508.18022 -1.3905056e-06 4.8759904e-06 -8.7766299e-06 -2.7087736e-07 -508.18022 0 13200 -508.18022 -508.18022 5.5224448e-08 1.0464613e-07 4.6000925e-08 1.5026289e-08 -508.18022 0 13265 -508.18022 -508.18022 -2.0145908e-09 -8.5372599e-10 -3.706026e-09 -1.4840205e-09 -508.18022 0 Loop time of 0.743773 on 1 procs for 706 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 = -508.179962927 -508.180221019 -508.180221019 Force two-norm initial, final = 0.490843 5.01297e-12 Force max component initial, final = 0.39345 2.92431e-12 Final line search alpha, max atom move = 1 2.92431e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 86.90 Neigh | 0.014037 | 0.014037 | 0.014037 | 0.0 | 1.89 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 2.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.06206 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13265 -508.23156 -508.23156 86.396813 587.29231 -545.15998 217.05811 -508.23156 0 13300 -508.23177 -508.23177 7.3482744 22.545434 -28.734354 28.233743 -508.23177 0 13400 -508.23179 -508.23179 0.75519607 1.215065 1.0225382 0.027985038 -508.23179 0 13500 -508.23179 -508.23179 -0.22396919 -0.65903036 0.5336832 -0.54656041 -508.23179 0 13600 -508.23179 -508.23179 0.00048352295 -0.20194947 0.14183932 0.061560718 -508.23179 0 13700 -508.23179 -508.23179 -0.0090918809 -0.010123565 -0.0067986863 -0.010353392 -508.23179 0 13800 -508.23179 -508.23179 -5.2444727e-07 5.0823063e-06 -3.3875084e-05 2.7219436e-05 -508.23179 0 13900 -508.23179 -508.23179 4.8133749e-09 2.5737961e-08 4.0840034e-08 -5.213787e-08 -508.23179 0 13981 -508.23179 -508.23179 -5.9300803e-09 -6.3417091e-09 -6.5993495e-09 -4.8491823e-09 -508.23179 0 Loop time of 0.76039 on 1 procs for 716 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 = -508.231563087 -508.231786667 -508.231786667 Force two-norm initial, final = 0.655523 9.03689e-12 Force max component initial, final = 0.463306 5.2081e-12 Final line search alpha, max atom move = 1 5.2081e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65521 | 0.65521 | 0.65521 | 0.0 | 86.17 Neigh | 0.020506 | 0.020506 | 0.020506 | 0.0 | 2.70 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.09 Other | | 0.06288 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 38 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 : 13981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13981 -508.26804 -508.26804 114.73621 638.23881 -554.87964 260.84945 -508.26804 0 14000 -508.26826 -508.26826 -7.4493883 -32.365753 10.008104 0.0094841743 -508.26826 0 14100 -508.2683 -508.2683 -4.8376605 -2.7200045 -2.9177747 -8.8752023 -508.2683 0 14200 -508.26831 -508.26831 -2.4857882 -1.8624939 -4.0621143 -1.5327565 -508.26831 0 14300 -508.26831 -508.26831 -0.0091773465 -0.019490216 0.0081344331 -0.016176257 -508.26831 0 14400 -508.26831 -508.26831 -0.00011168851 -0.00017979264 -5.1939983e-05 -0.0001033329 -508.26831 0 14500 -508.26831 -508.26831 -3.7720969e-06 -1.7384287e-06 -6.3692507e-06 -3.2086112e-06 -508.26831 0 14600 -508.26831 -508.26831 -6.9710974e-09 -8.9511515e-09 -4.5753062e-09 -7.3868346e-09 -508.26831 0 14691 -508.26831 -508.26831 4.4069939e-10 4.5516089e-09 -5.3257508e-10 -2.6969356e-09 -508.26831 0 Loop time of 0.814312 on 1 procs for 710 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 = -508.268044186 -508.268311792 -508.268311792 Force two-norm initial, final = 0.698644 4.45115e-12 Force max component initial, final = 0.503534 3.59026e-12 Final line search alpha, max atom move = 1 3.59026e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69851 | 0.69851 | 0.69851 | 0.0 | 85.78 Neigh | 0.023442 | 0.023442 | 0.023442 | 0.0 | 2.88 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 2.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.06846 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14691 -508.28541 -508.28541 67.951161 605.61233 -554.34501 152.58616 -508.28541 0 14700 -508.28557 -508.28557 43.540683 89.791219 67.424331 -26.593503 -508.28557 0 14800 -508.2856 -508.2856 -0.34571759 -1.2931504 0.25092125 0.0050763729 -508.2856 0 14900 -508.28561 -508.28561 0.12286965 0.15944742 -1.4884834 1.697645 -508.28561 0 15000 -508.28561 -508.28561 0.61869554 1.0896826 0.94624194 -0.17983792 -508.28561 0 15100 -508.28561 -508.28561 -0.0088193309 0.027970987 -0.060284148 0.0058551679 -508.28561 0 15200 -508.28561 -508.28561 -0.0026709933 -0.0075233734 -0.0025354657 0.0020458591 -508.28561 0 15300 -508.28561 -508.28561 -0.00016280771 -0.00015058832 -0.0002221808 -0.00011565401 -508.28561 0 15400 -508.28561 -508.28561 1.3489676e-07 -1.0825812e-08 8.6993661e-07 -4.5442053e-07 -508.28561 0 15486 -508.28561 -508.28561 1.1669672e-08 3.0058083e-08 7.4188651e-10 4.2090459e-09 -508.28561 0 Loop time of 0.862476 on 1 procs for 795 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 = -508.285405313 -508.285605472 -508.285605472 Force two-norm initial, final = 0.659111 2.52874e-11 Force max component initial, final = 0.477842 2.37111e-11 Final line search alpha, max atom move = 1 2.37111e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75251 | 0.75251 | 0.75251 | 0.0 | 87.25 Neigh | 0.011324 | 0.011324 | 0.011324 | 0.0 | 1.31 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 2.80 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07349 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15486 -508.28111 -508.28111 -12.572209 543.09303 -557.4328 -23.376859 -508.28111 0 15500 -508.28125 -508.28125 2.0399784 4.4407979 0.27077768 1.4083596 -508.28125 0 15600 -508.28127 -508.28127 -0.95905942 -3.7508189 1.549544 -0.67590334 -508.28127 0 15700 -508.28127 -508.28127 -0.13790012 -1.1786598 0.29837231 0.46658716 -508.28127 0 15800 -508.28127 -508.28127 -0.0012485962 -0.0014896988 -0.0033053109 0.0010492212 -508.28127 0 15900 -508.28127 -508.28127 -8.2791656e-06 -2.4031724e-05 6.2020866e-06 -7.0078592e-06 -508.28127 0 16000 -508.28127 -508.28127 7.2123044e-09 5.9421164e-09 1.9787627e-08 -4.0928305e-09 -508.28127 0 16051 -508.28127 -508.28127 -1.3549994e-08 -2.5572399e-08 -9.2633488e-09 -5.8142353e-09 -508.28127 0 Loop time of 0.618019 on 1 procs for 565 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 = -508.281108959 -508.281267322 -508.281267322 Force two-norm initial, final = 0.614513 2.37778e-11 Force max component initial, final = 0.439854 2.01726e-11 Final line search alpha, max atom move = 1 2.01726e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53807 | 0.53807 | 0.53807 | 0.0 | 87.06 Neigh | 0.010135 | 0.010135 | 0.010135 | 0.0 | 1.64 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.71 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05231 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16051 -508.2531 -508.2531 -56.417719 486.69745 -558.21839 -97.732224 -508.2531 0 16100 -508.25326 -508.25326 -1.6856741 -1.9701147 -0.94885498 -2.1380528 -508.25326 0 16200 -508.25326 -508.25326 -0.06455624 -0.1633817 -0.11606612 0.085779095 -508.25326 0 16300 -508.25326 -508.25326 -0.27852794 -0.16486033 -0.073462568 -0.59726091 -508.25326 0 16400 -508.25326 -508.25326 -0.01317077 -0.0079571239 -0.02173922 -0.0098159649 -508.25326 0 16500 -508.25326 -508.25326 -0.00063183297 -0.00063383238 -0.00078534088 -0.00047632564 -508.25326 0 16600 -508.25326 -508.25326 -2.243678e-07 -5.0926103e-07 -6.4054258e-07 4.7670021e-07 -508.25326 0 16666 -508.25326 -508.25326 -8.7386811e-08 -1.1140672e-07 -5.0227798e-08 -1.0052591e-07 -508.25326 0 Loop time of 0.652011 on 1 procs for 615 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 = -508.25309847 -508.253262615 -508.253262615 Force two-norm initial, final = 0.590663 1.29383e-10 Force max component initial, final = 0.440471 8.78804e-11 Final line search alpha, max atom move = 1 8.78804e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57635 | 0.57635 | 0.57635 | 0.0 | 88.40 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.13 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05557 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 16666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16666 -508.1995 -508.1995 -52.538214 396.04359 -549.52779 -4.1304389 -508.1995 0 16700 -508.19979 -508.19979 -8.28755 -5.9998809 -5.5168805 -13.345889 -508.19979 0 16800 -508.19979 -508.19979 0.9176894 1.9878756 0.02074835 0.74444428 -508.19979 0 16900 -508.19979 -508.19979 0.59480279 1.2737056 1.2711213 -0.76041858 -508.19979 0 17000 -508.19979 -508.19979 0.24416708 0.29211412 0.53927697 -0.098889862 -508.19979 0 17100 -508.19979 -508.19979 -0.0002164771 0.0035595493 -0.0050270322 0.00081805154 -508.19979 0 17200 -508.19979 -508.19979 -0.00020250418 -0.00045672876 0.0001018454 -0.00025262917 -508.19979 0 17300 -508.19979 -508.19979 -6.7545721e-07 -1.3304815e-07 -4.5848588e-07 -1.4348376e-06 -508.19979 0 17400 -508.19979 -508.19979 5.0026662e-09 8.8907387e-09 1.9350819e-08 -1.3233559e-08 -508.19979 0 17500 -508.19979 -508.19979 -2.4094777e-10 -2.1350036e-09 -1.4825045e-09 2.8946647e-09 -508.19979 0 17516 -508.19979 -508.19979 -7.1793387e-09 -9.1780167e-09 -6.8712455e-09 -5.488754e-09 -508.19979 0 Loop time of 0.894385 on 1 procs for 850 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 = -508.199496756 -508.199792325 -508.199792325 Force two-norm initial, final = 0.540343 1.03902e-11 Force max component initial, final = 0.433597 7.24004e-12 Final line search alpha, max atom move = 1 7.24004e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78907 | 0.78907 | 0.78907 | 0.0 | 88.22 Neigh | 0.0035245 | 0.0035245 | 0.0035245 | 0.0 | 0.39 Comm | 0.02479 | 0.02479 | 0.02479 | 0.0 | 2.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.07586 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17516 -508.11931 -508.11931 -49.374034 222.6044 -532.42466 161.69815 -508.11931 0 17600 -508.11986 -508.11986 -2.9002221 -3.9753924 -4.6849124 -0.040361399 -508.11986 0 17700 -508.11986 -508.11986 -0.89142507 -3.6454551 0.80523399 0.16594586 -508.11986 0 17800 -508.11986 -508.11986 0.52299425 0.82679405 0.61678002 0.12540869 -508.11986 0 17900 -508.11986 -508.11986 0.34008038 0.58362812 -0.99767404 1.4342871 -508.11986 0 18000 -508.11986 -508.11986 -0.14202374 -0.11149392 -0.18261732 -0.13195997 -508.11986 0 18100 -508.11986 -508.11986 -0.0024785187 0.0095457936 0.0017335912 -0.018714941 -508.11986 0 18200 -508.11986 -508.11986 0.0085478546 0.008150094 0.0044525577 0.013040912 -508.11986 0 18300 -508.11986 -508.11986 -1.7875675e-05 -1.9049457e-05 -2.0023409e-05 -1.4554159e-05 -508.11986 0 18400 -508.11986 -508.11986 4.9248011e-10 1.2808115e-08 -3.5474409e-08 2.4143734e-08 -508.11986 0 18500 -508.11986 -508.11986 9.8414275e-09 1.9428599e-08 1.0872831e-08 -7.7714709e-10 -508.11986 0 18507 -508.11986 -508.11986 -1.629395e-08 -2.7762281e-08 -1.7471667e-08 -3.6479017e-09 -508.11986 0 Loop time of 1.03798 on 1 procs for 991 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 = -508.119305649 -508.119858141 -508.119858141 Force two-norm initial, final = 0.487253 2.70508e-11 Force max component initial, final = 0.420095 2.1902e-11 Final line search alpha, max atom move = 1 2.1902e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91452 | 0.91452 | 0.91452 | 0.0 | 88.11 Neigh | 0.0068314 | 0.0068314 | 0.0068314 | 0.0 | 0.66 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 2.68 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.08766 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18507 -508.01261 -508.01261 -46.753436 -1.9272554 -496.05906 357.72601 -508.01261 0 18600 -508.01356 -508.01356 -27.914446 -19.225651 -42.431582 -22.086104 -508.01356 0 18700 -508.01358 -508.01358 -6.9120023 -7.472175 0.079582951 -13.343415 -508.01358 0 18800 -508.01358 -508.01358 -1.4949081 -0.87690267 -0.18374211 -3.4240794 -508.01358 0 18900 -508.01358 -508.01358 0.58243007 0.5015483 0.24000081 1.0057411 -508.01358 0 19000 -508.01358 -508.01358 0.26147027 1.2803855 0.076562521 -0.57253719 -508.01358 0 19100 -508.01358 -508.01358 -0.042068259 -0.038914585 -0.04422282 -0.043067373 -508.01358 0 19200 -508.01358 -508.01358 0.016117597 0.067213912 -0.036833536 0.017972414 -508.01358 0 19300 -508.01358 -508.01358 -1.3570527e-05 -2.1806591e-05 -1.0262915e-05 -8.6420762e-06 -508.01358 0 19400 -508.01358 -508.01358 -6.5546843e-09 6.2536391e-09 -4.146606e-10 -2.5503031e-08 -508.01358 0 19488 -508.01358 -508.01358 -3.0769186e-10 5.0833767e-10 3.4362237e-09 -4.867637e-09 -508.01358 0 Loop time of 1.12968 on 1 procs for 981 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.012606407 -508.013583778 -508.013583778 Force two-norm initial, final = 0.506329 5.86763e-12 Force max component initial, final = 0.391401 3.84007e-12 Final line search alpha, max atom move = 1 3.84007e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93351 | 0.93351 | 0.93351 | 0.0 | 82.63 Neigh | 0.07085 | 0.07085 | 0.07085 | 0.0 | 6.27 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 2.93 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.09 Other | | 0.09099 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 138 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 : 19488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19488 -507.88229 -507.88229 17.345928 -168.72929 -411.38728 632.15435 -507.88229 0 19500 -507.88407 -507.88407 -316.10471 -459.64624 -181.87098 -306.79692 -507.88407 0 19600 -507.88438 -507.88438 -7.4537858 -16.757252 -5.5483865 -0.055718799 -507.88438 0 19700 -507.88438 -507.88438 -0.38429571 -0.86583152 0.16159184 -0.44864744 -507.88438 0 19800 -507.88438 -507.88438 0.42838901 -0.46441566 0.83392633 0.91565637 -507.88438 0 19900 -507.88438 -507.88438 0.0023995584 -0.010601269 0.02011798 -0.0023180364 -507.88438 0 20000 -507.88438 -507.88438 -0.0031524564 -0.0025581844 0.00077768671 -0.0076768715 -507.88438 0 20100 -507.88438 -507.88438 -7.0685034e-05 -9.6022544e-05 -9.0150717e-05 -2.5881842e-05 -507.88438 0 20200 -507.88438 -507.88438 -1.3923373e-07 -1.2657531e-07 -1.0916214e-07 -1.8196373e-07 -507.88438 0 20300 -507.88438 -507.88438 1.2912099e-07 9.7660536e-08 1.423133e-07 1.4738913e-07 -507.88438 0 20320 -507.88438 -507.88438 -6.7775283e-09 2.5404977e-08 -4.649832e-08 7.607586e-10 -507.88438 0 Loop time of 0.890771 on 1 procs for 832 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 = -507.882294301 -507.884382886 -507.884382886 Force two-norm initial, final = 0.644741 4.21856e-11 Force max component initial, final = 0.498791 3.66968e-11 Final line search alpha, max atom move = 1 3.66968e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77122 | 0.77122 | 0.77122 | 0.0 | 86.58 Neigh | 0.020496 | 0.020496 | 0.020496 | 0.0 | 2.30 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 2.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.0735 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20320 -507.73858 -507.73858 189.45102 -198.77122 -262.58283 1029.7071 -507.73858 0 20400 -507.74376 -507.74376 -6.8696437 -2.88954 -8.5166938 -9.2026973 -507.74376 0 20500 -507.74382 -507.74382 -0.41477986 -1.60476 3.723004 -3.3625836 -507.74382 0 20600 -507.74383 -507.74383 0.14314985 0.22386256 -0.37680785 0.58239485 -507.74383 0 20700 -507.74383 -507.74383 0.028246848 0.19516321 -0.11306101 0.0026383471 -507.74383 0 20800 -507.74383 -507.74383 -0.00039363857 -3.5720946e-06 0.0050782903 -0.0062556339 -507.74383 0 20817 -507.74383 -507.74383 0.00018626153 -0.0015582716 -0.0023792154 0.0044962717 -507.74383 0 Loop time of 0.55712 on 1 procs for 497 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 = -507.738583068 -507.743825051 -507.743825051 Force two-norm initial, final = 0.905661 5.93707e-06 Force max component initial, final = 0.812551 3.54757e-06 Final line search alpha, max atom move = 1 3.54757e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4539 | 0.4539 | 0.4539 | 0.0 | 81.47 Neigh | 0.040531 | 0.040531 | 0.040531 | 0.0 | 7.28 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 2.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04548 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20817 -507.60082 -507.60082 288.35677 -258.9716 -155.11357 1279.1555 -507.60082 0 20900 -507.60886 -507.60886 -28.392565 -9.0683281 -5.7891238 -70.320243 -507.60886 0 21000 -507.60891 -507.60891 0.11295873 0.26671455 0.87753348 -0.80537184 -507.60891 0 21100 -507.60891 -507.60891 0.17631003 -0.12513563 0.030834788 0.62323093 -507.60891 0 21200 -507.60891 -507.60891 0.0058816137 0.10906381 -0.085083593 -0.0063353747 -507.60891 0 21300 -507.60891 -507.60891 4.2929657e-05 4.1241255e-05 2.5880249e-05 6.1667467e-05 -507.60891 0 21400 -507.60891 -507.60891 1.647761e-07 3.9303778e-07 -1.7264087e-07 2.739314e-07 -507.60891 0 21500 -507.60891 -507.60891 -1.0503846e-08 -2.1829256e-08 -4.0368644e-09 -5.6454194e-09 -507.60891 0 21600 -507.60891 -507.60891 2.5791269e-09 1.8449633e-09 4.3781065e-09 1.514311e-09 -507.60891 0 21607 -507.60891 -507.60891 4.6406123e-10 3.1022708e-09 2.4115957e-10 -1.9512467e-09 -507.60891 0 Loop time of 0.865537 on 1 procs for 790 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 = -507.600818555 -507.608910396 -507.608910396 Force two-norm initial, final = 1.10101 3.3452e-12 Force max component initial, final = 1.00972 2.45031e-12 Final line search alpha, max atom move = 1 2.45031e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72913 | 0.72913 | 0.72913 | 0.0 | 84.24 Neigh | 0.038548 | 0.038548 | 0.038548 | 0.0 | 4.45 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 2.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.09 Other | | 0.0714 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21607 -507.47786 -507.47786 176.01242 -441.91349 -159.0717 1129.0224 -507.47786 0 21700 -507.48453 -507.48453 -9.0451781 -21.894556 32.278548 -37.519527 -507.48453 0 21800 -507.48455 -507.48455 0.73236433 -0.6789027 1.6929111 1.1830846 -507.48455 0 21900 -507.48455 -507.48455 0.26114842 1.0816429 0.093017173 -0.39121479 -507.48455 0 22000 -507.48455 -507.48455 0.014751562 0.040425669 -0.041582626 0.045411643 -507.48455 0 22100 -507.48455 -507.48455 0.056760863 0.050584208 0.061557746 0.058140635 -507.48455 0 22200 -507.48455 -507.48455 0.0002527408 0.00054000696 0.00034841862 -0.0001302032 -507.48455 0 22300 -507.48455 -507.48455 -2.1717255e-05 -6.3722323e-05 0.00027561991 -0.00027704935 -507.48455 0 22399 -507.48455 -507.48455 -9.6667114e-10 -1.1400927e-08 6.3697415e-09 2.1311716e-09 -507.48455 0 Loop time of 0.871713 on 1 procs for 792 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 = -507.477861387 -507.484549121 -507.484549121 Force two-norm initial, final = 1.02335 2.55292e-11 Force max component initial, final = 0.891635 9.00912e-12 Final line search alpha, max atom move = 1 9.00912e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74606 | 0.74606 | 0.74606 | 0.0 | 85.59 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 2.79 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 2.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.07493 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22399 -507.36539 -507.36539 76.529789 -561.38008 -140.74119 931.71064 -507.36539 0 22400 -507.36563 -507.36563 -88.631188 -67.529609 -10.674512 -187.68944 -507.36563 0 22500 -507.37038 -507.37038 7.4271948 42.808162 -20.911253 0.38467566 -507.37038 0 22600 -507.37039 -507.37039 -0.21046011 0.13715516 -0.53391446 -0.23462104 -507.37039 0 22700 -507.37039 -507.37039 -0.41052238 -0.84954578 -0.78882648 0.40680511 -507.37039 0 22800 -507.37039 -507.37039 0.0031591727 0.0034799731 0.0034208522 0.0025766927 -507.37039 0 22900 -507.37039 -507.37039 -1.6282622e-06 1.6912227e-07 -2.9408577e-06 -2.1130512e-06 -507.37039 0 23000 -507.37039 -507.37039 -7.0834499e-09 -7.2476771e-09 -7.7902509e-09 -6.2124217e-09 -507.37039 0 23054 -507.37039 -507.37039 -8.4539315e-09 2.3898569e-09 -6.7803203e-09 -2.0971331e-08 -507.37039 0 Loop time of 0.72546 on 1 procs for 655 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 = -507.365391674 -507.370391229 -507.370391229 Force two-norm initial, final = 0.915998 1.75928e-11 Force max component initial, final = 0.73612 1.65679e-11 Final line search alpha, max atom move = 1 1.65679e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62292 | 0.62292 | 0.62292 | 0.0 | 85.87 Neigh | 0.017311 | 0.017311 | 0.017311 | 0.0 | 2.39 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 2.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06378 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23054 -507.26406 -507.26406 -6.6745687 -636.95967 -119.06606 736.00202 -507.26406 0 23100 -507.26748 -507.26748 -5.1108359 27.175388 -5.327053 -37.180843 -507.26748 0 23200 -507.26758 -507.26758 -0.19985615 -1.3370155 1.7137363 -0.97628918 -507.26758 0 23300 -507.26758 -507.26758 -0.57336143 -0.54513721 -0.34116126 -0.83378581 -507.26758 0 23400 -507.26758 -507.26758 -0.040425515 0.14400889 -0.29161084 0.026325412 -507.26758 0 23500 -507.26758 -507.26758 0.00017306534 0.00041444124 -0.00035456262 0.0004593174 -507.26758 0 23600 -507.26758 -507.26758 1.7984378e-06 1.387015e-06 2.1389053e-06 1.8693932e-06 -507.26758 0 23700 -507.26758 -507.26758 2.009459e-08 -5.1542513e-08 1.4320999e-07 -3.1383706e-08 -507.26758 0 23800 -507.26758 -507.26758 -6.2166072e-09 -1.1526186e-08 -6.8344497e-09 -2.8918591e-10 -507.26758 0 23895 -507.26758 -507.26758 -3.8885502e-11 1.3119649e-09 -7.0467112e-09 5.6180897e-09 -507.26758 0 Loop time of 0.920466 on 1 procs for 841 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 = -507.264064997 -507.267579561 -507.267579561 Force two-norm initial, final = 0.815042 8.06095e-12 Force max component initial, final = 0.581703 5.5702e-12 Final line search alpha, max atom move = 1 5.5702e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7813 | 0.7813 | 0.7813 | 0.0 | 84.88 Neigh | 0.034197 | 0.034197 | 0.034197 | 0.0 | 3.72 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 2.86 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.07761 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23895 -507.17583 -507.17583 -62.619072 -646.9911 -101.45249 560.58637 -507.17583 0 23900 -507.17746 -507.17746 -54.864163 -322.77217 314.72463 -156.54495 -507.17746 0 24000 -507.17816 -507.17816 -3.0110884 -5.9694634 -8.2877158 5.2239139 -507.17816 0 24100 -507.17817 -507.17817 -1.4794312 -0.14550806 -1.571175 -2.7216107 -507.17817 0 24200 -507.17817 -507.17817 -0.35245499 -0.45256543 -0.067345861 -0.53745366 -507.17817 0 24300 -507.17817 -507.17817 0.38025339 0.52038657 -0.035828646 0.65620223 -507.17817 0 24400 -507.17817 -507.17817 0.0016572064 0.0030368516 0.0016888496 0.00024591796 -507.17817 0 24500 -507.17817 -507.17817 -0.0004881347 -0.0008204147 -4.8427007e-05 -0.0005955624 -507.17817 0 24600 -507.17817 -507.17817 8.5178007e-08 -1.8950051e-06 1.1856531e-06 9.6488602e-07 -507.17817 0 24700 -507.17817 -507.17817 2.7630698e-08 1.0119443e-08 -4.9940215e-08 1.2271287e-07 -507.17817 0 24720 -507.17817 -507.17817 1.0263858e-08 1.3689296e-08 6.3410454e-09 1.0761232e-08 -507.17817 0 Loop time of 0.880931 on 1 procs for 825 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 = -507.175832608 -507.178167269 -507.178167269 Force two-norm initial, final = 0.71257 1.57977e-11 Force max component initial, final = 0.5115 1.0827e-11 Final line search alpha, max atom move = 1 1.0827e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7438 | 0.7438 | 0.7438 | 0.0 | 84.43 Neigh | 0.036133 | 0.036133 | 0.036133 | 0.0 | 4.10 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 2.97 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.07382 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 79 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 : 24720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24720 -507.10301 -507.10301 -80.853002 -572.33066 -87.085147 416.8568 -507.10301 0 24800 -507.10446 -507.10446 2.6420816 -0.18298404 9.9783748 -1.8691461 -507.10446 0 24900 -507.10447 -507.10447 -3.8449902 -3.2260464 -0.084565572 -8.2243587 -507.10447 0 25000 -507.10447 -507.10447 4.3493759 1.6466826 6.1400894 5.2613558 -507.10447 0 25100 -507.10447 -507.10447 0.1807517 -0.080452942 0.039033526 0.58367452 -507.10447 0 25200 -507.10447 -507.10447 0.013018179 -0.041323035 0.092395923 -0.01201835 -507.10447 0 25300 -507.10447 -507.10447 9.9432389e-05 0.00046304337 -0.00015246769 -1.2278516e-05 -507.10447 0 25400 -507.10447 -507.10447 9.3127153e-07 1.1923998e-05 -2.6503486e-06 -6.4798345e-06 -507.10447 0 25500 -507.10447 -507.10447 -6.0796619e-09 -5.2330837e-08 6.4165989e-08 -3.0074138e-08 -507.10447 0 25600 -507.10447 -507.10447 9.4526005e-09 1.0955555e-08 5.1277614e-09 1.2274486e-08 -507.10447 0 25700 -507.10447 -507.10447 -1.8568469e-09 3.1478899e-09 -7.1017173e-09 -1.6167134e-09 -507.10447 0 25710 -507.10447 -507.10447 -7.3764464e-09 -4.6320352e-09 -9.2347999e-09 -8.2625043e-09 -507.10447 0 Loop time of 1.02323 on 1 procs for 990 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 = -507.103006564 -507.104469364 -507.104469364 Force two-norm initial, final = 0.58818 1.31102e-11 Force max component initial, final = 0.452576 7.3029e-12 Final line search alpha, max atom move = 1 7.3029e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88774 | 0.88774 | 0.88774 | 0.0 | 86.76 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 1.82 Comm | 0.028529 | 0.028529 | 0.028529 | 0.0 | 2.79 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.08713 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25710 -507.04767 -507.04767 -61.71338 -416.11741 -76.091648 307.06892 -507.04767 0 25800 -507.04852 -507.04852 9.7840077 2.066255 10.735971 16.549797 -507.04852 0 25900 -507.04852 -507.04852 -0.44725897 -0.14110587 -0.49576621 -0.70490481 -507.04852 0 26000 -507.04852 -507.04852 0.00056992747 0.0023378488 -0.0029894052 0.0023613388 -507.04852 0 26100 -507.04852 -507.04852 1.223014e-05 1.2498669e-05 1.2225822e-05 1.196593e-05 -507.04852 0 26200 -507.04852 -507.04852 -1.1081436e-08 -1.6848988e-08 -7.7879891e-09 -8.6073318e-09 -507.04852 0 26273 -507.04852 -507.04852 -2.3370606e-09 6.8416943e-09 -1.1186917e-08 -2.6659591e-09 -507.04852 0 Loop time of 0.623715 on 1 procs for 563 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 = -507.047665945 -507.048517504 -507.048517504 Force two-norm initial, final = 0.43282 1.32588e-11 Force max component initial, final = 0.329105 8.84818e-12 Final line search alpha, max atom move = 1 8.84818e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 84.39 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 4.08 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 3.01 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.0524 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26273 -507.01098 -507.01098 -27.042212 -221.31708 -75.393319 215.58376 -507.01098 0 26300 -507.01136 -507.01136 -37.791116 -89.730169 16.329437 -39.972616 -507.01136 0 26400 -507.0114 -507.0114 -0.67988459 2.3576907 -4.4313893 0.034044802 -507.0114 0 26500 -507.0114 -507.0114 2.3202169 1.4854266 2.6224892 2.852735 -507.0114 0 26600 -507.0114 -507.0114 -0.034760794 -0.65386975 0.10820342 0.44138395 -507.0114 0 26700 -507.0114 -507.0114 0.023700273 -0.21311134 0.23751536 0.046696798 -507.0114 0 26800 -507.0114 -507.0114 -0.0026474784 0.0027074512 -0.0044594465 -0.0061904398 -507.0114 0 26900 -507.0114 -507.0114 -0.001968908 0.0010406389 -0.0052276544 -0.0017197084 -507.0114 0 27000 -507.0114 -507.0114 5.0729209e-06 -9.3379653e-06 2.1149821e-05 3.4069075e-06 -507.0114 0 27092 -507.0114 -507.0114 -2.9545744e-07 -2.9499337e-07 -2.8987101e-07 -3.0150794e-07 -507.0114 0 Loop time of 0.863438 on 1 procs for 819 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 = -507.010980692 -507.011399836 -507.011399836 Force two-norm initial, final = 0.267271 4.05614e-10 Force max component initial, final = 0.175063 2.38493e-10 Final line search alpha, max atom move = 1 2.38493e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73589 | 0.73589 | 0.73589 | 0.0 | 85.23 Neigh | 0.029601 | 0.029601 | 0.029601 | 0.0 | 3.43 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 2.86 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.10 Other | | 0.07223 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27092 -506.99243 -506.99243 -10.989449 -72.429121 -77.170276 116.63105 -506.99243 0 27100 -506.99253 -506.99253 -24.16208 3.0021886 10.285053 -85.77348 -506.99253 0 27200 -506.99256 -506.99256 0.35852278 0.31465628 0.95874203 -0.19782995 -506.99256 0 27300 -506.99256 -506.99256 0.056825169 -0.040963937 0.085203085 0.12623636 -506.99256 0 27400 -506.99256 -506.99256 0.015979974 0.019926584 0.0082125213 0.019800817 -506.99256 0 27500 -506.99256 -506.99256 0.025858125 0.027630814 0.026012116 0.023931447 -506.99256 0 27600 -506.99256 -506.99256 -5.2640315e-06 -5.4359184e-06 -4.7987123e-06 -5.5574638e-06 -506.99256 0 27656 -506.99256 -506.99256 6.0753978e-09 3.3709893e-08 -1.5702346e-07 1.4153976e-07 -506.99256 0 Loop time of 0.606831 on 1 procs for 564 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 = -506.992432952 -506.992556456 -506.992556456 Force two-norm initial, final = 0.133969 1.80007e-10 Force max component initial, final = 0.0922659 1.24228e-10 Final line search alpha, max atom move = 1 1.24228e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52438 | 0.52438 | 0.52438 | 0.0 | 86.41 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 1.94 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 2.81 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.053 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27656 -506.99024 -506.99024 -3.8180744 30.94868 -54.817365 12.414462 -506.99024 0 27700 -506.99025 -506.99025 -0.045096694 0.84175465 -0.13382073 -0.84322401 -506.99025 0 27800 -506.99025 -506.99025 0.20036865 0.38968754 -0.015433227 0.22685164 -506.99025 0 27900 -506.99025 -506.99025 0.060616256 0.030191563 0.092518134 0.05913907 -506.99025 0 28000 -506.99025 -506.99025 0.0064249791 0.0045025618 0.0047453045 0.010027071 -506.99025 0 28100 -506.99025 -506.99025 2.8923641e-06 6.7893748e-07 3.955163e-06 4.0429917e-06 -506.99025 0 28200 -506.99025 -506.99025 -2.0700085e-09 1.5734071e-09 4.0722039e-09 -1.1855636e-08 -506.99025 0 28300 -506.99025 -506.99025 4.8050102e-09 -7.1803709e-09 -4.203182e-10 2.201572e-08 -506.99025 0 28320 -506.99025 -506.99025 2.8750428e-09 -3.5432646e-09 1.0695706e-09 1.1098822e-08 -506.99025 0 Loop time of 0.708025 on 1 procs for 664 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.990240428 -506.99024638 -506.99024638 Force two-norm initial, final = 0.0520234 1.1479e-11 Force max component initial, final = 0.0433683 8.78072e-12 Final line search alpha, max atom move = 1 8.78072e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62307 | 0.62307 | 0.62307 | 0.0 | 88.00 Neigh | 0.0016284 | 0.0016284 | 0.0016284 | 0.0 | 0.23 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.06318 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28320 -507.00451 -507.00451 3.5043791 134.6833 -24.886948 -99.28321 -507.00451 0 28400 -507.00459 -507.00459 -0.8986262 -0.90455893 1.6712169 -3.4625365 -507.00459 0 28500 -507.00459 -507.00459 -0.38398165 0.26357967 0.063282839 -1.4788074 -507.00459 0 28600 -507.00459 -507.00459 -0.081624039 -0.73171117 -0.037564944 0.524404 -507.00459 0 28700 -507.00459 -507.00459 0.0061925444 0.04231978 0.057788453 -0.0815306 -507.00459 0 28755 -507.00459 -507.00459 0.0044682309 0.011174312 0.0043755002 -0.0021451197 -507.00459 0 Loop time of 0.46148 on 1 procs for 435 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 = -507.004508674 -507.004587196 -507.004587196 Force two-norm initial, final = 0.138837 1.71678e-05 Force max component initial, final = 0.106554 8.83969e-06 Final line search alpha, max atom move = 1 8.83969e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39881 | 0.39881 | 0.39881 | 0.0 | 86.42 Neigh | 0.0094285 | 0.0094285 | 0.0094285 | 0.0 | 2.04 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 2.74 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.04005 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28755 -507.03787 -507.03787 -3.5884227 234.46421 -11.354143 -233.87533 -507.03787 0 28800 -507.03822 -507.03822 9.4255064 6.5576881 9.5195163 12.199315 -507.03822 0 28900 -507.03825 -507.03825 -0.056734814 -3.0786974 -2.0008575 4.9093504 -507.03825 0 29000 -507.03825 -507.03825 0.14562453 2.8150751 -2.2452842 -0.13291728 -507.03825 0 29100 -507.03825 -507.03825 -0.53695386 0.33186443 -1.6745561 -0.26816988 -507.03825 0 29200 -507.03825 -507.03825 0.0096579218 0.010268834 0.014557848 0.0041470833 -507.03825 0 29300 -507.03825 -507.03825 3.7518554e-05 4.6043488e-05 -2.0624081e-05 8.7136255e-05 -507.03825 0 29400 -507.03825 -507.03825 2.2431595e-05 3.4378102e-05 2.7527871e-05 5.388814e-06 -507.03825 0 29500 -507.03825 -507.03825 1.5466758e-07 -1.0882365e-06 -1.5170795e-06 3.0693187e-06 -507.03825 0 29600 -507.03825 -507.03825 -6.953789e-09 -9.8999098e-09 -4.7851962e-09 -6.1762609e-09 -507.03825 0 29689 -507.03825 -507.03825 -2.2469717e-09 1.8474714e-09 -1.5040939e-09 -7.0842927e-09 -507.03825 0 Loop time of 0.994495 on 1 procs for 934 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 = -507.037873284 -507.03824746 -507.03824746 Force two-norm initial, final = 0.273867 6.00834e-12 Force max component initial, final = 0.185485 5.60435e-12 Final line search alpha, max atom move = 1 5.60435e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85796 | 0.85796 | 0.85796 | 0.0 | 86.27 Neigh | 0.021478 | 0.021478 | 0.021478 | 0.0 | 2.16 Comm | 0.02892 | 0.02892 | 0.02892 | 0.0 | 2.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.08501 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29689 -507.0924 -507.0924 4.748774 385.82761 -5.6580739 -365.92321 -507.0924 0 29700 -507.0931 -507.0931 -7.8239908 -50.44914 -2.7573849 29.734553 -507.0931 0 29800 -507.09326 -507.09326 15.283072 15.767502 16.459925 13.62179 -507.09326 0 29900 -507.09326 -507.09326 -0.25003487 0.30055151 -0.69338764 -0.35726848 -507.09326 0 30000 -507.09326 -507.09326 0.36882547 0.52238546 0.085996228 0.49809473 -507.09326 0 30100 -507.09326 -507.09326 -0.027258916 -0.020958242 -0.03567185 -0.025146656 -507.09326 0 30200 -507.09326 -507.09326 2.307515e-06 7.5719845e-06 3.2110856e-06 -3.8605252e-06 -507.09326 0 30300 -507.09326 -507.09326 2.7998977e-08 1.8794772e-07 -1.2026976e-07 1.6318974e-08 -507.09326 0 30400 -507.09326 -507.09326 -3.7401445e-09 -3.9554922e-09 -4.1461273e-09 -3.1188138e-09 -507.09326 0 30429 -507.09326 -507.09326 9.8518103e-10 -7.4756102e-09 6.8845323e-09 3.546621e-09 -507.09326 0 Loop time of 0.801764 on 1 procs for 740 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 = -507.092404794 -507.093259865 -507.093259865 Force two-norm initial, final = 0.437156 1.05368e-11 Force max component initial, final = 0.305191 5.91161e-12 Final line search alpha, max atom move = 1 5.91161e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68378 | 0.68378 | 0.68378 | 0.0 | 85.28 Neigh | 0.025459 | 0.025459 | 0.025459 | 0.0 | 3.18 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 2.86 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.06866 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22262 ave 22262 max 22262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22262 Ave neighs/atom = 191.914 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30429 -507.16809 -507.16809 15.576243 528.38865 11.887388 -493.54731 -507.16809 0 30500 -507.16953 -507.16953 -9.3144258 -3.8656772 -17.468225 -6.6093749 -507.16953 0 30600 -507.16957 -507.16957 2.8881772 6.9521399 2.8185047 -1.106113 -507.16957 0 30700 -507.16957 -507.16957 -4.4867364 -7.7521702 -3.4692001 -2.238839 -507.16957 0 30800 -507.16957 -507.16957 -3.7044015 -7.682062 -5.6444614 2.2133188 -507.16957 0 30900 -507.16957 -507.16957 -0.18571736 0.072451339 -0.28416004 -0.34544338 -507.16957 0 31000 -507.16957 -507.16957 -0.14600706 -0.36010418 -0.17715516 0.099238168 -507.16957 0 31100 -507.16957 -507.16957 -0.066133745 -0.018491005 -0.19203523 0.012124999 -507.16957 0 31200 -507.16957 -507.16957 -4.7486401e-05 -4.5282019e-05 -4.5331055e-05 -5.184613e-05 -507.16957 0 31300 -507.16957 -507.16957 -2.0107802e-10 -6.5280365e-09 1.7255791e-09 4.1992233e-09 -507.16957 0 31390 -507.16957 -507.16957 2.3013418e-09 2.8199986e-09 6.9755311e-10 3.3864738e-09 -507.16957 0 Loop time of 1.03767 on 1 procs for 961 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 = -507.168089133 -507.16957372 -507.16957372 Force two-norm initial, final = 0.59308 4.35955e-12 Force max component initial, final = 0.417884 2.67831e-12 Final line search alpha, max atom move = 1 2.67831e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86747 | 0.86747 | 0.86747 | 0.0 | 83.60 Neigh | 0.052423 | 0.052423 | 0.052423 | 0.0 | 5.05 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 2.93 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08623 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31390 -507.26338 -507.26338 10.841672 621.50269 33.569653 -622.54732 -507.26338 0 31400 -507.26528 -507.26528 -149.85226 -167.90737 -136.90937 -144.74004 -507.26528 0 31500 -507.26566 -507.26566 -27.871674 -59.687719 -10.072321 -13.854981 -507.26566 0 31600 -507.26566 -507.26566 1.9516355 2.2009022 -0.23948172 3.893486 -507.26566 0 31700 -507.26566 -507.26566 -0.083451319 -0.42576587 -0.28563786 0.46104977 -507.26566 0 31800 -507.26566 -507.26566 -0.003774655 0.0086823352 0.043773244 -0.063779544 -507.26566 0 31900 -507.26566 -507.26566 -1.2024923e-05 -2.0838564e-05 4.9477761e-06 -2.0183982e-05 -507.26566 0 32000 -507.26566 -507.26566 5.803944e-09 5.5520223e-09 1.6744765e-08 -4.8849551e-09 -507.26566 0 32100 -507.26566 -507.26566 1.8187226e-09 1.468938e-11 4.1232399e-10 5.0291544e-09 -507.26566 0 32155 -507.26566 -507.26566 1.915501e-09 2.2386985e-09 4.0082587e-09 -5.0045437e-10 -507.26566 0 Loop time of 0.802208 on 1 procs for 765 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 = -507.263380369 -507.265663791 -507.265663791 Force two-norm initial, final = 0.723075 4.06144e-12 Force max component initial, final = 0.49225 3.16902e-12 Final line search alpha, max atom move = 1 3.16902e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68176 | 0.68176 | 0.68176 | 0.0 | 84.99 Neigh | 0.028245 | 0.028245 | 0.028245 | 0.0 | 3.52 Comm | 0.023058 | 0.023058 | 0.023058 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.06824 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32155 -507.37602 -507.37602 -27.104081 644.113 52.996275 -778.42152 -507.37602 0 32200 -507.37926 -507.37926 37.11666 4.7350538 58.354647 48.26028 -507.37926 0 32300 -507.37939 -507.37939 -1.3325076 -10.543407 1.6604409 4.8854437 -507.37939 0 32400 -507.37939 -507.37939 0.096288723 0.50225985 -0.63154792 0.41815424 -507.37939 0 32500 -507.37939 -507.37939 -0.019167721 -0.023684605 0.0046327179 -0.038451276 -507.37939 0 32600 -507.37939 -507.37939 -1.3487235e-05 0.00013299681 0.00016449613 -0.00033795464 -507.37939 0 32700 -507.37939 -507.37939 3.1059604e-08 5.6564125e-07 2.8732861e-07 -7.5979105e-07 -507.37939 0 32800 -507.37939 -507.37939 -1.2060687e-08 -3.0836996e-08 1.1457077e-08 -1.6802142e-08 -507.37939 0 32860 -507.37939 -507.37939 -1.5538147e-09 3.7609791e-10 -2.3669154e-09 -2.6706264e-09 -507.37939 0 Loop time of 0.751481 on 1 procs for 705 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 = -507.376022954 -507.379389947 -507.379389947 Force two-norm initial, final = 0.834127 3.12156e-12 Force max component initial, final = 0.615357 2.11132e-12 Final line search alpha, max atom move = 1 2.11132e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63345 | 0.63345 | 0.63345 | 0.0 | 84.29 Neigh | 0.031568 | 0.031568 | 0.031568 | 0.0 | 4.20 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 2.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.06317 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32860 -507.504 -507.504 -113.47562 591.24459 68.614334 -1000.2858 -507.504 0 32900 -507.50873 -507.50873 -0.28969005 52.03204 -47.249141 -5.6519691 -507.50873 0 33000 -507.50897 -507.50897 -2.1408175 -4.0232812 -2.1812432 -0.21792812 -507.50897 0 33100 -507.50897 -507.50897 0.80583509 -5.4960208 1.9731543 5.9403718 -507.50897 0 33200 -507.50897 -507.50897 -0.83195211 -0.25602892 -1.694361 -0.5454664 -507.50897 0 33300 -507.50897 -507.50897 0.24203841 0.46979716 0.20702161 0.049296476 -507.50897 0 33400 -507.50897 -507.50897 0.00095743043 0.00088550882 0.00084085682 0.0011459256 -507.50897 0 33500 -507.50897 -507.50897 2.701082e-05 4.308357e-05 4.358815e-05 -5.6392604e-06 -507.50897 0 33600 -507.50897 -507.50897 3.7826136e-09 6.3463949e-08 -8.2855487e-09 -4.383056e-08 -507.50897 0 33700 -507.50897 -507.50897 -8.6773804e-09 -5.8791698e-09 -1.6924357e-08 -3.2286141e-09 -507.50897 0 33723 -507.50897 -507.50897 -6.3813519e-10 -9.180486e-09 -1.9586322e-09 9.2247127e-09 -507.50897 0 Loop time of 0.904867 on 1 procs for 863 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.504002218 -507.50897186 -507.50897186 Force two-norm initial, final = 0.961985 1.18921e-11 Force max component initial, final = 0.790531 7.29092e-12 Final line search alpha, max atom move = 1 7.29092e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76952 | 0.76952 | 0.76952 | 0.0 | 85.04 Neigh | 0.030718 | 0.030718 | 0.030718 | 0.0 | 3.39 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 2.91 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.07727 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33723 -507.64658 -507.64658 -220.71881 499.28288 80.214727 -1241.654 -507.64658 0 33800 -507.65335 -507.65335 -22.078822 -80.529224 29.53158 -15.238822 -507.65335 0 33900 -507.65341 -507.65341 -0.29498157 -0.031601137 -0.84007447 -0.013269111 -507.65341 0 34000 -507.65341 -507.65341 -0.55533744 -0.67875148 -0.1124309 -0.87482993 -507.65341 0 34100 -507.65341 -507.65341 2.0774621e-05 -0.011609377 0.048866487 -0.037194786 -507.65341 0 34200 -507.65341 -507.65341 1.8206406e-06 5.4083144e-06 -2.3957506e-05 2.4011113e-05 -507.65341 0 34300 -507.65341 -507.65341 3.5214627e-09 1.5148412e-08 1.6826341e-07 -1.7284744e-07 -507.65341 0 34301 -507.65341 -507.65341 -3.788055e-08 -5.0182397e-08 -2.9879941e-08 -3.3579314e-08 -507.65341 0 Loop time of 0.631287 on 1 procs for 578 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.646584504 -507.653412455 -507.653412455 Force two-norm initial, final = 1.10791 5.63671e-11 Force max component initial, final = 0.98095 3.96231e-11 Final line search alpha, max atom move = 1 3.96231e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 82.23 Neigh | 0.040698 | 0.040698 | 0.040698 | 0.0 | 6.45 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 3.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.05184 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34301 -507.80354 -507.80354 -331.19287 361.60906 65.560872 -1420.7486 -507.80354 0 34400 -507.81184 -507.81184 -5.8997842 1.4296733 -21.55377 2.4247445 -507.81184 0 34500 -507.81187 -507.81187 0.42897508 5.5620133 -2.7677165 -1.5073715 -507.81187 0 34600 -507.81187 -507.81187 0.11753047 -0.14161718 0.19856494 0.29564364 -507.81187 0 34700 -507.81187 -507.81187 -0.0028067958 -0.013776328 0.0021203672 0.003235574 -507.81187 0 34786 -507.81187 -507.81187 -6.8532437e-07 8.7501685e-07 -2.0207599e-06 -9.1023005e-07 -507.81187 0 Loop time of 0.525809 on 1 procs for 485 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 = -507.803538012 -507.811866715 -507.811866715 Force two-norm initial, final = 1.21428 6.16826e-09 Force max component initial, final = 1.12199 1.5952e-09 Final line search alpha, max atom move = 1 1.5952e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43028 | 0.43028 | 0.43028 | 0.0 | 81.83 Neigh | 0.036185 | 0.036185 | 0.036185 | 0.0 | 6.88 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 3.05 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.09 Other | | 0.04275 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 74 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 : 34786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34786 -507.97289 -507.97289 -381.99053 204.7177 67.497695 -1418.187 -507.97289 0 34800 -507.97885 -507.97885 9.0239218 -145.14179 -57.447227 229.66078 -507.97885 0 34900 -507.98005 -507.98005 13.626107 13.122619 -6.5254033 34.281106 -507.98005 0 35000 -507.98007 -507.98007 -6.1760051 -11.327651 -2.1211504 -5.079214 -507.98007 0 35100 -507.98008 -507.98008 -0.42367072 -0.74046115 -2.6152233 2.0846723 -507.98008 0 35200 -507.98008 -507.98008 -0.72646044 -0.69850461 -0.49744277 -0.98343394 -507.98008 0 35300 -507.98008 -507.98008 -0.043499247 -0.067356781 -0.11457956 0.051438603 -507.98008 0 35400 -507.98008 -507.98008 -0.00044609669 0.19323706 0.11540778 -0.30998313 -507.98008 0 35500 -507.98008 -507.98008 -0.0069152223 -0.025914858 0.0082181844 -0.0030489935 -507.98008 0 35600 -507.98008 -507.98008 -1.2521723e-05 -5.8208825e-05 -1.6797434e-05 3.7441091e-05 -507.98008 0 35700 -507.98008 -507.98008 -4.9825085e-08 8.1128741e-07 -6.2062869e-08 -8.9869979e-07 -507.98008 0 35800 -507.98008 -507.98008 -6.061901e-09 -8.4214038e-09 -3.2814915e-09 -6.4828077e-09 -507.98008 0 35828 -507.98008 -507.98008 1.2955406e-09 -8.3421128e-09 -6.2951288e-09 1.8523863e-08 -507.98008 0 Loop time of 1.21328 on 1 procs for 1042 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 = -507.972891593 -507.980080509 -507.980080509 Force two-norm initial, final = 1.18813 1.70077e-11 Force max component initial, final = 1.11949 1.46245e-11 Final line search alpha, max atom move = 1 1.46245e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 82.68 Neigh | 0.066835 | 0.066835 | 0.066835 | 0.0 | 5.51 Comm | 0.036063 | 0.036063 | 0.036063 | 0.0 | 2.97 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.04 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.1056 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 130 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35828 -508.13827 -508.13827 -244.63951 142.8086 211.62096 -1088.3481 -508.13827 0 35900 -508.14163 -508.14163 5.9358635 1.7585358 -19.974052 36.023107 -508.14163 0 36000 -508.14171 -508.14171 -0.049751283 0.53821553 0.42305917 -1.1105285 -508.14171 0 36100 -508.14171 -508.14171 -0.061028312 -0.066353125 0.67333992 -0.79007173 -508.14171 0 36200 -508.14171 -508.14171 0.048080461 -0.062544035 -0.32356284 0.53034826 -508.14171 0 36291 -508.14171 -508.14171 -0.031734803 -0.20714643 0.033938482 0.078003535 -508.14171 0 Loop time of 0.539876 on 1 procs for 463 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 = -508.1382679 -508.141708842 -508.141708842 Force two-norm initial, final = 0.920696 0.000177707 Force max component initial, final = 0.858835 0.000163423 Final line search alpha, max atom move = 1 0.000163423 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40899 | 0.40899 | 0.40899 | 0.0 | 75.76 Neigh | 0.071755 | 0.071755 | 0.071755 | 0.0 | 13.29 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 3.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04088 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 147 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 : 36291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36291 -508.28014 -508.28014 -219.68511 -68.180986 315.62064 -906.495 -508.28014 0 36300 -508.28173 -508.28173 -272.54107 -57.136489 -711.26823 -49.218491 -508.28173 0 36400 -508.28216 -508.28216 2.1010062 4.4342064 -14.631745 16.500557 -508.28216 0 36500 -508.28216 -508.28216 0.67715961 0.75618231 -1.871471 3.1467675 -508.28216 0 36600 -508.28216 -508.28216 3.5046019 4.3009001 2.3627152 3.8501905 -508.28216 0 36700 -508.28216 -508.28216 0.047791991 0.25710546 0.027484521 -0.14121401 -508.28216 0 36800 -508.28216 -508.28216 0.022956865 0.027514209 0.0072176157 0.034138769 -508.28216 0 36900 -508.28216 -508.28216 -0.00020800966 -0.00025732936 -0.00066858407 0.00030188446 -508.28216 0 37000 -508.28216 -508.28216 -1.0972881e-06 -1.9233356e-05 3.7849694e-05 -2.1908202e-05 -508.28216 0 37100 -508.28216 -508.28216 3.3046377e-10 -3.3239384e-08 9.9740201e-08 -6.5509425e-08 -508.28216 0 37157 -508.28216 -508.28216 -3.4462313e-09 -3.792447e-09 -2.9508723e-09 -3.5953747e-09 -508.28216 0 Loop time of 0.923538 on 1 procs for 866 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 = -508.280137395 -508.2821635 -508.2821635 Force two-norm initial, final = 0.784386 6.16553e-12 Force max component initial, final = 0.715219 2.9919e-12 Final line search alpha, max atom move = 1 2.9919e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77443 | 0.77443 | 0.77443 | 0.0 | 83.85 Neigh | 0.042358 | 0.042358 | 0.042358 | 0.0 | 4.59 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 3.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.07738 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37157 -508.39368 -508.39368 -281.29809 -366.71475 358.5329 -835.71243 -508.39368 0 37200 -508.39524 -508.39524 -45.317131 8.9881073 -61.507785 -83.431715 -508.39524 0 37300 -508.39532 -508.39532 -17.643332 -17.519664 -35.614757 0.20442587 -508.39532 0 37400 -508.39533 -508.39533 7.9964148 7.7831058 10.35179 5.8543489 -508.39533 0 37500 -508.39533 -508.39533 0.62296476 0.64120744 1.0437542 0.1839327 -508.39533 0 37600 -508.39533 -508.39533 -0.24042068 -0.44144913 -0.13333708 -0.14647585 -508.39533 0 37700 -508.39533 -508.39533 -0.010131605 -0.031556654 -0.0020187041 0.0031805435 -508.39533 0 37800 -508.39533 -508.39533 -0.0002201152 0.00075934383 0.00026715273 -0.0016868421 -508.39533 0 37900 -508.39533 -508.39533 9.0035604e-07 2.0007464e-06 -6.4507762e-07 1.3453993e-06 -508.39533 0 37932 -508.39533 -508.39533 -4.3236534e-06 -4.6212735e-06 -5.164751e-06 -3.1849356e-06 -508.39533 0 Loop time of 0.904828 on 1 procs for 775 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 = -508.393676819 -508.395332008 -508.395332008 Force two-norm initial, final = 0.791569 6.07415e-09 Force max component initial, final = 0.659292 4.07289e-09 Final line search alpha, max atom move = 1 4.07289e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69954 | 0.69954 | 0.69954 | 0.0 | 77.31 Neigh | 0.10488 | 0.10488 | 0.10488 | 0.0 | 11.59 Comm | 0.029331 | 0.029331 | 0.029331 | 0.0 | 3.24 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.0701 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 206 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 : 37932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37932 -508.47713 -508.47713 -300.955 -577.11032 385.31008 -711.06476 -508.47713 0 38000 -508.47838 -508.47838 3.9755267 14.530528 -10.420483 7.8165345 -508.47838 0 38100 -508.47841 -508.47841 5.0258089 6.2077366 7.6642724 1.2054176 -508.47841 0 38200 -508.47841 -508.47841 0.69004059 1.5972446 2.4919228 -2.0190455 -508.47841 0 38300 -508.47841 -508.47841 -2.0393868 -3.2941224 -1.7971587 -1.0268792 -508.47841 0 38400 -508.47841 -508.47841 -0.013054094 -0.0091431956 -0.012177319 -0.017841767 -508.47841 0 38500 -508.47841 -508.47841 -0.00071336031 -0.0011559469 -0.00093000922 -5.4124796e-05 -508.47841 0 38600 -508.47841 -508.47841 5.7885964e-05 -0.00029808707 -0.00022155124 0.00069329621 -508.47841 0 38700 -508.47841 -508.47841 -3.3310963e-07 -7.8010466e-07 -1.4996669e-07 -6.9257549e-08 -508.47841 0 38753 -508.47841 -508.47841 2.2351442e-07 1.9462351e-07 4.1502081e-07 6.0898924e-08 -508.47841 0 Loop time of 0.909278 on 1 procs for 821 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 = -508.477127305 -508.478414005 -508.478414005 Force two-norm initial, final = 0.796072 3.70777e-10 Force max component initial, final = 0.560871 3.27217e-10 Final line search alpha, max atom move = 1 3.27217e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75239 | 0.75239 | 0.75239 | 0.0 | 82.75 Neigh | 0.052473 | 0.052473 | 0.052473 | 0.0 | 5.77 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.07618 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38753 -508.52826 -508.52826 -227.16701 -635.54205 424.62786 -470.58683 -508.52826 0 38800 -508.52892 -508.52892 -0.81495268 -23.766021 16.621658 4.6995047 -508.52892 0 38900 -508.52894 -508.52894 -2.0118511 -0.99467508 -2.783398 -2.2574804 -508.52894 0 39000 -508.52894 -508.52894 0.096413819 -0.34996223 0.021580485 0.6176232 -508.52894 0 39100 -508.52894 -508.52894 -0.079293094 -0.086116062 -0.097728363 -0.054034857 -508.52894 0 39200 -508.52894 -508.52894 0.00038386359 0.00057072776 0.00062422104 -4.3358012e-05 -508.52894 0 39300 -508.52894 -508.52894 1.3596873e-08 1.225217e-07 -3.2974662e-08 -4.8756417e-08 -508.52894 0 39400 -508.52894 -508.52894 2.654845e-08 4.9088066e-09 2.6196044e-08 4.8540499e-08 -508.52894 0 39453 -508.52894 -508.52894 -8.8703975e-10 -3.7005367e-09 7.7303712e-10 2.6638031e-10 -508.52894 0 Loop time of 0.723075 on 1 procs for 700 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 = -508.528264492 -508.528941601 -508.528941601 Force two-norm initial, final = 0.714084 3.41775e-12 Force max component initial, final = 0.501216 2.9188e-12 Final line search alpha, max atom move = 1 2.9188e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61281 | 0.61281 | 0.61281 | 0.0 | 84.75 Neigh | 0.02544 | 0.02544 | 0.02544 | 0.0 | 3.52 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06288 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39453 -508.54527 -508.54527 -80.011852 -565.60244 481.69899 -156.13211 -508.54527 0 39500 -508.54546 -508.54546 1.185935 11.952051 -5.8022709 -2.5919747 -508.54546 0 39600 -508.54547 -508.54547 -4.8678012 -5.9792935 -2.3216056 -6.3025043 -508.54547 0 39700 -508.54547 -508.54547 -0.34434496 0.091920381 -0.5624084 -0.56254686 -508.54547 0 39800 -508.54547 -508.54547 0.10010894 0.1529323 0.10720378 0.040190752 -508.54547 0 39900 -508.54547 -508.54547 0.00040360123 0.00044469954 0.0004097731 0.00035633106 -508.54547 0 40000 -508.54547 -508.54547 1.4417756e-06 4.5576666e-06 2.384185e-06 -2.6165249e-06 -508.54547 0 40100 -508.54547 -508.54547 -4.1001392e-09 -8.6525662e-09 8.6915078e-09 -1.2339359e-08 -508.54547 0 40200 -508.54547 -508.54547 1.1671902e-09 -4.3959205e-10 2.2693316e-09 1.671831e-09 -508.54547 0 40228 -508.54547 -508.54547 -9.6996935e-10 -2.2367228e-09 -1.2762953e-09 6.0311004e-10 -508.54547 0 Loop time of 0.739973 on 1 procs for 775 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 = -508.545265791 -508.545465954 -508.545465954 Force two-norm initial, final = 0.599724 2.41094e-12 Force max component initial, final = 0.446002 1.76414e-12 Final line search alpha, max atom move = 1 1.76414e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64454 | 0.64454 | 0.64454 | 0.0 | 87.10 Neigh | 0.0075417 | 0.0075417 | 0.0075417 | 0.0 | 1.02 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.91 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.06546 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40228 -508.53987 -508.53987 25.244659 10.328374 16.76822 48.637384 -508.53987 0 40300 -508.53987 -508.53987 -0.86916007 0.03301204 -1.3581898 -1.2823024 -508.53987 0 40400 -508.53987 -508.53987 -0.025299776 -0.20036748 0.22676114 -0.10229298 -508.53987 0 40500 -508.53987 -508.53987 -0.00095673169 -0.0080477083 0.0037491375 0.0014283758 -508.53987 0 40600 -508.53987 -508.53987 0.0080606847 0.012765744 0.0031006771 0.0083156331 -508.53987 0 40700 -508.53987 -508.53987 -9.9106563e-08 -1.0195088e-07 -9.7418623e-08 -9.795019e-08 -508.53987 0 40800 -508.53987 -508.53987 -5.2476688e-09 -3.0011953e-09 -1.1521491e-08 -1.2203203e-09 -508.53987 0 40851 -508.53987 -508.53987 1.3147976e-09 2.8845536e-09 1.5166768e-09 -4.5683759e-10 -508.53987 0 Loop time of 0.607429 on 1 procs for 623 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 = -508.539866983 -508.539872701 -508.539872701 Force two-norm initial, final = 0.0424193 3.01506e-12 Force max component initial, final = 0.0383509 2.27453e-12 Final line search alpha, max atom move = 1 2.27453e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53038 | 0.53038 | 0.53038 | 0.0 | 87.32 Neigh | 0.0033243 | 0.0033243 | 0.0033243 | 0.0 | 0.55 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 2.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.05488 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40851 -508.52284 -508.52284 70.937273 -469.93736 545.81897 136.93021 -508.52284 0 40900 -508.523 -508.523 -2.7449292 -2.6908542 0.3300847 -5.8740182 -508.523 0 41000 -508.523 -508.523 -1.2391076 -1.5327799 -1.7601755 -0.42436742 -508.523 0 41100 -508.523 -508.523 -0.23576009 -0.52405063 -0.67881723 0.4955876 -508.523 0 41200 -508.523 -508.523 -0.91838605 -0.65959096 -0.59720885 -1.4983583 -508.523 0 41300 -508.523 -508.523 0.13237934 0.11236893 0.16249252 0.12227657 -508.523 0 41400 -508.523 -508.523 0.00068834119 0.00070451989 0.0015388521 -0.00017834847 -508.523 0 41500 -508.523 -508.523 2.4570056e-05 0.00010172522 -6.6672599e-05 3.8657551e-05 -508.523 0 41600 -508.523 -508.523 -2.4927047e-05 -2.2354961e-05 -2.5103376e-05 -2.7322802e-05 -508.523 0 41700 -508.523 -508.523 2.7559616e-08 1.6706683e-07 1.0046982e-08 -9.4434963e-08 -508.523 0 41800 -508.523 -508.523 1.1360758e-08 2.5994902e-08 -1.6014583e-08 2.4101957e-08 -508.523 0 41839 -508.523 -508.523 2.4851705e-09 3.7718332e-09 1.0589605e-09 2.6247177e-09 -508.523 0 Loop time of 0.986322 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.522840764 -508.523001173 -508.523001173 Force two-norm initial, final = 0.578825 4.48268e-12 Force max component initial, final = 0.430388 2.97504e-12 Final line search alpha, max atom move = 1 2.97504e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86109 | 0.86109 | 0.86109 | 0.0 | 87.30 Neigh | 0.0065534 | 0.0065534 | 0.0065534 | 0.0 | 0.66 Comm | 0.028036 | 0.028036 | 0.028036 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.10 Other | | 0.08943 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41839 -508.4757 -508.4757 155.13571 -418.48156 595.66375 288.22493 -508.4757 0 41900 -508.47596 -508.47596 -0.95485012 -5.6074661 -6.6489096 9.3918253 -508.47596 0 42000 -508.47597 -508.47597 -0.034054245 -0.12289992 -0.03369907 0.054436251 -508.47597 0 42100 -508.47597 -508.47597 -0.0077577826 -0.019549798 -0.024587157 0.020863607 -508.47597 0 42200 -508.47597 -508.47597 -0.0010390761 -0.0010405807 -0.0010399932 -0.0010366544 -508.47597 0 42300 -508.47597 -508.47597 1.1282331e-07 9.0660865e-08 1.2820004e-07 1.1960903e-07 -508.47597 0 42357 -508.47597 -508.47597 -8.9902468e-09 7.8137959e-08 -3.054341e-08 -7.4565288e-08 -508.47597 0 Loop time of 0.550264 on 1 procs for 518 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 = -508.475698752 -508.475966973 -508.475966973 Force two-norm initial, final = 0.619312 8.90983e-11 Force max component initial, final = 0.46971 6.16365e-11 Final line search alpha, max atom move = 1 6.16365e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47202 | 0.47202 | 0.47202 | 0.0 | 85.78 Neigh | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.75 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.82 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04695 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42357 -508.40288 -508.40288 191.72126 -394.21718 617.99415 351.38683 -508.40288 0 42400 -508.40319 -508.40319 6.6237425 11.625596 -0.088113078 8.333745 -508.40319 0 42500 -508.4032 -508.4032 1.3267979 2.9352575 1.6043844 -0.55924809 -508.4032 0 42600 -508.4032 -508.4032 0.19793494 0.77210562 0.15612606 -0.33442686 -508.4032 0 42700 -508.4032 -508.4032 -0.0061227136 -0.0066805683 -0.0090954174 -0.0025921551 -508.4032 0 42800 -508.4032 -508.4032 -6.6397911e-07 2.3698857e-06 -1.024055e-06 -3.337768e-06 -508.4032 0 42900 -508.4032 -508.4032 1.0347595e-08 6.9017093e-09 1.6282285e-08 7.8587903e-09 -508.4032 0 42947 -508.4032 -508.4032 -5.4318471e-10 -1.4978978e-09 -5.915006e-10 4.5984426e-10 -508.4032 0 Loop time of 0.613327 on 1 procs for 590 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 = -508.402878353 -508.403202505 -508.403202505 Force two-norm initial, final = 0.643386 2.94749e-12 Force max component initial, final = 0.487361 1.18169e-12 Final line search alpha, max atom move = 1 1.18169e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52486 | 0.52486 | 0.52486 | 0.0 | 85.58 Neigh | 0.01831 | 0.01831 | 0.01831 | 0.0 | 2.99 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05167 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42947 -508.31263 -508.31263 250.51874 -299.31581 601.08768 449.78435 -508.31263 0 43000 -508.31313 -508.31313 -5.3759513 -7.0486217 0.215721 -9.2949534 -508.31313 0 43100 -508.31315 -508.31315 -0.25080812 0.1676756 0.65872749 -1.5788274 -508.31315 0 43200 -508.31315 -508.31315 0.24841582 -0.52981757 1.9001375 -0.62507243 -508.31315 0 43300 -508.31315 -508.31315 0.52611569 2.5036531 -3.2805815 2.3552754 -508.31315 0 43400 -508.31315 -508.31315 -0.024430111 -0.02276921 -0.024294891 -0.026226231 -508.31315 0 43500 -508.31315 -508.31315 1.5241738e-05 3.046503e-06 1.3291428e-05 2.9387284e-05 -508.31315 0 43600 -508.31315 -508.31315 6.217402e-07 2.1975114e-07 1.06212e-06 5.833495e-07 -508.31315 0 43630 -508.31315 -508.31315 1.5933297e-08 2.5804337e-08 1.0800319e-08 1.1195235e-08 -508.31315 0 Loop time of 0.73945 on 1 procs for 683 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 = -508.312633772 -508.31314727 -508.31314727 Force two-norm initial, final = 0.642359 2.97864e-11 Force max component initial, final = 0.474081 2.03592e-11 Final line search alpha, max atom move = 1 2.03592e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62653 | 0.62653 | 0.62653 | 0.0 | 84.73 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 3.64 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.06382 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43630 -508.22012 -508.22012 373.87111 -55.181054 535.5425 641.25188 -508.22012 0 43700 -508.22135 -508.22135 13.541333 7.8516568 13.184791 19.587552 -508.22135 0 43800 -508.22137 -508.22137 1.8455763 1.7276409 -0.20169234 4.0107803 -508.22137 0 43900 -508.22137 -508.22137 0.03654557 -0.35278392 2.1212651 -1.6588445 -508.22137 0 44000 -508.22137 -508.22137 -0.7538683 -1.539056 -0.27454621 -0.44800272 -508.22137 0 44100 -508.22137 -508.22137 0.023975607 0.013008787 0.020048393 0.038869641 -508.22137 0 44200 -508.22137 -508.22137 1.0059805e-06 -2.5431368e-05 3.1677577e-05 -3.2282678e-06 -508.22137 0 44300 -508.22137 -508.22137 1.4759706e-08 1.5909872e-09 2.9721122e-08 1.2967008e-08 -508.22137 0 44400 -508.22137 -508.22137 -2.2128628e-08 -2.7546793e-08 -4.9273994e-08 1.0434902e-08 -508.22137 0 44405 -508.22137 -508.22137 3.3838953e-09 -2.5996529e-09 8.7110654e-09 4.0402733e-09 -508.22137 0 Loop time of 0.843311 on 1 procs for 775 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 = -508.220123772 -508.221367675 -508.221367675 Force two-norm initial, final = 0.674484 9.4732e-12 Force max component initial, final = 0.505836 6.87232e-12 Final line search alpha, max atom move = 1 6.87232e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71564 | 0.71564 | 0.71564 | 0.0 | 84.86 Neigh | 0.030694 | 0.030694 | 0.030694 | 0.0 | 3.64 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.96 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07105 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44405 -508.1436 -508.1436 392.33725 98.665645 417.5681 660.77801 -508.1436 0 44500 -508.14509 -508.14509 2.316922 0.85475493 1.9170206 4.1789904 -508.14509 0 44600 -508.1451 -508.1451 -0.18723492 -2.105551 -1.2910987 2.8349449 -508.1451 0 44700 -508.1451 -508.1451 -0.41280728 1.7215364 -1.1457221 -1.8142361 -508.1451 0 44800 -508.1451 -508.1451 -0.028607009 0.31400886 -0.21743482 -0.18239507 -508.1451 0 44900 -508.1451 -508.1451 0.00034926518 0.00049034898 0.00070665557 -0.00014920902 -508.1451 0 45000 -508.1451 -508.1451 -1.6842381e-05 4.784481e-05 2.0698638e-06 -0.00010044182 -508.1451 0 45100 -508.1451 -508.1451 -1.4808156e-05 -3.6496959e-06 -2.3477823e-05 -1.7296949e-05 -508.1451 0 45200 -508.1451 -508.1451 9.1171338e-09 1.3460328e-08 2.4182455e-08 -1.0291382e-08 -508.1451 0 45300 -508.1451 -508.1451 -8.2585911e-10 -1.8610976e-09 -6.9499862e-10 7.8518876e-11 -508.1451 0 45344 -508.1451 -508.1451 -6.1862654e-10 -3.2052515e-10 -4.6518219e-09 3.1164674e-09 -508.1451 0 Loop time of 1.05279 on 1 procs for 939 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 = -508.143595215 -508.145098518 -508.145098518 Force two-norm initial, final = 0.639904 5.34921e-12 Force max component initial, final = 0.521373 3.67124e-12 Final line search alpha, max atom move = 1 3.67124e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90271 | 0.90271 | 0.90271 | 0.0 | 85.74 Neigh | 0.027804 | 0.027804 | 0.027804 | 0.0 | 2.64 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 2.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.09156 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45344 -508.08898 -508.08898 207.83427 -49.128631 262.48788 410.14357 -508.08898 0 45400 -508.08961 -508.08961 -2.2641285 10.581868 -6.2604072 -11.113846 -508.08961 0 45500 -508.08962 -508.08962 -8.7834065 -12.9064 -3.1339185 -10.309901 -508.08962 0 45600 -508.08962 -508.08962 -0.025299713 0.35588001 0.46437028 -0.89614943 -508.08962 0 45700 -508.08962 -508.08962 -0.51734248 1.0785115 -1.0757397 -1.5547992 -508.08962 0 45800 -508.08962 -508.08962 -0.2135912 0.0091613219 0.44054602 -1.0904809 -508.08962 0 45900 -508.08962 -508.08962 -0.2075251 0.010050787 -0.2279584 -0.40466768 -508.08962 0 46000 -508.08962 -508.08962 -0.065552196 -0.13035066 -0.091892873 0.025586949 -508.08962 0 46100 -508.08962 -508.08962 -7.1730606e-05 -0.00033695694 0.0002958834 -0.00017411828 -508.08962 0 46200 -508.08962 -508.08962 3.7952832e-06 -4.3731825e-05 5.0574934e-05 4.5427402e-06 -508.08962 0 46300 -508.08962 -508.08962 -2.6749589e-08 -2.5608129e-08 -2.3381636e-08 -3.1259002e-08 -508.08962 0 46342 -508.08962 -508.08962 2.8934962e-09 2.2645588e-09 3.9842517e-09 2.431678e-09 -508.08962 0 Loop time of 1.06438 on 1 procs for 998 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 = -508.088982528 -508.089622648 -508.089622648 Force two-norm initial, final = 0.398346 4.80135e-12 Force max component initial, final = 0.32371 3.14496e-12 Final line search alpha, max atom move = 1 3.14496e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91816 | 0.91816 | 0.91816 | 0.0 | 86.26 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 2.44 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 2.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.10 Other | | 0.08956 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 53 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 : 46342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46342 -508.05352 -508.05352 43.25972 -143.34846 119.39153 153.73609 -508.05352 0 46400 -508.05362 -508.05362 0.63702546 -13.591265 7.7244861 7.7778549 -508.05362 0 46500 -508.05362 -508.05362 -0.033127817 -0.20184697 0.025709032 0.076754487 -508.05362 0 46600 -508.05362 -508.05362 -7.3291566e-05 -0.00093939932 0.0001790474 0.00054047722 -508.05362 0 46700 -508.05362 -508.05362 3.3445861e-08 -2.8897711e-06 -3.547051e-06 6.5371597e-06 -508.05362 0 46800 -508.05362 -508.05362 -1.1399226e-07 -1.9612707e-07 -4.4516176e-08 -1.0133355e-07 -508.05362 0 46846 -508.05362 -508.05362 -8.376356e-11 -2.1736989e-09 -5.9096998e-10 2.5133782e-09 -508.05362 0 Loop time of 0.544534 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 = energy tolerance Energy initial, next-to-last, final = -508.053515378 -508.053624371 -508.053624371 Force two-norm initial, final = 0.194628 4.25084e-12 Force max component initial, final = 0.121358 1.98401e-12 Final line search alpha, max atom move = 1 1.98401e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 86.59 Neigh | 0.010538 | 0.010538 | 0.010538 | 0.0 | 1.94 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 2.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.10 Other | | 0.04669 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46846 -508.037 -508.037 -38.006946 -75.723986 0.15843211 -38.455283 -508.037 0 46900 -508.03703 -508.03703 -4.4409026 -1.9204298 -1.235142 -10.167136 -508.03703 0 47000 -508.03703 -508.03703 -0.021706162 -0.043512321 0.14982247 -0.17142864 -508.03703 0 47100 -508.03703 -508.03703 0.031081401 0.01957209 -0.25373589 0.327408 -508.03703 0 47200 -508.03703 -508.03703 -0.0078613088 -0.0083715553 -0.006823448 -0.0083889231 -508.03703 0 47300 -508.03703 -508.03703 -0.0003002074 -0.00029437302 -0.00022190836 -0.00038434084 -508.03703 0 47400 -508.03703 -508.03703 4.6433826e-09 2.1794967e-08 3.9833584e-07 -4.0620066e-07 -508.03703 0 47462 -508.03703 -508.03703 -4.9001349e-09 -5.9809984e-09 -5.8386923e-09 -2.8807141e-09 -508.03703 0 Loop time of 0.65791 on 1 procs for 616 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037004852 -508.037030096 -508.037030096 Force two-norm initial, final = 0.0700818 1.06142e-11 Force max component initial, final = 0.0597788 4.72159e-12 Final line search alpha, max atom move = 1 4.72159e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58131 | 0.58131 | 0.58131 | 0.0 | 88.36 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.14 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 2.79 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05661 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 47462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47462 -508.04085 -508.04085 -125.44964 -48.223189 -124.63731 -203.48842 -508.04085 0 47500 -508.04112 -508.04112 -28.409547 -59.456844 -48.421288 22.64949 -508.04112 0 47600 -508.04114 -508.04114 -1.700442 -6.8803944 6.0980655 -4.318997 -508.04114 0 47700 -508.04114 -508.04114 1.3879305 2.3555047 1.4489961 0.3592908 -508.04114 0 47800 -508.04114 -508.04114 -0.59368766 -0.634384 -1.1586358 0.011956865 -508.04114 0 47900 -508.04114 -508.04114 0.0015304529 0.0016607307 0.01075852 -0.0078278922 -508.04114 0 48000 -508.04114 -508.04114 0.0010776747 -0.00032294857 0.0010486134 0.0025073593 -508.04114 0 48100 -508.04114 -508.04114 3.6503315e-05 0.00013971088 7.3938563e-05 -0.0001041395 -508.04114 0 48200 -508.04114 -508.04114 -1.907227e-06 -1.2645279e-06 -7.3286172e-07 -3.7242914e-06 -508.04114 0 48300 -508.04114 -508.04114 2.0299766e-08 1.5552408e-08 2.7211956e-08 1.8134934e-08 -508.04114 0 48354 -508.04114 -508.04114 2.9875215e-09 2.2352332e-09 1.8017655e-09 4.9255658e-09 -508.04114 0 Loop time of 0.974168 on 1 procs for 892 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 = -508.040851522 -508.041142238 -508.041142238 Force two-norm initial, final = 0.203895 5.35273e-12 Force max component initial, final = 0.160635 3.88813e-12 Final line search alpha, max atom move = 1 3.88813e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83478 | 0.83478 | 0.83478 | 0.0 | 85.69 Neigh | 0.027961 | 0.027961 | 0.027961 | 0.0 | 2.87 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 2.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.0829 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48354 -508.06753 -508.06753 -252.05468 -131.44225 -269.64257 -355.07922 -508.06753 0 48400 -508.06841 -508.06841 -43.005479 -79.73214 -8.7928181 -40.491479 -508.06841 0 48500 -508.06844 -508.06844 -0.50386228 0.59267665 0.13299336 -2.2372568 -508.06844 0 48600 -508.06844 -508.06844 -0.22494743 0.082468428 -0.068851675 -0.68845905 -508.06844 0 48700 -508.06844 -508.06844 -0.19483855 0.080086421 0.11476206 -0.77936415 -508.06844 0 48800 -508.06844 -508.06844 0.11859944 0.10458435 0.24932113 0.0018928448 -508.06844 0 48900 -508.06844 -508.06844 -1.1636377e-05 9.4522461e-05 1.5792724e-05 -0.00014522432 -508.06844 0 49000 -508.06844 -508.06844 -5.0023349e-08 7.9635991e-09 1.1759439e-07 -2.7562803e-07 -508.06844 0 49070 -508.06844 -508.06844 1.9428072e-10 5.6947533e-09 -5.3235576e-09 2.1164646e-10 -508.06844 0 Loop time of 0.795195 on 1 procs for 716 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.067531121 -508.068444535 -508.068444535 Force two-norm initial, final = 0.38597 7.30539e-12 Force max component initial, final = 0.280266 4.49404e-12 Final line search alpha, max atom move = 1 4.49404e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68531 | 0.68531 | 0.68531 | 0.0 | 86.18 Neigh | 0.019228 | 0.019228 | 0.019228 | 0.0 | 2.42 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 2.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.06774 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49070 -508.11675 -508.11675 -251.09401 -11.851244 -400.42311 -341.00769 -508.11675 0 49100 -508.11765 -508.11765 62.177187 123.62701 54.731942 8.1726122 -508.11765 0 49200 -508.11774 -508.11774 0.72993671 2.4281864 5.7705721 -6.0089484 -508.11774 0 49300 -508.11774 -508.11774 0.51183167 -2.7806971 2.9183584 1.3978336 -508.11774 0 49400 -508.11774 -508.11774 -0.28935927 -0.10486896 -0.43274878 -0.33046007 -508.11774 0 49500 -508.11774 -508.11774 -0.0013784282 0.017814743 0.007751767 -0.029701795 -508.11774 0 49600 -508.11774 -508.11774 -0.0082528373 -0.008830933 -0.010167015 -0.0057605641 -508.11774 0 49636 -508.11774 -508.11774 0.00031556535 0.0001681318 0.0016871193 -0.00090855506 -508.11774 0 Loop time of 0.641772 on 1 procs for 566 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 = -508.11675393 -508.117743344 -508.117743344 Force two-norm initial, final = 0.435575 2.54023e-06 Force max component initial, final = 0.315978 1.33116e-06 Final line search alpha, max atom move = 1 1.33116e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52017 | 0.52017 | 0.52017 | 0.0 | 81.05 Neigh | 0.051069 | 0.051069 | 0.051069 | 0.0 | 7.96 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.98 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05072 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49636 -508.17568 -508.17568 -50.878589 362.87769 -490.44337 -25.070085 -508.17568 0 49700 -508.17594 -508.17594 -9.5406768 -9.9216662 -6.2090441 -12.49132 -508.17594 0 49800 -508.17594 -508.17594 -7.1277789 -1.107563 -11.98639 -8.2893834 -508.17594 0 49900 -508.17595 -508.17595 0.62984123 -1.3885899 2.2732619 1.0048517 -508.17595 0 50000 -508.17595 -508.17595 -1.0858622 -0.43697532 -0.69559143 -2.1250199 -508.17595 0 50100 -508.17595 -508.17595 0.23683061 0.35005336 0.12571344 0.23472502 -508.17595 0 50200 -508.17595 -508.17595 -0.048488964 -0.18313687 -0.10471714 0.14238712 -508.17595 0 50300 -508.17595 -508.17595 0.00046916202 -0.013045635 0.0035503726 0.010902748 -508.17595 0 50400 -508.17595 -508.17595 0.0056242756 0.012940023 -0.0078546665 0.01178747 -508.17595 0 50500 -508.17595 -508.17595 1.1726712e-06 -5.2442009e-07 4.1491177e-06 -1.0668391e-07 -508.17595 0 50600 -508.17595 -508.17595 3.8287983e-08 7.2514856e-08 -1.7731638e-08 6.0080731e-08 -508.17595 0 50692 -508.17595 -508.17595 -7.6576248e-09 9.8773305e-09 1.3945927e-08 -4.6796132e-08 -508.17595 0 Loop time of 1.16046 on 1 procs for 1056 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 = -508.175679949 -508.175945994 -508.175945994 Force two-norm initial, final = 0.486625 3.94221e-11 Force max component initial, final = 0.386925 3.69175e-11 Final line search alpha, max atom move = 1 3.69175e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99887 | 0.99887 | 0.99887 | 0.0 | 86.08 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 2.49 Comm | 0.032707 | 0.032707 | 0.032707 | 0.0 | 2.82 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.09876 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50692 -508.22752 -508.22752 86.358998 589.04452 -537.12866 207.16113 -508.22752 0 50700 -508.22768 -508.22768 -7.1821062 -8.438168 -27.361893 14.253743 -508.22768 0 50800 -508.22773 -508.22773 0.13293915 2.0655271 2.4048547 -4.0715644 -508.22773 0 50900 -508.22773 -508.22773 0.54494377 0.44644517 1.8896762 -0.70129004 -508.22773 0 51000 -508.22773 -508.22773 0.080349634 -0.1729997 0.2174217 0.1966269 -508.22773 0 51100 -508.22773 -508.22773 0.00055613644 -0.065400532 -0.0025710615 0.069640002 -508.22773 0 51200 -508.22773 -508.22773 -4.2278886e-05 0.0008909975 -0.0005998035 -0.00041803066 -508.22773 0 51285 -508.22773 -508.22773 -7.555345e-05 -6.4440132e-05 -6.0395056e-05 -0.00010182516 -508.22773 0 Loop time of 0.656265 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.227517158 -508.227731946 -508.227731946 Force two-norm initial, final = 0.650395 1.16012e-07 Force max component initial, final = 0.464692 8.03273e-08 Final line search alpha, max atom move = 1 8.03273e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56981 | 0.56981 | 0.56981 | 0.0 | 86.83 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 1.67 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05638 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51285 -508.26417 -508.26417 108.67498 637.52719 -554.19169 242.68943 -508.26417 0 51300 -508.26438 -508.26438 40.34474 40.693747 38.074747 42.265725 -508.26438 0 51400 -508.26442 -508.26442 -10.737972 -2.5234082 -15.326633 -14.363874 -508.26442 0 51500 -508.26442 -508.26442 -3.0812518 -4.7029442 -0.21137554 -4.3294356 -508.26442 0 51600 -508.26442 -508.26442 0.64246609 0.23358167 0.41467716 1.2791395 -508.26442 0 51700 -508.26442 -508.26442 0.001499959 0.0028606019 -0.000759655 0.0023989302 -508.26442 0 51800 -508.26442 -508.26442 0.00018965909 0.000311961 8.6329168e-05 0.00017068711 -508.26442 0 51900 -508.26442 -508.26442 -7.7100238e-07 3.5761412e-06 -4.3283837e-06 -1.5607647e-06 -508.26442 0 52000 -508.26442 -508.26442 5.6822762e-09 6.7808194e-09 4.1910812e-09 6.0749278e-09 -508.26442 0 52001 -508.26442 -508.26442 -4.4866419e-09 -3.2194135e-09 -8.5671307e-09 -1.6733815e-09 -508.26442 0 Loop time of 0.780873 on 1 procs for 716 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 = -508.264174135 -508.264423207 -508.264423207 Force two-norm initial, final = 0.6938 9.84581e-12 Force max component initial, final = 0.502976 6.7618e-12 Final line search alpha, max atom move = 1 6.7618e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67564 | 0.67564 | 0.67564 | 0.0 | 86.52 Neigh | 0.016719 | 0.016719 | 0.016719 | 0.0 | 2.14 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 2.73 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.06625 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52001 -508.28163 -508.28163 58.49852 603.12577 -556.86549 129.23528 -508.28163 0 52100 -508.28182 -508.28182 -5.9846209 -6.1681091 -3.0098081 -8.7759453 -508.28182 0 52200 -508.28182 -508.28182 4.1236425 0.13228074 3.7720106 8.4666361 -508.28182 0 52300 -508.28182 -508.28182 -0.14075149 -2.1891733 -1.4324155 3.1993344 -508.28182 0 52400 -508.28182 -508.28182 0.58767963 0.08397872 0.52865772 1.1504024 -508.28182 0 52500 -508.28182 -508.28182 -0.083555245 -0.1473508 -0.056468727 -0.046846206 -508.28182 0 52600 -508.28182 -508.28182 0.00015274498 0.0013128692 0.0022130442 -0.0030676785 -508.28182 0 52700 -508.28182 -508.28182 2.8919222e-06 1.4998974e-05 1.5810566e-05 -2.2133774e-05 -508.28182 0 52800 -508.28182 -508.28182 -4.032244e-08 2.1178264e-08 -6.2217612e-08 -7.9927972e-08 -508.28182 0 52864 -508.28182 -508.28182 -1.8591922e-09 -7.9829256e-09 6.072983e-09 -3.6676339e-09 -508.28182 0 Loop time of 0.910562 on 1 procs for 863 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 = -508.281633535 -508.281820967 -508.281820967 Force two-norm initial, final = 0.6559 9.35808e-12 Force max component initial, final = 0.47588 6.29718e-12 Final line search alpha, max atom move = 1 6.29718e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79001 | 0.79001 | 0.79001 | 0.0 | 86.76 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.03 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 2.73 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.07611 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52864 -508.27741 -508.27741 -17.505159 542.29397 -557.85596 -36.953489 -508.27741 0 52900 -508.27755 -508.27755 2.8212043 3.8971213 2.791741 1.7747506 -508.27755 0 53000 -508.27756 -508.27756 -0.52862471 -0.066778094 -0.33502998 -1.1840661 -508.27756 0 53100 -508.27756 -508.27756 -0.76187046 0.80223216 -0.96314265 -2.1247009 -508.27756 0 53200 -508.27756 -508.27756 -0.54969324 0.016344305 -1.6614853 -0.0039387792 -508.27756 0 53300 -508.27756 -508.27756 -0.45483971 -0.66109055 -0.42904365 -0.27438494 -508.27756 0 53400 -508.27756 -508.27756 -0.00050965427 -0.001614413 0.00070179082 -0.00061634063 -508.27756 0 53500 -508.27756 -508.27756 -1.675581e-05 -1.4141979e-05 -1.9568469e-05 -1.6556981e-05 -508.27756 0 53600 -508.27756 -508.27756 6.626645e-08 4.3846344e-08 3.4695783e-08 1.2025722e-07 -508.27756 0 53700 -508.27756 -508.27756 -1.9522007e-09 -9.0827938e-10 -1.7205329e-09 -3.2277899e-09 -508.27756 0 53800 -508.27756 -508.27756 -2.7467036e-10 2.6571542e-09 2.9297334e-09 -6.4108987e-09 -508.27756 0 53815 -508.27756 -508.27756 -1.7326759e-09 -4.1728765e-09 3.0424744e-10 -1.3293988e-09 -508.27756 0 Loop time of 0.982809 on 1 procs for 951 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 = -508.277405984 -508.277559398 -508.277559398 Force two-norm initial, final = 0.614691 3.60493e-12 Force max component initial, final = 0.440183 3.29168e-12 Final line search alpha, max atom move = 1 3.29168e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86881 | 0.86881 | 0.86881 | 0.0 | 88.40 Neigh | 0.0025773 | 0.0025773 | 0.0025773 | 0.0 | 0.26 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 2.75 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.10 Other | | 0.08316 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53815 -508.24946 -508.24946 -55.474227 487.43019 -556.17306 -97.679816 -508.24946 0 53900 -508.24962 -508.24962 1.3975546 2.5863541 3.0620642 -1.4557545 -508.24962 0 54000 -508.24962 -508.24962 -0.12006649 -0.45260101 -1.0360993 1.1285008 -508.24962 0 54100 -508.24962 -508.24962 -0.021730114 0.48593644 0.30029161 -0.85141839 -508.24962 0 54200 -508.24962 -508.24962 -0.070739858 -0.36812678 0.14113728 0.014769927 -508.24962 0 54300 -508.24962 -508.24962 -8.7367632e-06 1.3049129e-05 4.8548884e-05 -8.7808303e-05 -508.24962 0 54400 -508.24962 -508.24962 -1.9869818e-06 -1.8520801e-06 -2.1219564e-06 -1.9869087e-06 -508.24962 0 54500 -508.24962 -508.24962 -2.4361255e-09 2.0174307e-09 -5.4769641e-11 -9.2710375e-09 -508.24962 0 54525 -508.24962 -508.24962 4.3226735e-09 4.5969267e-09 1.0229412e-08 -1.8583184e-09 -508.24962 0 Loop time of 0.746841 on 1 procs for 710 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 = -508.249461694 -508.249621517 -508.249621517 Force two-norm initial, final = 0.589711 1.28453e-11 Force max component initial, final = 0.438849 8.0734e-12 Final line search alpha, max atom move = 1 8.0734e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.658 | 0.658 | 0.658 | 0.0 | 88.10 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.53 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 2.64 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06434 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54525 -508.19593 -508.19593 -49.752811 395.27974 -546.37806 1.8398868 -508.19593 0 54600 -508.19623 -508.19623 0.94860818 1.350534 0.75951298 0.73577753 -508.19623 0 54700 -508.19623 -508.19623 -0.34523109 -0.2962654 -0.39136388 -0.34806398 -508.19623 0 54751 -508.19623 -508.19623 -0.087997929 -0.079750146 -0.10396098 -0.08028266 -508.19623 0 Loop time of 0.243194 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 = -508.195932883 -508.196228202 -508.196228202 Force two-norm initial, final = 0.537964 0.000121639 Force max component initial, final = 0.431104 8.20472e-05 Final line search alpha, max atom move = 1 8.20472e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20914 | 0.20914 | 0.20914 | 0.0 | 86.00 Neigh | 0.0068827 | 0.0068827 | 0.0068827 | 0.0 | 2.83 Comm | 0.0067081 | 0.0067081 | 0.0067081 | 0.0 | 2.76 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.10 Other | | 0.02017 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54751 -508.11592 -508.11592 -42.535378 221.98111 -526.01284 176.4256 -508.11592 0 54800 -508.11649 -508.11649 -2.1789514 -2.3575864 -4.1609457 -0.018321989 -508.11649 0 54900 -508.1165 -508.1165 1.1539706 1.246811 1.5261877 0.68891318 -508.1165 0 55000 -508.1165 -508.1165 0.002847514 0.016880582 -0.016506055 0.0081680151 -508.1165 0 55100 -508.1165 -508.1165 0.00032918916 -0.0006852435 0.002309465 -0.000636654 -508.1165 0 Loop time of 0.36602 on 1 procs for 349 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 = -508.115917388 -508.116499752 -508.116499752 Force two-norm initial, final = 0.486501 1.97581e-06 Force max component initial, final = 0.415029 1.82262e-06 Final line search alpha, max atom move = 1 1.82262e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31626 | 0.31626 | 0.31626 | 0.0 | 86.41 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 2.49 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 2.76 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.09 Other | | 0.0301 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55100 -508.00977 -508.00977 -33.455777 0.51884802 -483.44948 382.5633 -508.00977 0 55200 -508.01084 -508.01084 7.3816699 4.3450913 8.4279894 9.3719289 -508.01084 0 55300 -508.01084 -508.01084 -0.19170188 0.55070957 -0.30339201 -0.8224232 -508.01084 0 55400 -508.01084 -508.01084 -0.032803721 -0.041576449 -0.31318417 0.25634945 -508.01084 0 55500 -508.01084 -508.01084 -0.0098612229 -0.067761177 0.035287477 0.0028900311 -508.01084 0 55600 -508.01084 -508.01084 -3.8548411e-05 -4.0398628e-05 -0.00015107038 7.5823771e-05 -508.01084 0 55700 -508.01084 -508.01084 -1.3083109e-07 -7.1363073e-08 -1.0005758e-07 -2.2107263e-07 -508.01084 0 55783 -508.01084 -508.01084 -7.0310716e-10 -6.6436443e-10 6.523629e-11 -1.5101934e-09 -508.01084 0 Loop time of 0.721263 on 1 procs for 683 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 = -508.009774358 -508.010838954 -508.010838954 Force two-norm initial, final = 0.511539 3.00012e-12 Force max component initial, final = 0.381448 1.19138e-12 Final line search alpha, max atom move = 1 1.19138e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62658 | 0.62658 | 0.62658 | 0.0 | 86.87 Neigh | 0.0147 | 0.0147 | 0.0147 | 0.0 | 2.04 Comm | 0.019656 | 0.019656 | 0.019656 | 0.0 | 2.73 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.05953 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55783 -507.88075 -507.88075 33.809686 -163.17571 -394.38638 658.99115 -507.88075 0 55800 -507.88277 -507.88277 -13.135337 -25.019464 -26.002919 11.616372 -507.88277 0 55900 -507.88299 -507.88299 0.36375882 -4.3736671 -3.481231 8.9461745 -507.88299 0 56000 -507.88299 -507.88299 0.7926571 0.46796288 3.1628659 -1.2528575 -507.88299 0 56100 -507.88299 -507.88299 0.23607209 0.28091715 0.20908441 0.2182147 -507.88299 0 56200 -507.88299 -507.88299 -0.0037646839 -0.12202719 0.17667432 -0.065941188 -507.88299 0 56300 -507.88299 -507.88299 0.0071034061 0.0074648458 0.0013283093 0.012517063 -507.88299 0 56400 -507.88299 -507.88299 -1.8255035e-05 1.9262056e-05 -5.3369861e-05 -2.0657301e-05 -507.88299 0 56500 -507.88299 -507.88299 9.2405876e-07 1.928545e-06 2.3345693e-06 -1.490938e-06 -507.88299 0 56593 -507.88299 -507.88299 3.2708121e-10 7.6558624e-11 -2.4724322e-08 2.5629007e-08 -507.88299 0 Loop time of 0.872768 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880751406 -507.882994029 -507.882994029 Force two-norm initial, final = 0.655749 2.86873e-11 Force max component initial, final = 0.519968 2.02185e-11 Final line search alpha, max atom move = 1 2.02185e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75488 | 0.75488 | 0.75488 | 0.0 | 86.49 Neigh | 0.018623 | 0.018623 | 0.018623 | 0.0 | 2.13 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 2.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07392 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56593 -507.73907 -507.73907 191.64727 -202.52757 -253.10144 1030.5708 -507.73907 0 56600 -507.7427 -507.7427 302.26282 82.876314 205.38676 618.5254 -507.7427 0 56700 -507.74424 -507.74424 -4.3567497 -3.453354 -12.703562 3.0866672 -507.74424 0 56800 -507.74425 -507.74425 0.65119657 1.0370529 0.86875215 0.047784661 -507.74425 0 56900 -507.74425 -507.74425 -0.45374032 -0.3342603 -0.44405404 -0.58290661 -507.74425 0 57000 -507.74425 -507.74425 -0.0009313978 0.0049364407 -0.0012626769 -0.0064679572 -507.74425 0 57100 -507.74425 -507.74425 -1.6146655e-05 -1.3823241e-05 0.00026848311 -0.00030309983 -507.74425 0 57200 -507.74425 -507.74425 2.800614e-07 3.7452601e-07 1.8480914e-07 2.8084905e-07 -507.74425 0 57210 -507.74425 -507.74425 -1.3666984e-09 -3.2335004e-08 1.947668e-08 8.7582295e-09 -507.74425 0 Loop time of 0.692878 on 1 procs for 617 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 = -507.739074194 -507.744248621 -507.744248621 Force two-norm initial, final = 0.904821 4.63057e-11 Force max component initial, final = 0.81325 2.55272e-11 Final line search alpha, max atom move = 1 2.55272e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 84.12 Neigh | 0.031827 | 0.031827 | 0.031827 | 0.0 | 4.59 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 2.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.05758 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57210 -507.60234 -507.60234 274.64427 -270.98227 -158.04998 1252.9651 -507.60234 0 57300 -507.61006 -507.61006 3.6411947 5.7825541 10.305025 -5.1639947 -507.61006 0 57400 -507.6101 -507.6101 1.5918403 1.4700998 7.0412679 -3.7358467 -507.6101 0 57500 -507.6101 -507.6101 -3.6685603 -2.5679046 -3.9355399 -4.5022362 -507.6101 0 57600 -507.6101 -507.6101 0.19461033 0.24962052 0.24291707 0.091293416 -507.6101 0 57700 -507.6101 -507.6101 0.000600442 -0.002020392 0.0014146999 0.0024070181 -507.6101 0 57800 -507.6101 -507.6101 3.327916e-05 1.4134568e-05 0.00010074582 -1.504291e-05 -507.6101 0 57900 -507.6101 -507.6101 4.0374581e-07 2.0247738e-06 -6.7024012e-06 5.8888648e-06 -507.6101 0 58000 -507.6101 -507.6101 -5.881311e-09 -7.7599525e-09 -4.8557735e-09 -5.028207e-09 -507.6101 0 58005 -507.6101 -507.6101 3.5851596e-09 6.8725176e-09 -5.9030418e-11 3.9419915e-09 -507.6101 0 Loop time of 0.848772 on 1 procs for 795 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 = -507.602335547 -507.610101757 -507.610101757 Force two-norm initial, final = 1.08167 7.32165e-12 Force max component initial, final = 0.98906 5.42827e-12 Final line search alpha, max atom move = 1 5.42827e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71196 | 0.71196 | 0.71196 | 0.0 | 83.88 Neigh | 0.03967 | 0.03967 | 0.03967 | 0.0 | 4.67 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.91 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.10 Other | | 0.07142 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58005 -507.47958 -507.47958 179.28868 -438.06007 -152.79013 1128.7162 -507.47958 0 58100 -507.48613 -507.48613 28.242785 56.336977 79.900844 -51.509467 -507.48613 0 58200 -507.48625 -507.48625 1.1383111 0.63629811 4.3184472 -1.5398121 -507.48625 0 58300 -507.48625 -507.48625 -1.1972369 -1.7185036 0.58924237 -2.4624494 -507.48625 0 58400 -507.48625 -507.48625 -0.29189145 -0.24389199 0.16421026 -0.79599261 -507.48625 0 58500 -507.48625 -507.48625 0.0029728369 -0.0041514085 0.011786269 0.0012836508 -507.48625 0 58600 -507.48625 -507.48625 -8.7501476e-08 1.0082494e-06 2.6185152e-06 -3.8892691e-06 -507.48625 0 58700 -507.48625 -507.48625 -3.9975462e-08 -1.8421352e-07 1.7871211e-08 4.6415921e-08 -507.48625 0 58800 -507.48625 -507.48625 -1.1082771e-09 -3.4152202e-09 -1.7544786e-09 1.8448674e-09 -507.48625 0 Loop time of 0.884875 on 1 procs for 795 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 = -507.479584187 -507.486250576 -507.486250576 Force two-norm initial, final = 1.02127 4.45952e-12 Force max component initial, final = 0.891398 2.69875e-12 Final line search alpha, max atom move = 1 2.69875e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73416 | 0.73416 | 0.73416 | 0.0 | 82.97 Neigh | 0.05167 | 0.05167 | 0.05167 | 0.0 | 5.84 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 2.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.09 Other | | 0.07172 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58800 -507.36763 -507.36763 76.513576 -561.76274 -137.74714 929.05061 -507.36763 0 58900 -507.37258 -507.37258 -12.814175 7.7762551 -22.693419 -23.525362 -507.37258 0 59000 -507.37259 -507.37259 0.33734766 0.20124109 -0.60065938 1.4114613 -507.37259 0 59100 -507.37259 -507.37259 0.043193326 -0.098568622 0.15587454 0.072274059 -507.37259 0 59200 -507.37259 -507.37259 0.00010885727 -0.01233919 0.010287151 0.002378611 -507.37259 0 59300 -507.37259 -507.37259 -7.7497975e-06 2.9915824e-06 -8.5836043e-05 5.9595068e-05 -507.37259 0 59400 -507.37259 -507.37259 -1.8320549e-06 -4.3075713e-06 -1.8798961e-06 6.9130259e-07 -507.37259 0 59500 -507.37259 -507.37259 1.8006023e-08 -6.4727933e-10 2.5600148e-08 2.9065201e-08 -507.37259 0 59579 -507.37259 -507.37259 -1.4661519e-10 1.4653718e-09 5.1764393e-10 -2.4228613e-09 -507.37259 0 Loop time of 0.853555 on 1 procs for 779 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 = -507.367625891 -507.37259088 -507.37259088 Force two-norm initial, final = 0.913844 4.16068e-12 Force max component initial, final = 0.734023 1.91414e-12 Final line search alpha, max atom move = 1 1.91414e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72515 | 0.72515 | 0.72515 | 0.0 | 84.96 Neigh | 0.030083 | 0.030083 | 0.030083 | 0.0 | 3.52 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 2.89 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07274 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59579 -507.26671 -507.26671 -7.4071388 -636.61982 -118.44621 732.84461 -507.26671 0 59600 -507.26987 -507.26987 -79.290701 -20.064217 -171.01711 -46.790776 -507.26987 0 59700 -507.27019 -507.27019 0.71619398 1.0105717 0.33245717 0.80555304 -507.27019 0 59800 -507.27019 -507.27019 0.058011897 0.11250184 0.14743999 -0.085906144 -507.27019 0 59832 -507.27019 -507.27019 0.072515079 0.012921581 0.13588318 0.068740478 -507.27019 0 Loop time of 0.296506 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.266706057 -507.270189774 -507.270189774 Force two-norm initial, final = 0.812742 0.000121035 Force max component initial, final = 0.57921 0.000107412 Final line search alpha, max atom move = 1 0.000107412 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24289 | 0.24289 | 0.24289 | 0.0 | 81.92 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 6.68 Comm | 0.008846 | 0.008846 | 0.008846 | 0.0 | 2.98 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.09 Other | | 0.02464 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59832 -507.17875 -507.17875 -63.730384 -645.57257 -103.40231 557.78373 -507.17875 0 59900 -507.181 -507.181 7.8517581 5.6055144 20.398693 -2.4489333 -507.181 0 60000 -507.18106 -507.18106 -1.0023018 -5.4030023 1.0026307 1.3934662 -507.18106 0 60100 -507.18106 -507.18106 -0.26216152 -0.72048834 1.3235371 -1.3895333 -507.18106 0 60200 -507.18106 -507.18106 0.11303887 0.31993083 0.4598583 -0.44067252 -507.18106 0 60300 -507.18106 -507.18106 0.012925928 0.017707274 0.016693549 0.004376961 -507.18106 0 60400 -507.18106 -507.18106 1.0774995e-05 1.0998032e-05 1.7227331e-05 4.0996228e-06 -507.18106 0 60500 -507.18106 -507.18106 1.9690067e-07 9.2858083e-07 -3.6085759e-07 2.2978755e-08 -507.18106 0 60600 -507.18106 -507.18106 -2.3867869e-08 2.3141271e-08 -3.9028312e-08 -5.5716565e-08 -507.18106 0 60698 -507.18106 -507.18106 -9.6492837e-10 -7.0772684e-09 5.8934169e-09 -1.7109336e-09 -507.18106 0 Loop time of 0.955156 on 1 procs for 866 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 = -507.178749804 -507.181058869 -507.181058869 Force two-norm initial, final = 0.710298 9.03396e-12 Force max component initial, final = 0.510379 5.59746e-12 Final line search alpha, max atom move = 1 5.59746e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79795 | 0.79795 | 0.79795 | 0.0 | 83.54 Neigh | 0.048901 | 0.048901 | 0.048901 | 0.0 | 5.12 Comm | 0.02802 | 0.02802 | 0.02802 | 0.0 | 2.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.07927 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60698 -507.10605 -507.10605 -82.442292 -569.92218 -92.467186 415.06249 -507.10605 0 60700 -507.10616 -507.10616 -158.89823 -93.661506 -158.80233 -224.23084 -507.10616 0 60800 -507.10748 -507.10748 -5.0254088 -10.574269 -9.5881107 5.0861536 -507.10748 0 60900 -507.10749 -507.10749 2.1805696 3.2936985 1.5963169 1.6516935 -507.10749 0 61000 -507.10749 -507.10749 -1.1427473 -0.67295021 -1.2762486 -1.4790431 -507.10749 0 61100 -507.10749 -507.10749 0.0010262603 0.030589205 -0.0075950528 -0.019915371 -507.10749 0 61200 -507.10749 -507.10749 -0.004341124 -0.0075955621 -0.0090967233 0.0036689132 -507.10749 0 61300 -507.10749 -507.10749 -0.011028578 -0.019457654 -0.0072050992 -0.0064229811 -507.10749 0 61400 -507.10749 -507.10749 -0.001036844 -0.0021372602 -0.0014384347 0.00046516301 -507.10749 0 61500 -507.10749 -507.10749 -4.2623765e-06 -5.7506345e-06 -2.1612779e-06 -4.875217e-06 -507.10749 0 61600 -507.10749 -507.10749 6.9328001e-09 1.2888052e-08 7.8766901e-09 3.3658566e-11 -507.10749 0 61679 -507.10749 -507.10749 5.3232741e-10 -2.5707973e-09 6.2797666e-10 3.5398029e-09 -507.10749 0 Loop time of 1.03936 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.106046503 -507.107490242 -507.107490242 Force two-norm initial, final = 0.586179 5.35907e-12 Force max component initial, final = 0.45067 2.79899e-12 Final line search alpha, max atom move = 1 2.79899e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88751 | 0.88751 | 0.88751 | 0.0 | 85.39 Neigh | 0.033312 | 0.033312 | 0.033312 | 0.0 | 3.21 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 2.88 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.08743 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61679 -507.05066 -507.05066 -65.17434 -414.38096 -86.179224 305.03716 -507.05066 0 61700 -507.05142 -507.05142 -83.397088 -16.747819 -157.10193 -76.341511 -507.05142 0 61800 -507.05149 -507.05149 0.71237481 3.8555636 -3.0528973 1.3344582 -507.05149 0 61900 -507.05149 -507.05149 1.0032874 3.7421688 1.9621172 -2.6944239 -507.05149 0 62000 -507.05149 -507.05149 0.60269139 1.6180537 -0.26136912 0.45138958 -507.05149 0 62100 -507.05149 -507.05149 0.02756537 0.058849869 0.091882544 -0.068036302 -507.05149 0 62200 -507.05149 -507.05149 -0.0002061071 0.00029489984 -0.00084494303 -6.8278104e-05 -507.05149 0 62300 -507.05149 -507.05149 -3.126501e-06 -3.1444354e-06 -2.6554706e-06 -3.579597e-06 -507.05149 0 62400 -507.05149 -507.05149 -1.4628139e-08 -6.9306632e-09 -2.7126864e-08 -9.8268915e-09 -507.05149 0 62500 -507.05149 -507.05149 -8.6378957e-09 -1.0853676e-08 -1.4111314e-09 -1.3648879e-08 -507.05149 0 62514 -507.05149 -507.05149 -3.4142344e-09 -4.9115155e-09 -4.1707524e-09 -1.1604354e-09 -507.05149 0 Loop time of 0.910583 on 1 procs for 835 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 = -507.050659732 -507.051494442 -507.051494442 Force two-norm initial, final = 0.431731 5.88925e-12 Force max component initial, final = 0.327729 3.88539e-12 Final line search alpha, max atom move = 1 3.88539e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78532 | 0.78532 | 0.78532 | 0.0 | 86.24 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.20 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 2.80 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.07868 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62514 -507.01378 -507.01378 -28.351788 -219.33508 -81.321824 215.60154 -507.01378 0 62600 -507.01419 -507.01419 -3.5480051 -6.7574227 -3.4417365 -0.44485626 -507.01419 0 62700 -507.01419 -507.01419 -0.0074019341 -0.048012276 -0.00089804045 0.026704514 -507.01419 0 62800 -507.01419 -507.01419 0.0011030542 -0.0061565771 -0.00037927682 0.0098450166 -507.01419 0 62900 -507.01419 -507.01419 -1.3165248e-06 -1.9332544e-06 -1.6900475e-06 -3.2627244e-07 -507.01419 0 63000 -507.01419 -507.01419 1.0529122e-07 5.6783507e-08 1.4938442e-07 1.0970573e-07 -507.01419 0 63100 -507.01419 -507.01419 4.1288301e-09 9.383493e-09 6.9100489e-10 2.3119924e-09 -507.01419 0 63200 -507.01419 -507.01419 1.6216935e-08 6.2743142e-08 -3.8455581e-08 2.4363244e-08 -507.01419 0 63300 -507.01419 -507.01419 -1.6565109e-08 -1.5583303e-08 -9.8373307e-09 -2.4274692e-08 -507.01419 0 63317 -507.01419 -507.01419 3.8486355e-10 6.2580166e-09 2.7442594e-09 -7.8476853e-09 -507.01419 0 Loop time of 0.836416 on 1 procs for 803 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 = -507.013775542 -507.014189057 -507.014189057 Force two-norm initial, final = 0.267104 9.34194e-12 Force max component initial, final = 0.173493 6.20744e-12 Final line search alpha, max atom move = 1 6.20744e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72422 | 0.72422 | 0.72422 | 0.0 | 86.59 Neigh | 0.016247 | 0.016247 | 0.016247 | 0.0 | 1.94 Comm | 0.023147 | 0.023147 | 0.023147 | 0.0 | 2.77 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07185 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63317 -506.99508 -506.99508 -5.074394 -68.015158 -68.690811 121.48279 -506.99508 0 63400 -506.99521 -506.99521 0.94064683 1.0517491 0.21681487 1.5533766 -506.99521 0 63500 -506.99521 -506.99521 0.027226216 -0.043137971 0.031521995 0.093294623 -506.99521 0 63600 -506.99521 -506.99521 -0.0045335891 -0.044484077 0.032211893 -0.0013285828 -506.99521 0 63603 -506.99521 -506.99521 -0.0062988094 -0.02161372 -0.00035387333 0.0030711645 -506.99521 0 Loop time of 0.283501 on 1 procs for 286 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 = -506.995084684 -506.995212631 -506.995212631 Force two-norm initial, final = 0.132503 1.83184e-05 Force max component initial, final = 0.0961027 1.70993e-05 Final line search alpha, max atom move = 1 1.70993e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2459 | 0.2459 | 0.2459 | 0.0 | 86.74 Neigh | 0.0048475 | 0.0048475 | 0.0048475 | 0.0 | 1.71 Comm | 0.0081031 | 0.0081031 | 0.0081031 | 0.0 | 2.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.10 Other | | 0.02431 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63603 -506.99294 -506.99294 -1.5521059 32.900771 -51.920953 14.363864 -506.99294 0 63700 -506.99295 -506.99295 -0.11942258 -0.10900938 -0.082674801 -0.16658357 -506.99295 0 63800 -506.99295 -506.99295 -0.069981733 0.00093716595 -0.038888838 -0.17199353 -506.99295 0 63900 -506.99295 -506.99295 -0.026894016 -0.04564163 0.012338266 -0.047378686 -506.99295 0 64000 -506.99295 -506.99295 0.0017759323 0.00041605478 -2.4136416e-06 0.0049141558 -506.99295 0 64100 -506.99295 -506.99295 -1.5198271e-07 -3.8913027e-07 -8.5235448e-08 1.8417577e-08 -506.99295 0 64200 -506.99295 -506.99295 -9.6059027e-09 1.6109278e-09 -2.9379395e-09 -2.7490696e-08 -506.99295 0 64300 -506.99295 -506.99295 7.7819818e-09 1.1169678e-09 2.4853621e-10 2.1980441e-08 -506.99295 0 64343 -506.99295 -506.99295 -1.5367046e-09 -5.5553626e-10 4.2719948e-10 -4.4817769e-09 -506.99295 0 Loop time of 0.758385 on 1 procs for 740 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 = -506.992943384 -506.992949635 -506.992949635 Force two-norm initial, final = 0.0512569 5.7277e-12 Force max component initial, final = 0.0410764 3.54568e-12 Final line search alpha, max atom move = 1 3.54568e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 87.71 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.53 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.10 Other | | 0.06739 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64343 -507.00747 -507.00747 0.12590799 132.88164 -30.731071 -101.77285 -507.00747 0 64400 -507.00756 -507.00756 -4.0086531 -6.1557865 -7.2232621 1.3530893 -507.00756 0 64500 -507.00756 -507.00756 -1.7270041 -3.3462631 -3.0167598 1.1820106 -507.00756 0 64600 -507.00756 -507.00756 -1.0975084 -2.9651723 -0.072000581 -0.25535223 -507.00756 0 64700 -507.00756 -507.00756 -1.2362381 -0.40319688 0.97803139 -4.2835488 -507.00756 0 64796 -507.00756 -507.00756 -0.012592491 0.003419141 0.040317857 -0.081514471 -507.00756 0 Loop time of 0.506469 on 1 procs for 453 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 = -507.007474608 -507.007557942 -507.007557942 Force two-norm initial, final = 0.139914 7.2856e-05 Force max component initial, final = 0.105128 6.4489e-05 Final line search alpha, max atom move = 1 6.4489e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4398 | 0.4398 | 0.4398 | 0.0 | 86.84 Neigh | 0.007374 | 0.007374 | 0.007374 | 0.0 | 1.46 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 2.79 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04459 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64796 -507.04128 -507.04128 -3.2046956 234.6656 -9.9227424 -234.35694 -507.04128 0 64800 -507.04152 -507.04152 49.020408 96.784675 8.8033596 41.47319 -507.04152 0 64900 -507.04165 -507.04165 -3.8878874 -4.3925608 -5.4970831 -1.7740183 -507.04165 0 65000 -507.04165 -507.04165 -1.9954324 -0.47405625 -3.8575694 -1.6546716 -507.04165 0 65100 -507.04165 -507.04165 1.2806534 1.7514418 1.9180545 0.17246386 -507.04165 0 65200 -507.04165 -507.04165 -0.039300342 0.3226469 -0.36219317 -0.078354762 -507.04165 0 65300 -507.04165 -507.04165 -0.0016920389 -0.00081687607 -4.1474539e-05 -0.004217766 -507.04165 0 65400 -507.04165 -507.04165 6.5170565e-06 1.6285125e-05 4.3889949e-06 -1.1229502e-06 -507.04165 0 65500 -507.04165 -507.04165 -3.6362928e-09 2.0112335e-07 -2.1021472e-07 -1.8175081e-09 -507.04165 0 65600 -507.04165 -507.04165 1.9715118e-09 1.2066846e-09 2.5067138e-09 2.2011371e-09 -507.04165 0 65620 -507.04165 -507.04165 -8.2501854e-10 2.1125313e-09 -2.8662086e-09 -1.7213782e-09 -507.04165 0 Loop time of 0.840051 on 1 procs for 824 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 = -507.041275916 -507.041652844 -507.041652844 Force two-norm initial, final = 0.274332 3.53928e-12 Force max component initial, final = 0.185643 2.2673e-12 Final line search alpha, max atom move = 1 2.2673e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71369 | 0.71369 | 0.71369 | 0.0 | 84.96 Neigh | 0.031233 | 0.031233 | 0.031233 | 0.0 | 3.72 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 2.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.07018 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 67 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 : 65620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65620 -507.09618 -507.09618 11.090844 388.61225 6.901029 -362.24074 -507.09618 0 65700 -507.097 -507.097 13.68346 -0.75125587 5.6150327 36.186602 -507.097 0 65800 -507.09702 -507.09702 0.017659104 -0.113185 -0.036632995 0.20279531 -507.09702 0 65900 -507.09702 -507.09702 0.017561861 0.0094869238 0.018316472 0.024882189 -507.09702 0 66000 -507.09702 -507.09702 -8.9871721e-06 -5.7536216e-05 -1.8539881e-05 4.9114581e-05 -507.09702 0 66100 -507.09702 -507.09702 1.0159816e-07 1.2405377e-07 1.0971088e-07 7.1029822e-08 -507.09702 0 66200 -507.09702 -507.09702 -2.7914391e-08 -3.6752122e-08 -3.3946621e-08 -1.304443e-08 -507.09702 0 66300 -507.09702 -507.09702 2.1983209e-09 -4.8393423e-10 -1.0426725e-10 7.1831643e-09 -507.09702 0 66342 -507.09702 -507.09702 -1.3933271e-10 2.4323867e-10 4.1314228e-10 -1.0743791e-09 -507.09702 0 Loop time of 0.843085 on 1 procs for 722 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 = -507.096175821 -507.097018717 -507.097018717 Force two-norm initial, final = 0.436641 2.06359e-12 Force max component initial, final = 0.30739 8.49834e-13 Final line search alpha, max atom move = 1 8.49834e-13 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70775 | 0.70775 | 0.70775 | 0.0 | 83.95 Neigh | 0.035635 | 0.035635 | 0.035635 | 0.0 | 4.23 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.91 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.07417 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66342 -507.17203 -507.17203 19.589418 529.3023 20.436861 -490.97091 -507.17203 0 66400 -507.17341 -507.17341 -7.5713414 -21.880093 11.958659 -12.79259 -507.17341 0 66500 -507.1735 -507.1735 2.1966445 2.882871 2.2006132 1.5064493 -507.1735 0 66600 -507.1735 -507.1735 -1.4746208 -2.1325469 -1.529491 -0.76182444 -507.1735 0 66700 -507.1735 -507.1735 0.1474343 0.15218155 0.10867863 0.18144271 -507.1735 0 66800 -507.1735 -507.1735 0.00073710881 -0.0064474979 0.0016897663 0.006969058 -507.1735 0 66900 -507.1735 -507.1735 6.0744805e-05 -5.8437258e-06 7.9055495e-05 0.00010902265 -507.1735 0 67000 -507.1735 -507.1735 2.5050178e-07 7.171781e-07 4.6972265e-07 -4.353954e-07 -507.1735 0 67100 -507.1735 -507.1735 4.1060294e-08 3.8592997e-07 -1.2295258e-07 -1.3979651e-07 -507.1735 0 67200 -507.1735 -507.1735 2.1453258e-08 3.282231e-08 -7.6811204e-09 3.9218584e-08 -507.1735 0 67211 -507.1735 -507.1735 -2.0017028e-09 -4.1158959e-09 3.5292568e-10 -2.2421383e-09 -507.1735 0 Loop time of 0.903478 on 1 procs for 869 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 = -507.172025642 -507.173500315 -507.173500315 Force two-norm initial, final = 0.592306 5.63014e-12 Force max component initial, final = 0.418605 3.25398e-12 Final line search alpha, max atom move = 1 3.25398e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7674 | 0.7674 | 0.7674 | 0.0 | 84.94 Neigh | 0.033439 | 0.033439 | 0.033439 | 0.0 | 3.70 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 2.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.0756 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67211 -507.26729 -507.26729 12.364879 620.53853 37.9385 -621.38239 -507.26729 0 67300 -507.26955 -507.26955 5.6838326 7.8874359 13.519378 -4.3553159 -507.26955 0 67400 -507.26957 -507.26957 -4.398529 -2.1163972 -8.0569763 -3.0222136 -507.26957 0 67500 -507.26957 -507.26957 0.11893616 -2.2166325 2.4474133 0.12602768 -507.26957 0 67600 -507.26957 -507.26957 -0.0061559166 -0.053132516 0.08417415 -0.049509383 -507.26957 0 67700 -507.26957 -507.26957 -0.00035163996 -0.0012765617 0.00030539886 -8.375701e-05 -507.26957 0 67800 -507.26957 -507.26957 -3.0556112e-07 7.8308237e-06 -9.1519716e-06 4.0446456e-07 -507.26957 0 67900 -507.26957 -507.26957 1.010267e-08 1.7311937e-08 8.4050643e-09 4.5910092e-09 -507.26957 0 67902 -507.26957 -507.26957 6.1709593e-09 -1.7290193e-08 1.1261924e-08 2.4541147e-08 -507.26957 0 Loop time of 0.80425 on 1 procs for 691 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 = -507.267292472 -507.269572003 -507.269572003 Force two-norm initial, final = 0.722025 2.73554e-11 Force max component initial, final = 0.491328 1.94057e-11 Final line search alpha, max atom move = 1 1.94057e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64081 | 0.64081 | 0.64081 | 0.0 | 79.68 Neigh | 0.072082 | 0.072082 | 0.072082 | 0.0 | 8.96 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 3.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.06521 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 146 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 : 67902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67902 -507.37974 -507.37974 -27.250905 642.11136 54.478712 -778.34279 -507.37974 0 68000 -507.3831 -507.3831 -3.3389598 -9.3842125 -7.2261337 6.5934667 -507.3831 0 68100 -507.38311 -507.38311 -0.60430839 4.2092893 -6.4241713 0.40195686 -507.38311 0 68200 -507.38311 -507.38311 0.011207806 0.25253231 -0.12186138 -0.097047504 -507.38311 0 68300 -507.38311 -507.38311 -0.021026174 -0.020373033 -0.018934019 -0.023771471 -507.38311 0 68400 -507.38311 -507.38311 5.7493534e-05 -0.0005232037 0.00038817242 0.00030751189 -507.38311 0 68500 -507.38311 -507.38311 -1.077949e-06 5.1081686e-06 2.1295313e-06 -1.0471547e-05 -507.38311 0 68600 -507.38311 -507.38311 1.7804341e-09 1.0919082e-09 -1.7229349e-10 4.4216876e-09 -507.38311 0 68683 -507.38311 -507.38311 -3.8923666e-09 -1.8960211e-09 -9.4442225e-10 -8.8366566e-09 -507.38311 0 Loop time of 0.832536 on 1 procs for 781 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 = -507.379741757 -507.383110466 -507.383110466 Force two-norm initial, final = 0.833148 8.12948e-12 Force max component initial, final = 0.615296 6.98601e-12 Final line search alpha, max atom move = 1 6.98601e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70343 | 0.70343 | 0.70343 | 0.0 | 84.49 Neigh | 0.034431 | 0.034431 | 0.034431 | 0.0 | 4.14 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.90 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.06955 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68683 -507.50741 -507.50741 -114.25522 589.47523 68.311931 -1000.5528 -507.50741 0 68700 -507.51167 -507.51167 -148.90359 -27.29785 -238.21205 -181.20086 -507.51167 0 68800 -507.51237 -507.51237 3.7432702 6.3506322 3.20737 1.6718084 -507.51237 0 68900 -507.51238 -507.51238 2.6645875 1.4427165 1.5728043 4.9782418 -507.51238 0 69000 -507.51238 -507.51238 -0.14379517 -0.27248108 -0.10823426 -0.050670164 -507.51238 0 69100 -507.51238 -507.51238 -0.0033400747 -0.0038161049 -0.0032605128 -0.0029436064 -507.51238 0 69200 -507.51238 -507.51238 -9.7344322e-08 3.5188784e-07 -3.1877337e-07 -3.2514745e-07 -507.51238 0 69300 -507.51238 -507.51238 2.7555013e-10 -1.1614803e-08 1.0353296e-08 2.0881575e-09 -507.51238 0 69329 -507.51238 -507.51238 -1.5497245e-09 3.0820876e-09 6.3311868e-11 -7.7945728e-09 -507.51238 0 Loop time of 0.679679 on 1 procs for 646 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 = -507.507410301 -507.512384551 -507.512384551 Force two-norm initial, final = 0.961412 7.39294e-12 Force max component initial, final = 0.790743 6.16059e-12 Final line search alpha, max atom move = 1 6.16059e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57412 | 0.57412 | 0.57412 | 0.0 | 84.47 Neigh | 0.027773 | 0.027773 | 0.027773 | 0.0 | 4.09 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 2.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.0574 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69329 -507.64966 -507.64966 -222.64378 495.46904 77.895775 -1241.2962 -507.64966 0 69400 -507.65627 -507.65627 -5.050076 22.522179 -13.358536 -24.313871 -507.65627 0 69500 -507.65649 -507.65649 1.1497401 -3.8091734 1.6379428 5.6204509 -507.65649 0 69600 -507.65649 -507.65649 2.6242684 -0.3523465 2.7264225 5.4987292 -507.65649 0 69700 -507.65649 -507.65649 -0.38874723 0.00021886629 -1.1206145 -0.045846061 -507.65649 0 69800 -507.65649 -507.65649 0.00035449207 -1.1232699e-06 0.00068216999 0.00038242948 -507.65649 0 69900 -507.65649 -507.65649 5.3533749e-05 -4.1475784e-05 0.00019652802 5.54901e-06 -507.65649 0 70000 -507.65649 -507.65649 -2.027515e-08 2.4082682e-08 -8.4247256e-09 -7.6483408e-08 -507.65649 0 70100 -507.65649 -507.65649 -3.5677854e-10 2.1580446e-09 -1.3249965e-08 1.0021585e-08 -507.65649 0 70111 -507.65649 -507.65649 1.861677e-09 -4.3798046e-09 2.3069406e-09 7.6578949e-09 -507.65649 0 Loop time of 0.8523 on 1 procs for 782 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 = -507.649657872 -507.656488529 -507.656488529 Force two-norm initial, final = 1.10642 1.29661e-11 Force max component initial, final = 0.980667 6.05062e-12 Final line search alpha, max atom move = 1 6.05062e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70992 | 0.70992 | 0.70992 | 0.0 | 83.29 Neigh | 0.043997 | 0.043997 | 0.043997 | 0.0 | 5.16 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 2.96 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07217 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70111 -507.80632 -507.80632 -332.14213 356.03754 63.180443 -1415.6444 -507.80632 0 70200 -507.8143 -507.8143 21.251347 -19.211485 19.734897 63.230629 -507.8143 0 70300 -507.81452 -507.81452 -2.8721679 -6.2518378 -2.29562 -0.069045896 -507.81452 0 70400 -507.81452 -507.81452 3.3975655 7.5383103 1.3211321 1.333254 -507.81452 0 70500 -507.81452 -507.81452 0.6116104 0.37426959 0.57730595 0.88325566 -507.81452 0 70600 -507.81452 -507.81452 0.047442649 -0.063982342 -0.32862757 0.53493785 -507.81452 0 70700 -507.81452 -507.81452 -0.0073692678 -0.0097933549 -0.013122458 0.00080800984 -507.81452 0 70800 -507.81452 -507.81452 -0.0076013506 -0.0066529138 -0.0068515048 -0.0092996333 -507.81452 0 70900 -507.81452 -507.81452 -3.5718858e-07 4.5750483e-06 4.3210351e-06 -9.9676492e-06 -507.81452 0 71000 -507.81452 -507.81452 2.757153e-08 -4.6888334e-09 4.0792368e-08 4.6611055e-08 -507.81452 0 71065 -507.81452 -507.81452 7.9573881e-09 8.3365801e-09 8.7703138e-09 6.7652704e-09 -507.81452 0 Loop time of 0.985346 on 1 procs for 954 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 = -507.80631775 -507.814518892 -507.814518892 Force two-norm initial, final = 1.20907 1.12526e-11 Force max component initial, final = 1.11796 6.92336e-12 Final line search alpha, max atom move = 1 6.92336e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82375 | 0.82375 | 0.82375 | 0.0 | 83.60 Neigh | 0.048857 | 0.048857 | 0.048857 | 0.0 | 4.96 Comm | 0.030205 | 0.030205 | 0.030205 | 0.0 | 3.07 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.09 Other | | 0.0814 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71065 -507.97428 -507.97428 -361.45719 219.37942 77.168527 -1380.9195 -507.97428 0 71100 -507.98063 -507.98063 -31.060481 -14.768407 -41.571504 -36.841533 -507.98063 0 71200 -507.98105 -507.98105 1.2563727 -2.1742095 -10.938066 16.881393 -507.98105 0 71300 -507.98106 -507.98106 -3.168711 3.8609324 -13.083354 -0.28371099 -507.98106 0 71400 -507.98106 -507.98106 -1.7652754 -0.77845001 -1.7605684 -2.7568079 -507.98106 0 71500 -507.98106 -507.98106 0.064991603 0.4551759 -0.25592757 -0.0042735246 -507.98106 0 71600 -507.98106 -507.98106 -0.0043417981 -0.0044081703 -0.0037942362 -0.0048229878 -507.98106 0 71700 -507.98106 -507.98106 -1.6067172e-07 -5.0703334e-06 -3.6786377e-06 8.266956e-06 -507.98106 0 71800 -507.98106 -507.98106 -2.1823325e-08 -6.7572446e-08 1.8521589e-07 -1.8311342e-07 -507.98106 0 71899 -507.98106 -507.98106 -1.3995027e-09 -2.2553553e-09 -2.3575845e-10 -1.7073943e-09 -507.98106 0 Loop time of 0.85724 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974275874 -507.981061596 -507.981061596 Force two-norm initial, final = 1.15951 3.06298e-12 Force max component initial, final = 1.09007 1.77955e-12 Final line search alpha, max atom move = 1 1.77955e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72345 | 0.72345 | 0.72345 | 0.0 | 84.39 Neigh | 0.035378 | 0.035378 | 0.035378 | 0.0 | 4.13 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.07236 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71899 -508.13721 -508.13721 -251.50474 137.17884 202.96692 -1094.66 -508.13721 0 71900 -508.13741 -508.13741 246.90769 272.77135 289.23445 178.71728 -508.13741 0 72000 -508.14069 -508.14069 -99.496553 -111.38777 -113.46958 -73.632316 -508.14069 0 72100 -508.14072 -508.14072 0.37530943 0.18237948 -0.24744342 1.1909922 -508.14072 0 72200 -508.14073 -508.14073 0.37166013 0.37021208 0.35602571 0.38874262 -508.14073 0 72300 -508.14073 -508.14073 0.0052773795 0.0051380808 0.0053422941 0.0053517635 -508.14073 0 72400 -508.14073 -508.14073 6.9198766e-06 1.6630533e-05 1.8627317e-05 -1.449822e-05 -508.14073 0 72500 -508.14073 -508.14073 -3.1080188e-08 -7.6791618e-08 -1.4951939e-07 1.3307045e-07 -508.14073 0 72600 -508.14073 -508.14073 4.3332694e-09 2.4419534e-08 -5.0465344e-08 3.9045618e-08 -508.14073 0 72625 -508.14073 -508.14073 4.2594092e-09 1.1090519e-09 1.1266214e-08 4.0296154e-10 -508.14073 0 Loop time of 0.830864 on 1 procs for 726 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 = -508.137208393 -508.140725116 -508.140725116 Force two-norm initial, final = 0.924062 1.33627e-11 Force max component initial, final = 0.863831 8.88819e-12 Final line search alpha, max atom move = 1 8.88819e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66302 | 0.66302 | 0.66302 | 0.0 | 79.80 Neigh | 0.073164 | 0.073164 | 0.073164 | 0.0 | 8.81 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 3.14 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.06757 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 156 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 : 72625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72625 -508.2777 -508.2777 -229.23461 -75.550432 306.62618 -918.77957 -508.2777 0 72700 -508.27978 -508.27978 -22.642441 -40.108062 -5.7542549 -22.065005 -508.27978 0 72800 -508.27981 -508.27981 4.8571898 3.2140786 9.2927817 2.0647092 -508.27981 0 72900 -508.27981 -508.27981 -3.1038791 -3.7693602 -1.774236 -3.768041 -508.27981 0 73000 -508.27981 -508.27981 0.64143676 0.33260422 1.3917212 0.19998485 -508.27981 0 73100 -508.27981 -508.27981 0.0076793936 0.01319102 0.0077130701 0.0021340911 -508.27981 0 73200 -508.27981 -508.27981 0.001263153 0.0011564944 0.0012067451 0.0014262196 -508.27981 0 73300 -508.27981 -508.27981 4.5434877e-05 3.3221521e-05 6.8003782e-06 9.6282731e-05 -508.27981 0 73400 -508.27981 -508.27981 6.0253175e-08 7.100578e-08 4.0970933e-08 6.8782814e-08 -508.27981 0 73500 -508.27981 -508.27981 -1.2897719e-08 -1.8947806e-08 -9.4790098e-09 -1.0266341e-08 -508.27981 0 73514 -508.27981 -508.27981 -3.4779983e-09 -4.1819511e-09 -3.6050641e-09 -2.6469797e-09 -508.27981 0 Loop time of 0.97814 on 1 procs for 889 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 = -508.277699245 -508.279811003 -508.279811003 Force two-norm initial, final = 0.79239 5.26868e-12 Force max component initial, final = 0.724919 3.29919e-12 Final line search alpha, max atom move = 1 3.29919e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83416 | 0.83416 | 0.83416 | 0.0 | 85.28 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 2.97 Comm | 0.028401 | 0.028401 | 0.028401 | 0.0 | 2.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.0854 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73514 -508.39039 -508.39039 -283.70838 -369.16751 355.15964 -837.11727 -508.39039 0 73600 -508.39204 -508.39204 -0.85497451 0.91858043 15.341068 -18.824572 -508.39204 0 73700 -508.39207 -508.39207 -0.56171634 -2.6215466 3.5465468 -2.6101492 -508.39207 0 73800 -508.39207 -508.39207 -0.46048775 -0.19457667 -0.51456918 -0.67231741 -508.39207 0 73900 -508.39207 -508.39207 -0.04109779 0.23219442 -0.41787201 0.06238422 -508.39207 0 74000 -508.39207 -508.39207 -0.00096398563 -0.0021396059 0.00040301457 -0.0011553656 -508.39207 0 74100 -508.39207 -508.39207 -1.1003745e-05 -6.3160788e-06 -1.5649598e-05 -1.1045557e-05 -508.39207 0 74200 -508.39207 -508.39207 -1.1039187e-07 -4.1773163e-07 1.9654077e-08 6.6901956e-08 -508.39207 0 74285 -508.39207 -508.39207 2.1559439e-08 1.7899773e-08 -9.8896011e-09 5.6668144e-08 -508.39207 0 Loop time of 0.855536 on 1 procs for 771 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 = -508.390389334 -508.392067557 -508.392067557 Force two-norm initial, final = 0.792519 4.88067e-11 Force max component initial, final = 0.660402 4.47098e-11 Final line search alpha, max atom move = 1 4.47098e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72477 | 0.72477 | 0.72477 | 0.0 | 84.72 Neigh | 0.032628 | 0.032628 | 0.032628 | 0.0 | 3.81 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 2.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07257 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74285 -508.47314 -508.47314 -295.74178 -575.14777 387.03902 -699.11659 -508.47314 0 74300 -508.47417 -508.47417 8.0562298 -95.406755 80.267332 39.308113 -508.47417 0 74400 -508.47439 -508.47439 -14.210263 -10.57517 -17.519264 -14.536356 -508.47439 0 74500 -508.47439 -508.47439 2.2838051 2.100075 4.7405553 0.010785035 -508.47439 0 74600 -508.47439 -508.47439 0.11020184 0.20852565 0.062399708 0.059680162 -508.47439 0 74700 -508.47439 -508.47439 0.00048138898 0.001049717 -0.0050326882 0.0054271381 -508.47439 0 74800 -508.47439 -508.47439 2.2407317e-05 -0.00047774254 0.0007750373 -0.00023007282 -508.47439 0 74900 -508.47439 -508.47439 7.9974643e-08 1.3907911e-06 -9.4981199e-07 -2.0105518e-07 -508.47439 0 75000 -508.47439 -508.47439 -7.0185771e-09 -6.4443419e-08 3.6951331e-08 6.4363564e-09 -508.47439 0 75100 -508.47439 -508.47439 -2.7968411e-09 -4.6446699e-09 1.5478939e-10 -3.900643e-09 -508.47439 0 75122 -508.47439 -508.47439 -1.1270603e-10 2.3097188e-09 3.1730748e-09 -5.8209116e-09 -508.47439 0 Loop time of 0.940354 on 1 procs for 837 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 = -508.473138569 -508.47438778 -508.47438778 Force two-norm initial, final = 0.788724 6.91961e-12 Force max component initial, final = 0.551446 4.59159e-12 Final line search alpha, max atom move = 1 4.59159e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7813 | 0.7813 | 0.7813 | 0.0 | 83.09 Neigh | 0.050019 | 0.050019 | 0.050019 | 0.0 | 5.32 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 2.94 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.08023 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75122 -508.5235 -508.5235 -217.26037 -631.50015 428.94279 -449.22374 -508.5235 0 75200 -508.52411 -508.52411 -19.438268 -14.465556 -25.523908 -18.325339 -508.52411 0 75300 -508.52412 -508.52412 1.2431876 0.33978154 1.8018572 1.5879241 -508.52412 0 75400 -508.52412 -508.52412 0.43539252 1.858531 0.1197743 -0.67212777 -508.52412 0 75500 -508.52412 -508.52412 -0.35603052 -1.438938 0.35633413 0.014512282 -508.52412 0 75600 -508.52412 -508.52412 0.035784524 0.029729517 0.030876079 0.046747977 -508.52412 0 75700 -508.52412 -508.52412 4.0524298e-06 0.00018042295 -0.00010428058 -6.3985083e-05 -508.52412 0 75800 -508.52412 -508.52412 -2.537792e-06 -2.3904803e-06 -6.0909275e-06 8.6803183e-07 -508.52412 0 75900 -508.52412 -508.52412 -4.5029993e-07 -5.1566146e-07 -6.1619448e-07 -2.1904386e-07 -508.52412 0 75943 -508.52412 -508.52412 -1.3560407e-08 -2.1163189e-08 -6.366913e-09 -1.315112e-08 -508.52412 0 Loop time of 0.842386 on 1 procs for 821 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 = -508.523498339 -508.524122229 -508.524122229 Force two-norm initial, final = 0.704241 2.24704e-11 Force max component initial, final = 0.49803 1.66926e-11 Final line search alpha, max atom move = 1 1.66926e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7215 | 0.7215 | 0.7215 | 0.0 | 85.65 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 2.63 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07325 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75943 -508.53968 -508.53968 -69.796108 -561.99829 485.66957 -133.05961 -508.53968 0 76000 -508.53986 -508.53986 -1.749021 -4.0010388 -2.3555856 1.1095615 -508.53986 0 76100 -508.53986 -508.53986 2.5373727 -0.39692242 1.8779134 6.1311271 -508.53986 0 76200 -508.53986 -508.53986 1.6750495 1.3577008 -0.85740409 4.5248518 -508.53986 0 76300 -508.53986 -508.53986 -0.086971278 -0.19834497 -0.14980768 0.087238811 -508.53986 0 76400 -508.53986 -508.53986 -0.15666201 -0.16965156 -0.11239018 -0.18794429 -508.53986 0 76500 -508.53986 -508.53986 -1.764532e-05 -4.6805615e-05 2.6912139e-05 -3.3042486e-05 -508.53986 0 76600 -508.53986 -508.53986 -5.8009211e-05 -8.2292885e-05 -4.5866933e-05 -4.5867814e-05 -508.53986 0 76700 -508.53986 -508.53986 5.4728056e-10 -4.0530901e-08 3.6768405e-08 5.4043382e-09 -508.53986 0 76800 -508.53986 -508.53986 -3.2911541e-09 -2.9411491e-09 -8.8991105e-09 1.9667972e-09 -508.53986 0 76830 -508.53986 -508.53986 3.5863619e-09 4.8789948e-10 4.7912476e-09 5.4799388e-09 -508.53986 0 Loop time of 0.90283 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.539681525 -508.539862492 -508.539862492 Force two-norm initial, final = 0.595883 8.54835e-12 Force max component initial, final = 0.443163 4.3212e-12 Final line search alpha, max atom move = 1 4.3212e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77478 | 0.77478 | 0.77478 | 0.0 | 85.82 Neigh | 0.018386 | 0.018386 | 0.018386 | 0.0 | 2.04 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 3.07 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08082 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76830 -508.52313 -508.52313 72.881127 30.260546 46.540853 141.84198 -508.52313 0 76900 -508.52318 -508.52318 0.92989994 1.9275397 1.4753541 -0.61319395 -508.52318 0 77000 -508.52318 -508.52318 0.084289466 0.031308371 0.11866932 0.10289071 -508.52318 0 77100 -508.52318 -508.52318 -0.04524069 -0.060424876 -0.016794346 -0.058502849 -508.52318 0 77200 -508.52318 -508.52318 -0.0020159555 -0.0022882636 -0.0018449834 -0.0019146196 -508.52318 0 77300 -508.52318 -508.52318 -1.9175502e-06 -1.6035127e-06 -2.1881963e-06 -1.9609416e-06 -508.52318 0 77400 -508.52318 -508.52318 1.1303669e-08 5.3077062e-09 4.0037216e-08 -1.1433915e-08 -508.52318 0 77500 -508.52318 -508.52318 2.0125722e-09 5.2353867e-09 1.5594005e-08 -1.4791675e-08 -508.52318 0 77537 -508.52318 -508.52318 -5.9632507e-09 -3.0977266e-09 -7.1558124e-09 -7.636213e-09 -508.52318 0 Loop time of 0.707024 on 1 procs for 707 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 = -508.523129476 -508.523177067 -508.523177067 Force two-norm initial, final = 0.123144 9.06411e-12 Force max component initial, final = 0.111845 6.02129e-12 Final line search alpha, max atom move = 1 6.02129e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61195 | 0.61195 | 0.61195 | 0.0 | 86.55 Neigh | 0.010234 | 0.010234 | 0.010234 | 0.0 | 1.45 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 2.93 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.06325 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77537 -508.50489 -508.50489 86.801429 -468.5753 547.34711 181.63247 -508.50489 0 77600 -508.50508 -508.50508 -0.20689217 2.8724461 -4.4673745 0.9742519 -508.50508 0 77700 -508.50508 -508.50508 2.6470222 2.3476264 3.4617833 2.131657 -508.50508 0 77800 -508.50508 -508.50508 0.19876926 0.21457933 0.74869101 -0.36696255 -508.50508 0 77900 -508.50508 -508.50508 0.24093424 -0.83706317 1.7024337 -0.14256779 -508.50508 0 77919 -508.50508 -508.50508 0.0061390931 0.085322733 -0.061655455 -0.0052499987 -508.50508 0 Loop time of 0.375786 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.504885468 -508.505082246 -508.505082246 Force two-norm initial, final = 0.587233 0.000131487 Force max component initial, final = 0.431611 6.7302e-05 Final line search alpha, max atom move = 1 6.7302e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32135 | 0.32135 | 0.32135 | 0.0 | 85.52 Neigh | 0.012029 | 0.012029 | 0.012029 | 0.0 | 3.20 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 2.89 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.10 Other | | 0.0311 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77919 -508.45689 -508.45689 157.63237 -423.97944 583.76977 313.10678 -508.45689 0 78000 -508.45718 -508.45718 2.0725413 4.6707204 -0.40749326 1.9543968 -508.45718 0 78100 -508.45719 -508.45719 -3.9814604 -4.1872662 -2.9312151 -4.8258999 -508.45719 0 78200 -508.45719 -508.45719 -1.800837 -2.8684593 -2.2978846 -0.23616703 -508.45719 0 78300 -508.45719 -508.45719 -0.37960167 -0.52701588 -0.43004021 -0.18174892 -508.45719 0 78400 -508.45719 -508.45719 0.0012067572 -0.0067024738 0.020211723 -0.0098889778 -508.45719 0 78500 -508.45719 -508.45719 -0.0012233329 -0.0014810983 -0.00092645333 -0.0012624471 -508.45719 0 78600 -508.45719 -508.45719 -1.0665727e-06 -4.1767136e-05 -7.7481133e-06 4.6315531e-05 -508.45719 0 78700 -508.45719 -508.45719 4.2030415e-07 5.5571229e-07 3.4182989e-07 3.6337026e-07 -508.45719 0 78800 -508.45719 -508.45719 -3.9352499e-09 -2.3114536e-08 1.3702039e-09 9.9385819e-09 -508.45719 0 78887 -508.45719 -508.45719 -2.7319604e-09 -7.0953725e-09 -2.3027707e-09 1.2022619e-09 -508.45719 0 Loop time of 1.0078 on 1 procs for 968 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 = -508.456887307 -508.457190178 -508.457190178 Force two-norm initial, final = 0.622677 7.16585e-12 Force max component initial, final = 0.460354 5.59724e-12 Final line search alpha, max atom move = 1 5.59724e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88104 | 0.88104 | 0.88104 | 0.0 | 87.42 Neigh | 0.0093205 | 0.0093205 | 0.0093205 | 0.0 | 0.92 Comm | 0.028072 | 0.028072 | 0.028072 | 0.0 | 2.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.10 Other | | 0.0882 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78887 -508.38357 -508.38357 186.51525 -400.16034 593.8864 365.8197 -508.38357 0 78900 -508.38386 -508.38386 -4.7121635 1.0075075 -7.8673808 -7.2766172 -508.38386 0 79000 -508.38392 -508.38392 -0.23787762 3.7666102 -7.6317733 3.1515302 -508.38392 0 79100 -508.38392 -508.38392 1.3628185 -0.48580149 2.1602312 2.4140257 -508.38392 0 79200 -508.38392 -508.38392 -0.86881445 -0.3568853 -0.78531458 -1.4642435 -508.38392 0 79300 -508.38392 -508.38392 -0.0055673342 -0.040377902 0.016314279 0.00736162 -508.38392 0 79400 -508.38392 -508.38392 -1.4133303e-05 7.4186484e-05 -5.2296661e-05 -6.4289732e-05 -508.38392 0 79500 -508.38392 -508.38392 -1.0230449e-05 -8.9951037e-06 -9.8637415e-06 -1.18325e-05 -508.38392 0 79535 -508.38392 -508.38392 5.7090078e-07 1.1794635e-06 3.7275395e-07 1.6048485e-07 -508.38392 0 Loop time of 0.691409 on 1 procs for 648 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 = -508.383571191 -508.383918241 -508.383918241 Force two-norm initial, final = 0.63695 9.87251e-10 Force max component initial, final = 0.468373 9.30521e-10 Final line search alpha, max atom move = 1 9.30521e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58699 | 0.58699 | 0.58699 | 0.0 | 84.90 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 3.43 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 3.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05921 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79535 -508.29335 -508.29335 246.97532 -296.03461 569.85336 467.10722 -508.29335 0 79600 -508.29391 -508.29391 22.280033 12.019263 26.986167 27.834669 -508.29391 0 79700 -508.29391 -508.29391 -0.041866159 -0.0043077014 0.31320253 -0.4344933 -508.29391 0 79800 -508.29391 -508.29391 0.022211183 0.17510642 0.066357172 -0.17483004 -508.29391 0 79900 -508.29391 -508.29391 -0.18610692 -0.0013043888 -0.41584579 -0.1411706 -508.29391 0 80000 -508.29391 -508.29391 -0.0014687774 0.0029847804 -0.00013598585 -0.0072551268 -508.29391 0 80100 -508.29391 -508.29391 -5.6855708e-05 -0.00044633933 7.3885126e-05 0.00020188708 -508.29391 0 80200 -508.29391 -508.29391 -1.7184559e-05 -0.0015401464 0.00030070458 0.0011878881 -508.29391 0 80300 -508.29391 -508.29391 -4.491191e-09 -2.1697551e-08 -4.4378746e-09 1.2661853e-08 -508.29391 0 80374 -508.29391 -508.29391 1.119131e-08 -4.9603206e-08 1.5136263e-08 6.8040874e-08 -508.29391 0 Loop time of 0.926212 on 1 procs for 839 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 = -508.293351572 -508.293912514 -508.293912514 Force two-norm initial, final = 0.632125 6.7686e-11 Force max component initial, final = 0.449467 5.36679e-11 Final line search alpha, max atom move = 1 5.36679e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79622 | 0.79622 | 0.79622 | 0.0 | 85.97 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 2.23 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.08133 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80374 -508.20171 -508.20171 372.94307 -45.286467 504.80175 659.31393 -508.20171 0 80400 -508.20294 -508.20294 -9.2636095 -2.869644 -9.2889923 -15.632192 -508.20294 0 80500 -508.20304 -508.20304 0.14637998 -0.1047879 0.11367944 0.4302484 -508.20304 0 80600 -508.20304 -508.20304 0.10485444 0.089884501 0.13383673 0.090842072 -508.20304 0 80700 -508.20304 -508.20304 0.0083634696 0.023363305 -0.033216808 0.034943912 -508.20304 0 80800 -508.20304 -508.20304 -3.9235307e-08 -2.9790827e-07 -1.7148655e-07 3.516889e-07 -508.20304 0 80900 -508.20304 -508.20304 -1.1558835e-08 1.008559e-08 -4.2262764e-08 -2.4993312e-09 -508.20304 0 81000 -508.20304 -508.20304 5.7851153e-10 3.535849e-09 -1.9319033e-10 -1.6071241e-09 -508.20304 0 81024 -508.20304 -508.20304 3.1275424e-09 6.3504595e-09 8.6466942e-10 2.1674983e-09 -508.20304 0 Loop time of 0.685495 on 1 procs for 650 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 = -508.201706877 -508.203044064 -508.203044064 Force two-norm initial, final = 0.671478 5.69731e-12 Force max component initial, final = 0.520109 5.01127e-12 Final line search alpha, max atom move = 1 5.01127e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58504 | 0.58504 | 0.58504 | 0.0 | 85.35 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 3.25 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 3.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05688 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81024 -508.12642 -508.12642 380.97943 90.590211 395.03714 657.31094 -508.12642 0 81100 -508.1279 -508.1279 -24.24067 9.453419 -27.213017 -54.962413 -508.1279 0 81200 -508.12791 -508.12791 -0.28448515 0.26413966 -0.23859835 -0.87899676 -508.12791 0 81300 -508.12791 -508.12791 -0.041199354 -0.051866481 -0.04601043 -0.025721152 -508.12791 0 81400 -508.12791 -508.12791 0.013965255 -0.037613799 -0.09156673 0.17107629 -508.12791 0 81500 -508.12791 -508.12791 0.032214148 0.023252429 0.041516622 0.031873392 -508.12791 0 81600 -508.12791 -508.12791 -5.0080105e-05 -7.3660956e-05 9.1923078e-05 -0.00016850244 -508.12791 0 81700 -508.12791 -508.12791 -5.1886233e-06 -4.2515028e-06 -1.1158372e-05 -1.5599545e-07 -508.12791 0 81795 -508.12791 -508.12791 2.4168936e-08 3.8074078e-07 -2.476442e-07 -6.0589766e-08 -508.12791 0 Loop time of 0.848711 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.126415562 -508.127913942 -508.127913942 Force two-norm initial, final = 0.628088 3.62507e-10 Force max component initial, final = 0.518664 3.00511e-10 Final line search alpha, max atom move = 1 3.00511e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73195 | 0.73195 | 0.73195 | 0.0 | 86.24 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 2.18 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.80 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.07348 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81795 -508.07257 -508.07257 206.88945 -42.538035 253.24542 409.96097 -508.07257 0 81800 -508.07295 -508.07295 -312.2589 -462.24872 -97.757237 -376.77074 -508.07295 0 81900 -508.0732 -508.0732 -3.263284 -2.6236764 -3.4396529 -3.7265229 -508.0732 0 82000 -508.0732 -508.0732 -1.9223534 -3.1577222 -0.83500417 -1.774334 -508.0732 0 82100 -508.0732 -508.0732 -1.4420809 -2.3640902 -0.56541837 -1.396734 -508.0732 0 82200 -508.0732 -508.0732 0.0057109905 0.047969097 0.00075563913 -0.031591764 -508.0732 0 82300 -508.0732 -508.0732 0.00068751355 0.00069780416 0.0006166839 0.0007480526 -508.0732 0 82367 -508.0732 -508.0732 -2.3428949e-06 -4.2408492e-06 -1.2282078e-06 -1.5596275e-06 -508.0732 0 Loop time of 0.622666 on 1 procs for 572 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 = -508.072567914 -508.073204609 -508.073204609 Force two-norm initial, final = 0.394064 9.8426e-09 Force max component initial, final = 0.32358 3.34794e-09 Final line search alpha, max atom move = 1 3.34794e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 85.48 Neigh | 0.020475 | 0.020475 | 0.020475 | 0.0 | 3.29 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 2.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.11 Other | | 0.05173 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 43 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 : 82367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82367 -508.03774 -508.03774 48.001333 -129.12346 114.6455 158.48196 -508.03774 0 82400 -508.03784 -508.03784 -16.638091 -22.727168 -12.440664 -14.74644 -508.03784 0 82500 -508.03785 -508.03785 -2.5860967 -2.114414 -1.9253224 -3.7185538 -508.03785 0 82600 -508.03785 -508.03785 0.34756208 -0.3044329 0.20465127 1.1424679 -508.03785 0 82700 -508.03785 -508.03785 0.23860563 0.4680167 0.3260866 -0.0782864 -508.03785 0 82800 -508.03785 -508.03785 -0.0028279918 0.022447177 -0.092584069 0.061652917 -508.03785 0 82900 -508.03785 -508.03785 0.044979043 0.030282204 0.052367363 0.052287561 -508.03785 0 83000 -508.03785 -508.03785 -0.012108062 0.013394391 0.0063178115 -0.056036387 -508.03785 0 83100 -508.03785 -508.03785 -0.0011923973 -0.0021543688 -0.0020248438 0.00060202076 -508.03785 0 83200 -508.03785 -508.03785 -1.1012816e-05 5.9846471e-07 -9.0116201e-06 -2.4625293e-05 -508.03785 0 83300 -508.03785 -508.03785 3.2302824e-09 1.8271476e-08 -7.0762532e-09 -1.5043761e-09 -508.03785 0 83370 -508.03785 -508.03785 1.050523e-08 1.8472477e-08 8.4524964e-09 4.5907172e-09 -508.03785 0 Loop time of 1.02398 on 1 procs for 1003 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 = -508.037737065 -508.037848298 -508.037848298 Force two-norm initial, final = 0.189046 1.83367e-11 Force max component initial, final = 0.12511 1.45843e-11 Final line search alpha, max atom move = 1 1.45843e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9016 | 0.9016 | 0.9016 | 0.0 | 88.05 Neigh | 0.0051076 | 0.0051076 | 0.0051076 | 0.0 | 0.50 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 2.77 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.08767 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83370 -508.02172 -508.02172 -39.143752 -72.962312 -5.9793596 -38.489584 -508.02172 0 83400 -508.02174 -508.02174 1.0465554 0.64670987 1.3690317 1.1239246 -508.02174 0 83500 -508.02175 -508.02175 0.068391439 -0.017021669 -0.54642943 0.76862542 -508.02175 0 83600 -508.02175 -508.02175 -0.23374809 -0.9076395 0.32480189 -0.11840665 -508.02175 0 83700 -508.02175 -508.02175 -0.61272918 0.21828988 -1.3488664 -0.70761103 -508.02175 0 83800 -508.02175 -508.02175 -0.1489758 -0.12711518 -0.23264672 -0.087165496 -508.02175 0 83873 -508.02175 -508.02175 0.00073004358 0.00075417916 0.00067997537 0.0007559762 -508.02175 0 Loop time of 0.541374 on 1 procs for 503 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 = -508.021718179 -508.021745389 -508.021745389 Force two-norm initial, final = 0.0686934 1.35887e-06 Force max component initial, final = 0.0576014 5.96808e-07 Final line search alpha, max atom move = 1 5.96808e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47693 | 0.47693 | 0.47693 | 0.0 | 88.10 Neigh | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.24 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 2.70 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.04776 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 83873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83873 -508.02595 -508.02595 -133.2338 -56.05446 -131.98565 -211.66129 -508.02595 0 83900 -508.02624 -508.02624 20.407971 21.66651 14.678522 24.878881 -508.02624 0 84000 -508.02626 -508.02626 0.1051696 2.8642744 -0.11046133 -2.4383042 -508.02626 0 84100 -508.02626 -508.02626 0.04489614 0.10735618 -0.046398943 0.073731187 -508.02626 0 84200 -508.02626 -508.02626 0.00071265909 0.00070090179 0.00026734969 0.0011697258 -508.02626 0 84300 -508.02626 -508.02626 5.3113247e-07 5.3647259e-07 5.3616635e-07 5.2075846e-07 -508.02626 0 84362 -508.02626 -508.02626 4.4970568e-09 -7.2755842e-09 1.3130192e-08 7.6365629e-09 -508.02626 0 Loop time of 0.515777 on 1 procs for 489 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 = -508.025953443 -508.026261373 -508.026261373 Force two-norm initial, final = 0.213687 1.74854e-11 Force max component initial, final = 0.167094 1.03643e-11 Final line search alpha, max atom move = 1 1.03643e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43734 | 0.43734 | 0.43734 | 0.0 | 84.79 Neigh | 0.020855 | 0.020855 | 0.020855 | 0.0 | 4.04 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 2.84 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.09 Other | | 0.04237 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84362 -508.05285 -508.05285 -250.63523 -122.09609 -266.29066 -363.51893 -508.05285 0 84400 -508.05374 -508.05374 -2.841365 -4.6681291 4.1773668 -8.0333328 -508.05374 0 84500 -508.05378 -508.05378 0.21219927 0.24962384 0.26495102 0.12202296 -508.05378 0 84600 -508.05378 -508.05378 0.11631265 0.55761967 0.13558585 -0.34426757 -508.05378 0 84700 -508.05378 -508.05378 -0.00057962114 -0.00072985807 -0.00051261134 -0.000496394 -508.05378 0 84800 -508.05378 -508.05378 3.0487831e-06 4.2059533e-06 2.9489089e-06 1.9914871e-06 -508.05378 0 84900 -508.05378 -508.05378 -3.1785817e-08 -3.1093728e-08 -5.9032959e-08 -5.2307653e-09 -508.05378 0 84917 -508.05378 -508.05378 1.3049076e-08 1.9943038e-08 1.0794847e-09 1.8124705e-08 -508.05378 0 Loop time of 0.59058 on 1 procs for 555 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 = -508.05285061 -508.053783936 -508.053783936 Force two-norm initial, final = 0.388019 2.22767e-11 Force max component initial, final = 0.286939 1.57387e-11 Final line search alpha, max atom move = 1 1.57387e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49994 | 0.49994 | 0.49994 | 0.0 | 84.65 Neigh | 0.024893 | 0.024893 | 0.024893 | 0.0 | 4.21 Comm | 0.016576 | 0.016576 | 0.016576 | 0.0 | 2.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.04851 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 52 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 : 84917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84917 -508.10215 -508.10215 -253.10943 -11.592955 -384.25099 -363.48433 -508.10215 0 85000 -508.10321 -508.10321 4.3818813 -3.2299315 17.371809 -0.99623396 -508.10321 0 85100 -508.10322 -508.10322 0.3076224 0.45292514 -0.40279737 0.87273942 -508.10322 0 85200 -508.10322 -508.10322 0.0051249543 -0.51996717 0.20780094 0.32754109 -508.10322 0 85300 -508.10322 -508.10322 -0.0012961927 0.020452019 -0.022157153 -0.0021834436 -508.10322 0 85400 -508.10322 -508.10322 -1.0668065e-07 -1.7816861e-06 2.5127443e-06 -1.0511001e-06 -508.10322 0 85500 -508.10322 -508.10322 -3.2780385e-09 3.9060839e-08 -1.9746995e-07 1.4857499e-07 -508.10322 0 85565 -508.10322 -508.10322 -1.4271154e-09 -1.192726e-09 -1.4063538e-09 -1.6822664e-09 -508.10322 0 Loop time of 0.720218 on 1 procs for 648 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 = -508.102153026 -508.103218413 -508.103218413 Force two-norm initial, final = 0.439392 2.89022e-12 Force max component initial, final = 0.303229 1.32745e-12 Final line search alpha, max atom move = 1 1.32745e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61256 | 0.61256 | 0.61256 | 0.0 | 85.05 Neigh | 0.025065 | 0.025065 | 0.025065 | 0.0 | 3.48 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.06136 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85565 -508.1617 -508.1617 -56.433229 357.57723 -468.74805 -58.128867 -508.1617 0 85600 -508.16199 -508.16199 -15.422128 -18.670541 -11.559448 -16.036394 -508.16199 0 85700 -508.162 -508.162 -5.7422565 -1.7273006 -9.0504973 -6.4489718 -508.162 0 85800 -508.16201 -508.16201 1.4323018 5.2714513 -3.6325783 2.6580325 -508.16201 0 85900 -508.16201 -508.16201 0.15322653 0.34789341 0.54249252 -0.43070633 -508.16201 0 86000 -508.16201 -508.16201 0.0024050112 -0.0041263698 -0.045240069 0.056581472 -508.16201 0 86100 -508.16201 -508.16201 -0.0091635723 -0.042870866 -0.0057894957 0.021169645 -508.16201 0 86200 -508.16201 -508.16201 8.5837596e-05 -0.00089036104 0.0014205489 -0.00027267505 -508.16201 0 86300 -508.16201 -508.16201 -0.00020877374 -0.00019654459 -0.00020947272 -0.00022030391 -508.16201 0 86367 -508.16201 -508.16201 3.1278945e-07 4.4659639e-07 1.8263907e-07 3.091329e-07 -508.16201 0 Loop time of 0.847239 on 1 procs for 802 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 = -508.161703995 -508.162007268 -508.162007268 Force two-norm initial, final = 0.473524 4.81645e-10 Force max component initial, final = 0.369822 3.52259e-10 Final line search alpha, max atom move = 1 3.52259e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73728 | 0.73728 | 0.73728 | 0.0 | 87.02 Neigh | 0.014142 | 0.014142 | 0.014142 | 0.0 | 1.67 Comm | 0.023207 | 0.023207 | 0.023207 | 0.0 | 2.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07165 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86367 -508.21445 -508.21445 79.864312 589.54138 -520.17684 170.2284 -508.21445 0 86400 -508.21463 -508.21463 -7.6704705 13.519016 -3.7421576 -32.78827 -508.21463 0 86500 -508.21464 -508.21464 1.4295671 -0.050209365 -0.055796666 4.3947074 -508.21464 0 86600 -508.21464 -508.21464 0.21584219 0.15618925 0.60668246 -0.11534515 -508.21464 0 86700 -508.21464 -508.21464 0.41397143 -0.38652186 0.6085031 1.019933 -508.21464 0 86800 -508.21464 -508.21464 0.0040989058 0.061934884 0.02790333 -0.077541496 -508.21464 0 86900 -508.21464 -508.21464 0.00013008086 0.0008968852 0.00031622734 -0.00082286995 -508.21464 0 87000 -508.21464 -508.21464 4.0003408e-07 7.6629631e-07 1.4490789e-06 -1.015273e-06 -508.21464 0 87100 -508.21464 -508.21464 3.5398414e-08 8.1254232e-08 -3.6541933e-08 6.1482944e-08 -508.21464 0 87190 -508.21464 -508.21464 1.2521243e-07 6.989451e-08 1.8059301e-07 1.2514977e-07 -508.21464 0 Loop time of 0.888249 on 1 procs for 823 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 = -508.214446769 -508.214639564 -508.214639564 Force two-norm initial, final = 0.635423 1.84808e-10 Force max component initial, final = 0.465097 1.42522e-10 Final line search alpha, max atom move = 1 1.42522e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77469 | 0.77469 | 0.77469 | 0.0 | 87.22 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 1.25 Comm | 0.024296 | 0.024296 | 0.024296 | 0.0 | 2.74 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07714 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87190 -508.25196 -508.25196 93.17646 636.7819 -548.09149 190.83897 -508.25196 0 87200 -508.25214 -508.25214 -11.7112 -7.216097 -27.137805 -0.7796985 -508.25214 0 87300 -508.25217 -508.25217 0.12689517 0.40015373 0.070812691 -0.090280899 -508.25217 0 87400 -508.25217 -508.25217 0.46420425 0.55555609 0.2342428 0.60281386 -508.25217 0 87500 -508.25217 -508.25217 -0.12994235 -0.22841324 -0.025632802 -0.135781 -508.25217 0 87600 -508.25217 -508.25217 -0.0010482077 -0.0012675103 -0.0012368194 -0.00064029357 -508.25217 0 87700 -508.25217 -508.25217 -2.2270239e-07 3.4412078e-06 -3.5422339e-06 -5.6708111e-07 -508.25217 0 87800 -508.25217 -508.25217 -7.368301e-10 9.2682484e-10 -1.8694619e-09 -1.2678533e-09 -508.25217 0 87875 -508.25217 -508.25217 -7.8898719e-09 -1.0567813e-09 -1.2877854e-08 -9.7349806e-09 -508.25217 0 Loop time of 0.772622 on 1 procs for 685 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 = -508.251957306 -508.252167035 -508.252167035 Force two-norm initial, final = 0.68019 1.40244e-11 Force max component initial, final = 0.502396 1.0164e-11 Final line search alpha, max atom move = 1 1.0164e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67385 | 0.67385 | 0.67385 | 0.0 | 87.22 Neigh | 0.010621 | 0.010621 | 0.010621 | 0.0 | 1.37 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 2.71 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.10 Other | | 0.06634 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87875 -508.27016 -508.27016 36.485324 598.92119 -559.39396 69.928745 -508.27016 0 87900 -508.27032 -508.27032 1.3176649 12.480639 -7.600941 -0.92670334 -508.27032 0 88000 -508.27033 -508.27033 5.5001117 4.5319571 8.4494874 3.5188907 -508.27033 0 88100 -508.27033 -508.27033 -0.4732404 -2.1702441 1.5720635 -0.82154053 -508.27033 0 88200 -508.27033 -508.27033 0.34405349 -0.52204568 -0.6628848 2.217091 -508.27033 0 88300 -508.27033 -508.27033 -0.034111211 -0.078232066 0.0021189311 -0.026220499 -508.27033 0 88400 -508.27033 -508.27033 -0.0011193711 -0.0011922975 -0.0010674511 -0.0010983647 -508.27033 0 88500 -508.27033 -508.27033 -1.2554571e-06 9.3778167e-06 -9.1734944e-06 -3.9706936e-06 -508.27033 0 88600 -508.27033 -508.27033 2.282525e-07 2.2932699e-07 2.3568499e-07 2.1974551e-07 -508.27033 0 88700 -508.27033 -508.27033 2.2658709e-09 -1.4651862e-08 8.9737519e-09 1.2475723e-08 -508.27033 0 88754 -508.27033 -508.27033 -6.2401532e-11 3.0973723e-09 6.5698836e-09 -9.8544605e-09 -508.27033 0 Loop time of 0.950076 on 1 procs for 879 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 = -508.270157133 -508.270329595 -508.270329595 Force two-norm initial, final = 0.649349 1.04611e-11 Force max component initial, final = 0.472561 7.77535e-12 Final line search alpha, max atom move = 1 7.77535e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83545 | 0.83545 | 0.83545 | 0.0 | 87.93 Neigh | 0.0053616 | 0.0053616 | 0.0053616 | 0.0 | 0.56 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 2.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.0827 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88754 -508.26667 -508.26667 -30.027166 541.1756 -558.51022 -72.746878 -508.26667 0 88800 -508.26682 -508.26682 7.8250804 1.5508426 -0.9463198 22.870718 -508.26682 0 88900 -508.26682 -508.26682 -0.41888949 0.90801141 -0.48585968 -1.6788202 -508.26682 0 89000 -508.26682 -508.26682 0.55950448 0.18693034 0.30559497 1.1859881 -508.26682 0 89100 -508.26682 -508.26682 0.10828838 0.15060665 0.23869464 -0.064436135 -508.26682 0 89200 -508.26682 -508.26682 -0.020226428 -0.021903334 -0.016263828 -0.022512122 -508.26682 0 89300 -508.26682 -508.26682 -0.0065358788 -0.0059693757 -0.01207365 -0.0015646108 -508.26682 0 89400 -508.26682 -508.26682 -0.0065950658 -0.01358488 -0.0063594313 0.00015911424 -508.26682 0 89500 -508.26682 -508.26682 -0.00021237915 -0.00045215685 -0.00053421334 0.00034923275 -508.26682 0 89600 -508.26682 -508.26682 1.2079202e-09 1.254927e-09 2.9942211e-09 -6.253876e-10 -508.26682 0 89700 -508.26682 -508.26682 3.170734e-09 -4.6208594e-09 1.3921185e-08 2.1187667e-10 -508.26682 0 89727 -508.26682 -508.26682 -6.168934e-09 -3.1327699e-09 1.3742852e-09 -1.6748317e-08 -508.26682 0 Loop time of 1.13679 on 1 procs for 973 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 = -508.266670268 -508.266824941 -508.266824941 Force two-norm initial, final = 0.616463 1.36351e-11 Force max component initial, final = 0.440687 1.32152e-11 Final line search alpha, max atom move = 1 1.32152e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99593 | 0.99593 | 0.99593 | 0.0 | 87.61 Neigh | 0.0083234 | 0.0083234 | 0.0083234 | 0.0 | 0.73 Comm | 0.031797 | 0.031797 | 0.031797 | 0.0 | 2.80 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.10 Other | | 0.09941 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 89727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89727 -508.23953 -508.23953 -54.239199 489.68734 -550.91362 -101.49131 -508.23953 0 89800 -508.23968 -508.23968 2.0268526 0.96381038 -1.3049345 6.421682 -508.23968 0 89900 -508.23968 -508.23968 -1.6794733 -1.3886505 -0.79891832 -2.850851 -508.23968 0 90000 -508.23968 -508.23968 0.85887683 0.91188116 0.80332696 0.86142238 -508.23968 0 90100 -508.23968 -508.23968 0.069692764 -0.46356642 0.85189121 -0.1792465 -508.23968 0 90181 -508.23968 -508.23968 0.0003775895 0.0056515672 -0.0031025923 -0.0014162064 -508.23968 0 Loop time of 0.504933 on 1 procs for 454 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 = -508.239527913 -508.239676468 -508.239676468 Force two-norm initial, final = 0.587845 5.3457e-06 Force max component initial, final = 0.43468 4.45781e-06 Final line search alpha, max atom move = 1 4.45781e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43964 | 0.43964 | 0.43964 | 0.0 | 87.07 Neigh | 0.0078254 | 0.0078254 | 0.0078254 | 0.0 | 1.55 Comm | 0.014241 | 0.014241 | 0.014241 | 0.0 | 2.82 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04267 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90181 -508.18688 -508.18688 -41.25941 396.05449 -535.69509 15.862374 -508.18688 0 90200 -508.18716 -508.18716 -18.153034 -16.936001 -15.390936 -22.132166 -508.18716 0 90300 -508.18717 -508.18717 -0.68419841 -0.30050201 -1.2757673 -0.47632594 -508.18717 0 90400 -508.18717 -508.18717 -0.34828784 -0.3441911 -0.2207869 -0.47988554 -508.18717 0 90500 -508.18717 -508.18717 -0.62719454 -0.78055218 -0.13067652 -0.97035492 -508.18717 0 90600 -508.18717 -508.18717 -0.14006328 -0.036388824 -0.10962586 -0.27417515 -508.18717 0 90700 -508.18717 -508.18717 0.0047645334 -0.0024543923 0.0045900706 0.012157922 -508.18717 0 90800 -508.18717 -508.18717 -4.6057654e-05 8.5892498e-05 -9.3631766e-05 -0.00013043369 -508.18717 0 90900 -508.18717 -508.18717 3.1619254e-08 7.4347733e-08 5.9264175e-08 -3.8754147e-08 -508.18717 0 91000 -508.18717 -508.18717 9.7015701e-08 5.5802264e-08 1.5868133e-07 7.6563512e-08 -508.18717 0 91100 -508.18717 -508.18717 -4.0960116e-09 4.4932131e-09 -8.2864671e-09 -8.4947809e-09 -508.18717 0 91158 -508.18717 -508.18717 -5.1796377e-09 -6.4983705e-09 -8.5370115e-09 -5.0353112e-10 -508.18717 0 Loop time of 1.03088 on 1 procs for 977 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 = -508.186877115 -508.187166696 -508.187166696 Force two-norm initial, final = 0.531496 8.96597e-12 Force max component initial, final = 0.422656 6.73723e-12 Final line search alpha, max atom move = 1 6.73723e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90537 | 0.90537 | 0.90537 | 0.0 | 87.83 Neigh | 0.0099781 | 0.0099781 | 0.0099781 | 0.0 | 0.97 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 2.69 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.08663 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91158 -508.1081 -508.1081 -22.39001 225.18131 -505.71407 213.36273 -508.1081 0 91200 -508.10875 -508.10875 -65.7665 -49.427507 -77.482336 -70.389656 -508.10875 0 91300 -508.10876 -508.10876 -2.0796511 -3.1591015 -2.5981794 -0.48167224 -508.10876 0 91400 -508.10876 -508.10876 2.0001014 2.0009004 4.204393 -0.20498909 -508.10876 0 91500 -508.10876 -508.10876 -1.3807953 -1.3814442 -2.6667596 -0.094182034 -508.10876 0 91600 -508.10876 -508.10876 0.0016244296 0.016388739 -0.0061349035 -0.0053805466 -508.10876 0 91700 -508.10876 -508.10876 -0.01510782 -0.0086342668 -0.020515314 -0.016173878 -508.10876 0 91800 -508.10876 -508.10876 -2.9104394e-05 -2.8172755e-05 -4.6355154e-05 -1.2785273e-05 -508.10876 0 91900 -508.10876 -508.10876 -1.1817675e-07 -8.4881028e-08 -1.5333261e-07 -1.1631661e-07 -508.10876 0 92000 -508.10876 -508.10876 3.4884048e-11 -9.4040521e-09 4.2746899e-09 5.2340143e-09 -508.10876 0 92005 -508.10876 -508.10876 2.3651027e-10 -1.5342616e-09 1.1401652e-08 -9.1578597e-09 -508.10876 0 Loop time of 0.902981 on 1 procs for 847 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 = -508.108098023 -508.108761011 -508.108761011 Force two-norm initial, final = 0.48468 1.16937e-11 Force max component initial, final = 0.398998 8.99787e-12 Final line search alpha, max atom move = 1 8.99787e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7886 | 0.7886 | 0.7886 | 0.0 | 87.33 Neigh | 0.012542 | 0.012542 | 0.012542 | 0.0 | 1.39 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 2.74 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07599 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92005 -508.00431 -508.00431 2.1852998 12.025389 -448.62692 443.15743 -508.00431 0 92100 -508.00561 -508.00561 7.5041591 8.4564904 -5.4004441 19.456431 -508.00561 0 92200 -508.00562 -508.00562 -0.30110703 -1.8617755 0.89662837 0.061826073 -508.00562 0 92300 -508.00562 -508.00562 -0.53834663 0.63410317 -1.1007909 -1.1483521 -508.00562 0 92400 -508.00562 -508.00562 -1.0753021 0.50533667 -3.4674138 -0.26382932 -508.00562 0 92500 -508.00562 -508.00562 -0.048601238 -0.016532759 0.0014461238 -0.13071708 -508.00562 0 92600 -508.00562 -508.00562 -0.046129411 0.066676091 -0.050014655 -0.15504967 -508.00562 0 92700 -508.00562 -508.00562 -0.010151662 -0.046043171 -0.0012018604 0.016790044 -508.00562 0 92800 -508.00562 -508.00562 -0.00054833242 -0.00063771644 -0.00074566615 -0.00026161467 -508.00562 0 92900 -508.00562 -508.00562 2.0008567e-05 -4.5806725e-05 5.361712e-05 5.2215307e-05 -508.00562 0 93000 -508.00562 -508.00562 3.6329846e-08 1.683572e-08 2.6211042e-08 6.5942776e-08 -508.00562 0 93100 -508.00562 -508.00562 -1.4922248e-10 2.2060588e-09 -2.5362208e-09 -1.1750545e-10 -508.00562 0 93200 -508.00562 -508.00562 3.3259738e-10 -3.8567407e-09 -2.0347121e-10 5.0580041e-09 -508.00562 0 93240 -508.00562 -508.00562 -1.3513762e-09 -2.0473507e-09 -2.5738943e-10 -1.7493885e-09 -508.00562 0 Loop time of 1.32274 on 1 procs for 1235 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 = -508.004309289 -508.005620755 -508.005620755 Force two-norm initial, final = 0.526242 2.47414e-12 Force max component initial, final = 0.353966 1.61542e-12 Final line search alpha, max atom move = 1 1.61542e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 86.44 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.31 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 2.80 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.09 Other | | 0.1104 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93240 -507.87963 -507.87963 74.339261 -147.25074 -350.20862 720.47713 -507.87963 0 93300 -507.88218 -507.88218 35.382335 -4.277251 -16.233536 126.65779 -507.88218 0 93400 -507.88226 -507.88226 -1.1057587 -1.4920389 -3.7755409 1.9503037 -507.88226 0 93500 -507.88226 -507.88226 3.7764589 2.3005286 3.0012691 6.0275791 -507.88226 0 93600 -507.88226 -507.88226 -1.8654836 -2.4066505 -1.7424117 -1.4473887 -507.88226 0 93700 -507.88226 -507.88226 0.0057010435 0.0096502319 0.010542176 -0.0030892769 -507.88226 0 93800 -507.88226 -507.88226 -0.00079639343 -0.01089052 -0.0051401503 0.01364149 -507.88226 0 93900 -507.88226 -507.88226 -0.00031017449 -0.00026366262 -0.00022077993 -0.00044608091 -507.88226 0 94000 -507.88226 -507.88226 -1.8805155e-07 -8.618694e-07 4.9785455e-07 -2.0013979e-07 -507.88226 0 94100 -507.88226 -507.88226 7.8946368e-09 -5.0608312e-09 1.8669666e-08 1.0075076e-08 -507.88226 0 94200 -507.88226 -507.88226 7.8225817e-09 2.9108363e-09 1.1481033e-08 9.0758755e-09 -507.88226 0 94210 -507.88226 -507.88226 -1.0926858e-09 4.2708016e-09 -9.2777533e-09 1.7288943e-09 -507.88226 0 Loop time of 1.05478 on 1 procs for 970 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 = -507.879633023 -507.882262186 -507.882262186 Force two-norm initial, final = 0.681989 8.85921e-12 Force max component initial, final = 0.568491 7.32246e-12 Final line search alpha, max atom move = 1 7.32246e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91147 | 0.91147 | 0.91147 | 0.0 | 86.41 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 2.35 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 2.78 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.09 Other | | 0.08808 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94210 -507.74376 -507.74376 184.0305 -220.06433 -236.82681 1008.9826 -507.74376 0 94300 -507.74855 -507.74855 -3.8917699 11.254627 -12.175293 -10.754643 -507.74855 0 94400 -507.74859 -507.74859 0.8856311 1.0349468 0.7259349 0.89601156 -507.74859 0 94500 -507.74859 -507.74859 0.12318476 0.17610822 0.019593543 0.17385251 -507.74859 0 94600 -507.74859 -507.74859 0.0030632434 0.067498174 0.037773536 -0.09608198 -507.74859 0 94700 -507.74859 -507.74859 0.014059854 -0.01674455 0.009191579 0.049732532 -507.74859 0 94800 -507.74859 -507.74859 -0.00047326427 -0.00024458206 0.00012341753 -0.0012986283 -507.74859 0 94900 -507.74859 -507.74859 9.7812265e-07 1.134899e-06 -1.6964552e-06 3.4959242e-06 -507.74859 0 95000 -507.74859 -507.74859 -7.3570242e-08 -3.6250183e-08 -7.9357954e-08 -1.0510259e-07 -507.74859 0 95079 -507.74859 -507.74859 1.0153495e-08 3.7229661e-08 -2.5407162e-09 -4.2284594e-09 -507.74859 0 Loop time of 0.961419 on 1 procs for 869 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 = -507.743762013 -507.748586183 -507.748586183 Force two-norm initial, final = 0.886472 3.02312e-11 Force max component initial, final = 0.79626 2.93929e-11 Final line search alpha, max atom move = 1 2.93929e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81481 | 0.81481 | 0.81481 | 0.0 | 84.75 Neigh | 0.035413 | 0.035413 | 0.035413 | 0.0 | 3.68 Comm | 0.027779 | 0.027779 | 0.027779 | 0.0 | 2.89 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08234 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95079 -507.60965 -507.60965 242.66075 -296.81578 -162.09056 1186.8886 -507.60965 0 95100 -507.61584 -507.61584 31.171889 39.188969 21.299427 33.027272 -507.61584 0 95200 -507.61658 -507.61658 3.0938379 -0.91278325 1.9469217 8.2473753 -507.61658 0 95300 -507.61658 -507.61658 -0.42896085 -0.36894367 -0.57993544 -0.33800344 -507.61658 0 95400 -507.61658 -507.61658 0.0052729869 0.15020082 -0.55048002 0.41609817 -507.61658 0 95500 -507.61658 -507.61658 5.0189931e-05 8.9495855e-05 2.4609058e-06 5.8613031e-05 -507.61658 0 95600 -507.61658 -507.61658 6.5040081e-09 5.6921122e-08 8.5804472e-08 -1.2321357e-07 -507.61658 0 95700 -507.61658 -507.61658 -1.7365237e-09 -9.4864778e-09 -2.409324e-09 6.6862306e-09 -507.61658 0 95756 -507.61658 -507.61658 4.1443846e-09 1.0536784e-08 -1.8205205e-09 3.7168901e-09 -507.61658 0 Loop time of 0.746829 on 1 procs for 677 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 = -507.609648998 -507.61658415 -507.61658415 Force two-norm initial, final = 1.03247 9.73066e-12 Force max component initial, final = 0.93694 8.32259e-12 Final line search alpha, max atom move = 1 8.32259e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63171 | 0.63171 | 0.63171 | 0.0 | 84.59 Neigh | 0.030774 | 0.030774 | 0.030774 | 0.0 | 4.12 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.09 Other | | 0.06243 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95756 -507.48737 -507.48737 189.5067 -425.76136 -135.89891 1130.1804 -507.48737 0 95800 -507.49373 -507.49373 -6.4671231 -29.420903 -20.096619 30.116153 -507.49373 0 95900 -507.49399 -507.49399 13.178039 8.1226327 -3.4725794 34.884064 -507.49399 0 96000 -507.494 -507.494 0.98518394 -0.98056045 3.5341786 0.40193373 -507.494 0 96100 -507.494 -507.494 1.4526694 -1.6736505 3.6162636 2.4153952 -507.494 0 96200 -507.494 -507.494 -0.070398485 -0.070185642 0.28506529 -0.42607511 -507.494 0 96300 -507.494 -507.494 -0.0020961982 -0.0075057799 -0.00042217889 0.0016393641 -507.494 0 96400 -507.494 -507.494 0.00013065088 0.00011121257 0.00018205922 9.8680844e-05 -507.494 0 96500 -507.494 -507.494 1.7652056e-07 1.9044982e-07 1.2898911e-07 2.1012275e-07 -507.494 0 96578 -507.494 -507.494 5.8813151e-09 7.4109133e-09 8.3194702e-09 1.9135617e-09 -507.494 0 Loop time of 0.923858 on 1 procs for 822 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 = -507.487373162 -507.493997774 -507.493997774 Force two-norm initial, final = 1.01696 1.16443e-11 Force max component initial, final = 0.892558 6.5724e-12 Final line search alpha, max atom move = 1 6.5724e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7698 | 0.7698 | 0.7698 | 0.0 | 83.32 Neigh | 0.049847 | 0.049847 | 0.049847 | 0.0 | 5.40 Comm | 0.027111 | 0.027111 | 0.027111 | 0.0 | 2.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.07608 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 100 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 : 96578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96578 -507.37666 -507.37666 78.560826 -560.2661 -129.84526 925.79384 -507.37666 0 96600 -507.381 -507.381 -258.28906 -161.67206 -220.19522 -392.99991 -507.381 0 96700 -507.38154 -507.38154 -4.5588514 2.2327796 6.9145827 -22.823917 -507.38154 0 96800 -507.38155 -507.38155 -2.9342082 -5.589518 -2.5571617 -0.65594492 -507.38155 0 96900 -507.38155 -507.38155 -0.095338647 0.21462472 0.22369012 -0.72433078 -507.38155 0 97000 -507.38155 -507.38155 0.002465662 0.079735899 -0.082861836 0.010522924 -507.38155 0 97100 -507.38155 -507.38155 -0.00058087237 6.4962693e-05 -0.0017618087 -4.5771063e-05 -507.38155 0 97200 -507.38155 -507.38155 -2.4102849e-05 -1.3825508e-05 -2.2287203e-06 -5.6254318e-05 -507.38155 0 97300 -507.38155 -507.38155 -7.6709883e-09 -5.9678212e-09 1.1876853e-07 -1.3581367e-07 -507.38155 0 97347 -507.38155 -507.38155 2.0083249e-08 7.2510088e-09 1.985877e-08 3.313997e-08 -507.38155 0 Loop time of 0.865843 on 1 procs for 769 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 = -507.376655468 -507.381554773 -507.381554773 Force two-norm initial, final = 0.909813 4.07928e-11 Force max component initial, final = 0.731456 2.61818e-11 Final line search alpha, max atom move = 1 2.61818e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69108 | 0.69108 | 0.69108 | 0.0 | 79.82 Neigh | 0.07981 | 0.07981 | 0.07981 | 0.0 | 9.22 Comm | 0.026666 | 0.026666 | 0.026666 | 0.0 | 3.08 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06735 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 164 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 : 97347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97347 -507.27665 -507.27665 -8.3137496 -634.71795 -117.90122 727.67793 -507.27665 0 97400 -507.27994 -507.27994 -37.677778 -68.802668 -12.565588 -31.665077 -507.27994 0 97500 -507.28007 -507.28007 -1.9961328 -0.47059252 -1.148584 -4.3692218 -507.28007 0 97600 -507.28007 -507.28007 -5.2093576 -7.8221393 -6.7808527 -1.0250807 -507.28007 0 97700 -507.28007 -507.28007 -0.42107475 3.6999837 -4.7848176 -0.17839034 -507.28007 0 97800 -507.28007 -507.28007 -0.017828649 -0.023911305 0.011714045 -0.041288688 -507.28007 0 97900 -507.28007 -507.28007 -0.002427817 -0.0036714514 -0.0021114163 -0.0015005833 -507.28007 0 98000 -507.28007 -507.28007 -4.494874e-05 -3.2957311e-05 -7.4237655e-05 -2.7651255e-05 -507.28007 0 98030 -507.28007 -507.28007 -0.00014315898 -4.2395166e-05 -0.00031296998 -7.4111789e-05 -507.28007 0 Loop time of 0.745842 on 1 procs for 683 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 = -507.276651195 -507.280071363 -507.280071363 Force two-norm initial, final = 0.808253 2.60756e-07 Force max component initial, final = 0.575128 2.47393e-07 Final line search alpha, max atom move = 1 2.47393e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6312 | 0.6312 | 0.6312 | 0.0 | 84.63 Neigh | 0.030752 | 0.030752 | 0.030752 | 0.0 | 4.12 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 2.87 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06169 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98030 -507.18917 -507.18917 -66.67635 -642.04506 -111.11321 553.12922 -507.18917 0 98100 -507.19137 -507.19137 -3.5297248 10.402646 -16.542829 -4.448991 -507.19137 0 98200 -507.19142 -507.19142 0.19335688 0.47292561 0.15041613 -0.043271088 -507.19142 0 98300 -507.19142 -507.19142 0.28492214 -0.0036365578 -0.12121696 0.97961992 -507.19142 0 98400 -507.19142 -507.19142 -0.055941526 0.15746775 -0.13235915 -0.19293318 -507.19142 0 98500 -507.19142 -507.19142 0.029206586 0.029468876 0.02804389 0.030106993 -507.19142 0 98600 -507.19142 -507.19142 0.0019386025 0.0032252661 0.0035990458 -0.0010085043 -507.19142 0 98700 -507.19142 -507.19142 -2.1896755e-06 3.040107e-05 -1.2669629e-05 -2.4300467e-05 -507.19142 0 98800 -507.19142 -507.19142 -3.9032519e-07 -3.1190723e-07 -1.0215715e-07 -7.5691118e-07 -507.19142 0 98900 -507.19142 -507.19142 6.3866197e-09 -2.6694793e-08 1.4057403e-08 3.1797249e-08 -507.19142 0 98933 -507.19142 -507.19142 1.0331654e-09 1.9952471e-09 -2.2366007e-09 3.3408498e-09 -507.19142 0 Loop time of 1.05812 on 1 procs for 903 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 = -507.1891658 -507.191422186 -507.191422186 Force two-norm initial, final = 0.706217 4.4711e-12 Force max component initial, final = 0.507588 2.64105e-12 Final line search alpha, max atom move = 1 2.64105e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90056 | 0.90056 | 0.90056 | 0.0 | 85.11 Neigh | 0.0331 | 0.0331 | 0.0331 | 0.0 | 3.13 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 2.91 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.09248 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98933 -507.11643 -507.11643 -88.086698 -565.94268 -110.27756 411.96015 -507.11643 0 99000 -507.11781 -507.11781 -8.1030788 -23.17313 -20.200032 19.063925 -507.11781 0 99100 -507.11783 -507.11783 -1.4288534 -0.61703088 -2.3915701 -1.2779593 -507.11783 0 99200 -507.11783 -507.11783 -0.012109413 -0.005505467 -0.019875084 -0.01094769 -507.11783 0 99300 -507.11783 -507.11783 2.1615487e-05 1.3772907e-05 2.2579458e-05 2.8494095e-05 -507.11783 0 99400 -507.11783 -507.11783 -8.1226547e-08 -1.383574e-07 -4.2546864e-08 -6.2775378e-08 -507.11783 0 99500 -507.11783 -507.11783 -6.0630356e-10 -1.2991224e-10 -2.0912082e-09 4.0220975e-10 -507.11783 0 99600 -507.11783 -507.11783 2.1598058e-09 7.7486228e-10 1.9271034e-09 3.7774516e-09 -507.11783 0 99601 -507.11783 -507.11783 -1.7471636e-09 -2.4807349e-09 -1.7457077e-09 -1.0150483e-09 -507.11783 0 Loop time of 0.730149 on 1 procs for 668 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 = -507.116430742 -507.117832388 -507.117832388 Force two-norm initial, final = 0.583777 3.05397e-12 Force max component initial, final = 0.447516 1.96224e-12 Final line search alpha, max atom move = 1 1.96224e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61737 | 0.61737 | 0.61737 | 0.0 | 84.55 Neigh | 0.030036 | 0.030036 | 0.030036 | 0.0 | 4.11 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.92 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06061 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99601 -507.06051 -507.06051 -71.915426 -411.45946 -108.17651 303.88969 -507.06051 0 99700 -507.06131 -507.06131 1.8212151 2.2466619 1.1318824 2.0851008 -507.06131 0 99800 -507.06132 -507.06132 -0.015176461 0.071850039 0.080564723 -0.19794414 -507.06132 0 99900 -507.06132 -507.06132 0.023278402 0.057861511 0.061926116 -0.04995242 -507.06132 0 100000 -507.06132 -507.06132 -0.00067372892 -0.033527564 0.031298755 0.00020762177 -507.06132 0 100100 -507.06132 -507.06132 -9.4033144e-06 -1.5009905e-05 -1.3674808e-05 4.7477045e-07 -507.06132 0 100184 -507.06132 -507.06132 -3.3578284e-08 -8.5438095e-09 -4.7657984e-08 -4.4533059e-08 -507.06132 0 Loop time of 0.650402 on 1 procs for 583 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 = -507.060507792 -507.061316504 -507.061316504 Force two-norm initial, final = 0.432037 6.85357e-11 Force max component initial, final = 0.32541 3.76934e-11 Final line search alpha, max atom move = 1 3.76934e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54721 | 0.54721 | 0.54721 | 0.0 | 84.13 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 4.35 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.01 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05464 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100184 -507.02282 -507.02282 -28.014522 -215.16498 -89.313216 220.43463 -507.02282 0 100200 -507.02315 -507.02315 81.515295 147.11899 18.358058 79.068842 -507.02315 0 100300 -507.02323 -507.02323 -0.18043709 0.058096436 -0.59060695 -0.0088007402 -507.02323 0 100400 -507.02323 -507.02323 0.73420367 0.63377037 1.2159381 0.3529025 -507.02323 0 100500 -507.02323 -507.02323 0.008423296 -0.001796831 0.014085121 0.012981598 -507.02323 0 100600 -507.02323 -507.02323 5.3500109e-08 8.2131859e-06 -5.8195582e-06 -2.2331273e-06 -507.02323 0 100700 -507.02323 -507.02323 -3.1322277e-08 -3.3837796e-08 -3.6995755e-08 -2.313328e-08 -507.02323 0 100800 -507.02323 -507.02323 -1.7442493e-08 9.3819836e-09 -2.5101446e-08 -3.6608017e-08 -507.02323 0 100872 -507.02323 -507.02323 2.270002e-09 1.2222563e-08 3.130306e-09 -8.5428629e-09 -507.02323 0 Loop time of 0.72872 on 1 procs for 688 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 = -507.02281978 -507.023232658 -507.023232658 Force two-norm initial, final = 0.268876 1.85044e-11 Force max component initial, final = 0.174356 9.66902e-12 Final line search alpha, max atom move = 1 9.66902e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61713 | 0.61713 | 0.61713 | 0.0 | 84.69 Neigh | 0.028629 | 0.028629 | 0.028629 | 0.0 | 3.93 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.0612 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100872 -507.00346 -507.00346 1.2499145 -63.34583 -63.201929 130.2975 -507.00346 0 100900 -507.00358 -507.00358 2.3670312 3.1328936 -0.34983142 4.3180313 -507.00358 0 101000 -507.00359 -507.00359 -0.10667926 0.83982933 -2.3207589 1.1608918 -507.00359 0 101100 -507.00359 -507.00359 1.107466 1.4486596 1.3846153 0.4891232 -507.00359 0 101200 -507.00359 -507.00359 -0.20260221 -0.16743308 -0.21307635 -0.22729721 -507.00359 0 101300 -507.00359 -507.00359 0.00042826791 0.0041671055 -0.00030890237 -0.0025733994 -507.00359 0 101400 -507.00359 -507.00359 0.00010192425 -0.00018816218 0.00010733838 0.00038659656 -507.00359 0 101500 -507.00359 -507.00359 5.9881912e-06 8.9220801e-06 9.2122828e-06 -1.6978938e-07 -507.00359 0 101600 -507.00359 -507.00359 -1.1324428e-07 -2.2237142e-07 -1.3070851e-07 1.3347101e-08 -507.00359 0 101700 -507.00359 -507.00359 -1.1371802e-08 -1.782252e-08 -1.1445895e-10 -1.6178428e-08 -507.00359 0 101786 -507.00359 -507.00359 2.7371014e-09 3.041712e-09 2.7620088e-09 2.4075833e-09 -507.00359 0 Loop time of 0.972436 on 1 procs for 914 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 = -507.003459883 -507.003594536 -507.003594536 Force two-norm initial, final = 0.134752 4.55777e-12 Force max component initial, final = 0.103072 2.40632e-12 Final line search alpha, max atom move = 1 2.40632e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84325 | 0.84325 | 0.84325 | 0.0 | 86.72 Neigh | 0.014589 | 0.014589 | 0.014589 | 0.0 | 1.50 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.83 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.10 Other | | 0.08597 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101786 -507.00113 -507.00113 3.118382 35.238672 -46.876693 20.993167 -507.00113 0 101800 -507.00113 -507.00113 -0.81628889 -0.68087229 0.096212457 -1.8642068 -507.00113 0 101900 -507.00113 -507.00113 -0.25180653 -0.62008135 0.5073922 -0.64273045 -507.00113 0 102000 -507.00113 -507.00113 0.014652711 0.020644642 0.0021718499 0.021141642 -507.00113 0 102100 -507.00113 -507.00113 -0.00044236786 -0.00055729327 -0.00020613615 -0.00056367415 -507.00113 0 102200 -507.00113 -507.00113 1.2970957e-08 -1.6318616e-06 -9.9179776e-07 2.6625722e-06 -507.00113 0 102300 -507.00113 -507.00113 -4.7419341e-09 -1.8033139e-08 -2.531893e-09 6.3392301e-09 -507.00113 0 102400 -507.00113 -507.00113 -2.6690306e-09 -4.9038943e-09 5.4861856e-09 -8.5893829e-09 -507.00113 0 102470 -507.00113 -507.00113 -3.956204e-09 1.2741393e-08 -1.1532007e-09 -2.3456805e-08 -507.00113 0 Loop time of 0.690595 on 1 procs for 684 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 = -507.001127244 -507.001134461 -507.001134461 Force two-norm initial, final = 0.0507163 2.13578e-11 Force max component initial, final = 0.0370845 1.85569e-11 Final line search alpha, max atom move = 1 1.85569e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6074 | 0.6074 | 0.6074 | 0.0 | 87.95 Neigh | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.37 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 2.74 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.06088 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102470 -507.01602 -507.01602 -0.54249313 130.77793 -32.223299 -100.18211 -507.01602 0 102500 -507.0161 -507.0161 3.4511493 11.227068 -3.9052635 3.0316436 -507.0161 0 102600 -507.0161 -507.0161 0.51621774 0.36046345 -1.726402 2.9145917 -507.0161 0 102700 -507.0161 -507.0161 -1.8951194 -2.4154262 -1.2182228 -2.0517092 -507.0161 0 102800 -507.0161 -507.0161 1.1500161 1.9024214 1.0229743 0.52465256 -507.0161 0 102900 -507.0161 -507.0161 -0.022532964 -0.0041594582 0.088313943 -0.15175338 -507.0161 0 103000 -507.0161 -507.0161 -0.0049482333 -0.012613938 0.00322251 -0.0054532717 -507.0161 0 103100 -507.0161 -507.0161 -3.6141441e-05 -0.00010163723 -0.0002233494 0.0002165623 -507.0161 0 103152 -507.0161 -507.0161 -5.3939959e-06 -1.9827507e-05 -1.52312e-05 1.8876719e-05 -507.0161 0 Loop time of 0.704366 on 1 procs for 682 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 = -507.016018171 -507.016103641 -507.016103641 Force two-norm initial, final = 0.138389 3.88479e-08 Force max component initial, final = 0.103461 1.56844e-08 Final line search alpha, max atom move = 1 1.56844e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61579 | 0.61579 | 0.61579 | 0.0 | 87.43 Neigh | 0.0068645 | 0.0068645 | 0.0068645 | 0.0 | 0.97 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 2.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.10 Other | | 0.06158 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103152 -507.05047 -507.05047 0.48258858 233.83056 -1.774531 -230.60827 -507.05047 0 103200 -507.05083 -507.05083 -16.210589 -24.081077 12.327334 -36.878024 -507.05083 0 103300 -507.05084 -507.05084 0.27085577 -1.2456275 -0.53205979 2.5902546 -507.05084 0 103400 -507.05084 -507.05084 -1.1234525 -0.53501477 -2.0019352 -0.83340739 -507.05084 0 103500 -507.05084 -507.05084 0.40423598 0.65038529 0.12613346 0.43618919 -507.05084 0 103600 -507.05084 -507.05084 -0.00081157798 -0.0010557698 -0.00043890716 -0.00094005695 -507.05084 0 103700 -507.05084 -507.05084 -2.7009132e-06 -0.0001107954 7.767795e-05 2.5014712e-05 -507.05084 0 103800 -507.05084 -507.05084 -1.5819831e-08 -3.5639278e-07 -4.7928258e-08 3.5686154e-07 -507.05084 0 103900 -507.05084 -507.05084 1.1889921e-08 8.8601147e-09 1.6614433e-08 1.0195216e-08 -507.05084 0 103955 -507.05084 -507.05084 1.2644381e-09 6.4741441e-09 6.0515386e-10 -3.2859837e-09 -507.05084 0 Loop time of 0.829719 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.050468498 -507.050841791 -507.050841791 Force two-norm initial, final = 0.271809 8.52634e-12 Force max component initial, final = 0.184977 5.12062e-12 Final line search alpha, max atom move = 1 5.12062e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 86.47 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.05 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 2.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.07104 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103955 -507.10591 -507.10591 21.65008 389.71518 29.098067 -353.863 -507.10591 0 104000 -507.10668 -507.10668 -56.224007 -16.772439 -70.959952 -80.939629 -507.10668 0 104100 -507.10672 -507.10672 2.1730505 5.8955621 3.2406275 -2.6170382 -507.10672 0 104200 -507.10673 -507.10673 -2.6294011 -3.4142914 -1.2723411 -3.2015707 -507.10673 0 104300 -507.10673 -507.10673 0.85587238 1.7109699 1.2068828 -0.35023564 -507.10673 0 104400 -507.10673 -507.10673 0.041607422 -0.75575981 0.12135588 0.75922619 -507.10673 0 104500 -507.10673 -507.10673 -0.0046213725 -0.005504858 -0.0057695479 -0.0025897116 -507.10673 0 104600 -507.10673 -507.10673 -0.00065763439 0.0017146058 -0.0014262392 -0.0022612698 -507.10673 0 104700 -507.10673 -507.10673 -3.8174821e-06 -3.9328101e-06 -3.7190922e-06 -3.800544e-06 -507.10673 0 104800 -507.10673 -507.10673 3.0747431e-08 -2.9290867e-08 9.2454993e-08 2.9078168e-08 -507.10673 0 104823 -507.10673 -507.10673 -3.8323901e-09 -1.9522532e-09 -5.3790786e-09 -4.1658385e-09 -507.10673 0 Loop time of 0.923568 on 1 procs for 868 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 = -507.105910803 -507.106726927 -507.106726927 Force two-norm initial, final = 0.433182 7.451e-12 Force max component initial, final = 0.308256 4.2544e-12 Final line search alpha, max atom move = 1 4.2544e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79811 | 0.79811 | 0.79811 | 0.0 | 86.42 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 2.00 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 2.79 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08012 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104823 -507.18185 -507.18185 31.281318 529.49052 45.173452 -480.82002 -507.18185 0 104900 -507.18326 -507.18326 -5.3948805 46.209272 -29.819357 -32.574557 -507.18326 0 105000 -507.18328 -507.18328 0.93745126 1.1658995 1.1665679 0.47988633 -507.18328 0 105100 -507.18329 -507.18329 -0.38992044 -0.15671073 -0.40641899 -0.60663159 -507.18329 0 105200 -507.18329 -507.18329 -0.0035373905 0.020381558 0.0085900069 -0.039583737 -507.18329 0 105300 -507.18329 -507.18329 6.3717345e-06 1.7621818e-05 1.7623981e-07 1.3171461e-06 -507.18329 0 105400 -507.18329 -507.18329 2.9490199e-08 -2.1443933e-08 1.8425314e-08 9.1489215e-08 -507.18329 0 105476 -507.18329 -507.18329 9.8535915e-09 4.2031848e-09 1.4327152e-08 1.1030437e-08 -507.18329 0 Loop time of 0.712613 on 1 procs for 653 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 = -507.181853824 -507.183285091 -507.183285091 Force two-norm initial, final = 0.587566 1.53752e-11 Force max component initial, final = 0.418749 1.13297e-11 Final line search alpha, max atom move = 1 1.13297e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59415 | 0.59415 | 0.59415 | 0.0 | 83.38 Neigh | 0.036867 | 0.036867 | 0.036867 | 0.0 | 5.17 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.95 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05976 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105476 -507.27668 -507.27668 17.875923 616.83629 51.492686 -614.70121 -507.27668 0 105500 -507.27874 -507.27874 -73.132959 -64.355523 -89.362613 -65.68074 -507.27874 0 105600 -507.27892 -507.27892 -0.69653851 -0.68248084 1.5493624 -2.9564971 -507.27892 0 105700 -507.27892 -507.27892 -0.26928152 1.1326252 -0.25048226 -1.6899875 -507.27892 0 105800 -507.27892 -507.27892 0.65457223 1.2365006 0.044430005 0.68278612 -507.27892 0 105900 -507.27892 -507.27892 0.043355173 -0.39855723 0.50154462 0.027078131 -507.27892 0 106000 -507.27892 -507.27892 0.0026061492 0.003828612 0.0053700608 -0.0013802252 -507.27892 0 106100 -507.27892 -507.27892 1.1447953e-05 1.8627155e-05 2.0892175e-05 -5.1754717e-06 -507.27892 0 106133 -507.27892 -507.27892 -2.8168439e-05 -8.47639e-05 -2.4845645e-05 2.5104226e-05 -507.27892 0 Loop time of 0.686666 on 1 procs for 657 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 = -507.276677942 -507.278924117 -507.278924117 Force two-norm initial, final = 0.716604 7.32491e-08 Force max component initial, final = 0.487734 6.69963e-08 Final line search alpha, max atom move = 1 6.69963e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57949 | 0.57949 | 0.57949 | 0.0 | 84.39 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 4.11 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 2.98 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.05766 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106133 -507.38823 -507.38823 -25.932929 636.87573 59.31697 -773.99149 -507.38823 0 106200 -507.39148 -507.39148 9.5889097 -10.101547 -4.408334 43.27661 -507.39148 0 106300 -507.39157 -507.39157 -3.6976732 -7.0489255 -2.1756059 -1.8684883 -507.39157 0 106400 -507.39157 -507.39157 3.3235867 7.3852732 5.2098916 -2.6244048 -507.39157 0 106500 -507.39157 -507.39157 0.35854734 0.36639664 0.31348295 0.39576243 -507.39157 0 106600 -507.39157 -507.39157 0.00074835701 -0.0077791879 0.0036519252 0.0063723337 -507.39157 0 106700 -507.39157 -507.39157 0.00021125643 -0.0011881365 0.0010511526 0.00077075322 -507.39157 0 106800 -507.39157 -507.39157 8.5139043e-06 1.3875462e-06 7.6943827e-06 1.6459784e-05 -507.39157 0 106900 -507.39157 -507.39157 -1.1575869e-08 -3.5359592e-08 6.4954023e-09 -5.8634161e-09 -507.39157 0 107000 -507.39157 -507.39157 -1.8978205e-09 -8.6354206e-09 -5.8624503e-09 8.8044095e-09 -507.39157 0 107100 -507.39157 -507.39157 2.4598041e-09 -1.4461305e-08 4.7176751e-09 1.7123042e-08 -507.39157 0 107200 -507.39157 -507.39157 -3.0785455e-09 -1.3120634e-08 5.1482532e-09 -1.2632558e-09 -507.39157 0 107224 -507.39157 -507.39157 1.6788423e-09 -1.1411842e-09 5.2837617e-09 8.9394943e-10 -507.39157 0 Loop time of 1.19563 on 1 procs for 1091 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 = -507.388228461 -507.391572088 -507.391572088 Force two-norm initial, final = 0.827939 4.79924e-12 Force max component initial, final = 0.61186 4.17633e-12 Final line search alpha, max atom move = 1 4.17633e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 84.42 Neigh | 0.048938 | 0.048938 | 0.048938 | 0.0 | 4.09 Comm | 0.034734 | 0.034734 | 0.034734 | 0.0 | 2.91 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.10 Other | | 0.1012 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107224 -507.51468 -507.51468 -114.1171 585.94516 67.633563 -995.93001 -507.51468 0 107300 -507.51959 -507.51959 -57.847563 -90.475027 -20.900907 -62.166755 -507.51959 0 107400 -507.51963 -507.51963 6.5968332 -2.095981 5.8694656 16.017015 -507.51963 0 107500 -507.51963 -507.51963 -0.035316446 -3.2670287 2.0844636 1.0766157 -507.51963 0 107600 -507.51963 -507.51963 -0.26261468 -0.45666989 -1.5653541 1.23418 -507.51963 0 107700 -507.51963 -507.51963 -0.016967112 0.062598215 -0.07670636 -0.036793192 -507.51963 0 107800 -507.51963 -507.51963 -0.078567722 -0.13103671 -0.027269066 -0.077397387 -507.51963 0 107900 -507.51963 -507.51963 -0.09705919 -0.22529439 -0.10101024 0.035127057 -507.51963 0 108000 -507.51963 -507.51963 0.0099258873 0.011533061 0.011993142 0.0062514586 -507.51963 0 108100 -507.51963 -507.51963 2.1984356e-08 -6.2641668e-09 -2.8808502e-07 3.6030225e-07 -507.51963 0 108200 -507.51963 -507.51963 2.3600313e-08 5.1409202e-09 3.2840419e-08 3.2819599e-08 -507.51963 0 108300 -507.51963 -507.51963 5.8094631e-10 1.951534e-09 1.5705111e-09 -1.7792062e-09 -507.51963 0 108325 -507.51963 -507.51963 -1.7207082e-09 -1.9415123e-09 -3.1944518e-09 -2.616047e-11 -507.51963 0 Loop time of 1.14994 on 1 procs for 1101 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 = -507.514684577 -507.519631146 -507.519631146 Force two-norm initial, final = 0.956574 3.238e-12 Force max component initial, final = 0.787096 2.52401e-12 Final line search alpha, max atom move = 1 2.52401e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99221 | 0.99221 | 0.99221 | 0.0 | 86.28 Neigh | 0.024159 | 0.024159 | 0.024159 | 0.0 | 2.10 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 2.87 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.09 Other | | 0.09927 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 52 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 : 108325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108325 -507.65565 -507.65565 -226.53721 485.22699 70.895113 -1235.7337 -507.65565 0 108400 -507.66219 -507.66219 59.912661 110.7377 56.8005 12.199787 -507.66219 0 108500 -507.66245 -507.66245 -0.67724658 5.2372557 -13.886485 6.6174891 -507.66245 0 108600 -507.66245 -507.66245 -0.3687942 -0.35644429 -0.40987015 -0.34006815 -507.66245 0 108700 -507.66245 -507.66245 -0.22681825 -0.26423406 -0.50443033 0.088209637 -507.66245 0 108800 -507.66245 -507.66245 -0.042865357 -0.040939453 -0.083320392 -0.0043362272 -507.66245 0 108900 -507.66245 -507.66245 -0.00069116806 -0.0042645442 0.0021745463 1.6493651e-05 -507.66245 0 109000 -507.66245 -507.66245 1.8951277e-06 -1.6244173e-05 5.8176414e-06 1.6111914e-05 -507.66245 0 109100 -507.66245 -507.66245 -6.7936103e-07 -1.2944112e-06 -1.9569608e-08 -7.2410224e-07 -507.66245 0 109200 -507.66245 -507.66245 7.0238059e-09 7.0227555e-09 8.0345957e-09 6.0140665e-09 -507.66245 0 109248 -507.66245 -507.66245 -7.8393118e-11 -6.0469337e-10 4.4019624e-10 -7.0682227e-11 -507.66245 0 Loop time of 1.02005 on 1 procs for 923 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 = -507.655652669 -507.662454254 -507.662454254 Force two-norm initial, final = 1.09894 1.76025e-12 Force max component initial, final = 0.976279 4.77456e-13 Final line search alpha, max atom move = 1 4.77456e-13 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84036 | 0.84036 | 0.84036 | 0.0 | 82.38 Neigh | 0.063279 | 0.063279 | 0.063279 | 0.0 | 6.20 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 3.02 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.09 Other | | 0.0845 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109248 -507.81104 -507.81104 -324.41101 351.02771 61.207541 -1385.4683 -507.81104 0 109300 -507.81857 -507.81857 55.853344 -3.9914444 47.162991 124.38849 -507.81857 0 109400 -507.81876 -507.81876 -10.400827 -1.3415157 -5.2111931 -24.649772 -507.81876 0 109500 -507.81877 -507.81877 -6.2611394 -8.8993897 -8.2125976 -1.671431 -507.81877 0 109600 -507.81877 -507.81877 -0.17284297 4.9079665 -3.1563472 -2.2701481 -507.81877 0 109700 -507.81877 -507.81877 -0.74757845 -0.14464597 -1.079116 -1.0189734 -507.81877 0 109800 -507.81877 -507.81877 -0.0022934266 0.015188298 -0.00081152658 -0.021257051 -507.81877 0 109900 -507.81877 -507.81877 -2.8047526e-06 1.1816686e-05 2.1642083e-07 -2.0447364e-05 -507.81877 0 110000 -507.81877 -507.81877 -6.1587951e-07 4.9588279e-07 -1.9721185e-06 -3.7140283e-07 -507.81877 0 110100 -507.81877 -507.81877 -5.2641532e-08 -7.4107982e-08 -5.6192988e-08 -2.7623626e-08 -507.81877 0 110198 -507.81877 -507.81877 -3.2708322e-10 1.8111568e-09 -1.8507164e-09 -9.4169012e-10 -507.81877 0 Loop time of 1.12004 on 1 procs for 950 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 = -507.811037523 -507.818771963 -507.818771963 Force two-norm initial, final = 1.1838 3.616e-12 Force max component initial, final = 1.09413 1.461e-12 Final line search alpha, max atom move = 1 1.461e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86611 | 0.86611 | 0.86611 | 0.0 | 77.33 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 11.49 Comm | 0.036535 | 0.036535 | 0.036535 | 0.0 | 3.26 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.08755 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 260 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110198 -507.97466 -507.97466 -310.08288 257.62559 99.468923 -1287.3431 -507.97466 0 110200 -507.97502 -507.97502 -191.50279 -304.93827 -296.24788 26.677786 -507.97502 0 110300 -507.98039 -507.98039 -60.431101 4.4132604 -88.904928 -96.801634 -507.98039 0 110400 -507.9805 -507.9805 -19.951848 -38.799933 -17.547885 -3.5077273 -507.9805 0 110500 -507.98051 -507.98051 3.7871609 5.5646065 7.0867372 -1.2898609 -507.98051 0 110600 -507.98052 -507.98052 -0.85786569 1.0414428 -3.6014377 -0.01360221 -507.98052 0 110700 -507.98052 -507.98052 0.071132982 1.2796849 0.5097237 -1.5760097 -507.98052 0 110784 -507.98052 -507.98052 -0.020597078 -0.18336611 0.017173269 0.1044016 -507.98052 0 Loop time of 0.739451 on 1 procs for 586 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 = -507.974663164 -507.980516516 -507.980516516 Force two-norm initial, final = 1.08917 0.00023165 Force max component initial, final = 1.01623 0.000144688 Final line search alpha, max atom move = 1 0.000144688 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 72.82 Neigh | 0.1193 | 0.1193 | 0.1193 | 0.0 | 16.13 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.05534 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 242 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110784 -508.13102 -508.13102 -266.7847 127.56863 179.80652 -1107.7293 -508.13102 0 110800 -508.13404 -508.13404 78.63722 143.84779 206.39791 -114.33403 -508.13404 0 110900 -508.13474 -508.13474 -8.9461391 -11.663782 -11.315055 -3.8595809 -508.13474 0 111000 -508.13474 -508.13474 -1.5144525 -0.038781514 -0.67231587 -3.8322601 -508.13474 0 111100 -508.13474 -508.13474 2.0934277 1.0934188 3.4827384 1.7041258 -508.13474 0 111200 -508.13474 -508.13474 -0.041602151 -0.024559307 -0.076289611 -0.023957534 -508.13474 0 111300 -508.13474 -508.13474 -0.020074305 -0.12596821 0.044411263 0.021334029 -508.13474 0 111400 -508.13474 -508.13474 -0.0015110101 0.0048589745 0.0022916148 -0.01168362 -508.13474 0 111500 -508.13474 -508.13474 -0.00035079979 -0.00035753174 0.0025403976 -0.0032352652 -508.13474 0 111600 -508.13474 -508.13474 -1.1966071e-07 -3.6610983e-07 -3.536042e-07 3.6073191e-07 -508.13474 0 111674 -508.13474 -508.13474 4.0556178e-09 6.2768166e-09 3.0148031e-09 2.8752337e-09 -508.13474 0 Loop time of 0.970367 on 1 procs for 890 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 = -508.131024813 -508.134744348 -508.134744348 Force two-norm initial, final = 0.93094 6.91915e-12 Force max component initial, final = 0.874193 4.95217e-12 Final line search alpha, max atom move = 1 4.95217e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8048 | 0.8048 | 0.8048 | 0.0 | 82.94 Neigh | 0.054647 | 0.054647 | 0.054647 | 0.0 | 5.63 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 2.98 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08087 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111674 -508.26784 -508.26784 -255.1063 -90.774788 279.12939 -953.67351 -508.26784 0 111700 -508.26995 -508.26995 -60.454876 -79.813204 24.782695 -126.33412 -508.26995 0 111800 -508.2702 -508.2702 2.2121506 -26.981569 28.564535 5.053486 -508.2702 0 111900 -508.27022 -508.27022 -2.3378643 0.41747272 -1.5008308 -5.9302346 -508.27022 0 112000 -508.27022 -508.27022 1.629838 0.3157313 1.1808771 3.3929055 -508.27022 0 112100 -508.27022 -508.27022 0.17188947 0.46052962 0.31775493 -0.26261615 -508.27022 0 112200 -508.27022 -508.27022 0.0050843727 -0.0078719534 0.0064368058 0.016688266 -508.27022 0 112300 -508.27022 -508.27022 -0.044663099 -0.069502661 -0.045187366 -0.01929927 -508.27022 0 112400 -508.27022 -508.27022 -0.00051110076 0.0015228773 0.0026605489 -0.0057167285 -508.27022 0 112500 -508.27022 -508.27022 5.2415299e-08 8.5901719e-08 5.4480904e-08 1.6863274e-08 -508.27022 0 112528 -508.27022 -508.27022 -7.6109524e-09 -3.0812558e-09 -9.6743803e-09 -1.0077221e-08 -508.27022 0 Loop time of 0.93034 on 1 procs for 854 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 = -508.267837906 -508.27021654 -508.27021654 Force two-norm initial, final = 0.81527 1.19962e-11 Force max component initial, final = 0.752476 7.95239e-12 Final line search alpha, max atom move = 1 7.95239e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7651 | 0.7651 | 0.7651 | 0.0 | 82.24 Neigh | 0.05899 | 0.05899 | 0.05899 | 0.0 | 6.34 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 3.12 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.07617 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112528 -508.37852 -508.37852 -289.70934 -370.56162 343.56992 -842.13633 -508.37852 0 112600 -508.38025 -508.38025 8.3469071 4.1484412 8.3979934 12.494287 -508.38025 0 112700 -508.38027 -508.38027 0.50030833 -1.1400067 3.1868872 -0.54595548 -508.38027 0 112800 -508.38027 -508.38027 0.035987266 0.19151358 -0.25135102 0.16779923 -508.38027 0 112900 -508.38027 -508.38027 0.0038473566 0.021861861 -0.0013965652 -0.0089232258 -508.38027 0 113000 -508.38027 -508.38027 -0.00066316663 -0.00062672818 -0.00061348124 -0.00074929047 -508.38027 0 113100 -508.38027 -508.38027 -7.4135419e-07 5.8789472e-07 1.1366547e-06 -3.948612e-06 -508.38027 0 113200 -508.38027 -508.38027 -4.1069746e-09 6.9368818e-09 -1.3304372e-08 -5.9534338e-09 -508.38027 0 113229 -508.38027 -508.38027 5.7329581e-09 8.8184392e-09 -3.2109131e-10 8.7015265e-09 -508.38027 0 Loop time of 0.770196 on 1 procs for 701 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 = -508.378519869 -508.380271217 -508.380271217 Force two-norm initial, final = 0.793911 1.14918e-11 Force max component initial, final = 0.664369 6.95673e-12 Final line search alpha, max atom move = 1 6.95673e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65195 | 0.65195 | 0.65195 | 0.0 | 84.65 Neigh | 0.02824 | 0.02824 | 0.02824 | 0.0 | 3.67 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 2.89 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06687 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113229 -508.45975 -508.45975 -281.60604 -566.77378 390.04648 -668.09082 -508.45975 0 113300 -508.46089 -508.46089 12.486441 23.761249 10.900936 2.7971392 -508.46089 0 113400 -508.46091 -508.46091 -0.7092725 -1.9785162 -3.1422028 2.9929015 -508.46091 0 113500 -508.46091 -508.46091 -1.7964455 -2.6218186 -1.9201306 -0.84738729 -508.46091 0 113600 -508.46091 -508.46091 0.63772835 0.82800817 0.50148635 0.58369054 -508.46091 0 113700 -508.46091 -508.46091 -0.0001477903 0.001184618 0.00025315792 -0.0018811468 -508.46091 0 113800 -508.46091 -508.46091 -9.7848472e-05 -0.00043326456 -9.670397e-05 0.00023642312 -508.46091 0 113900 -508.46091 -508.46091 1.5024621e-05 4.1808637e-05 1.0350743e-05 -7.085518e-06 -508.46091 0 114000 -508.46091 -508.46091 5.5179597e-08 6.7394677e-08 4.139072e-08 5.6753393e-08 -508.46091 0 114042 -508.46091 -508.46091 9.0374227e-09 7.7043835e-09 5.2545199e-09 1.4153365e-08 -508.46091 0 Loop time of 0.887211 on 1 procs for 813 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 = -508.459752089 -508.460906791 -508.460906791 Force two-norm initial, final = 0.767954 1.89662e-11 Force max component initial, final = 0.526976 1.11643e-11 Final line search alpha, max atom move = 1 1.11643e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73543 | 0.73543 | 0.73543 | 0.0 | 82.89 Neigh | 0.050939 | 0.050939 | 0.050939 | 0.0 | 5.74 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.99 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.07318 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114042 -508.50848 -508.50848 -191.82382 -620.46392 439.03116 -394.0387 -508.50848 0 114100 -508.50897 -508.50897 -3.1554231 -46.530748 10.389796 26.674683 -508.50897 0 114200 -508.50897 -508.50897 -0.099399629 0.039075184 -0.34468453 0.0074104625 -508.50897 0 114300 -508.50897 -508.50897 -0.09261677 -0.24041428 -0.030042606 -0.0073934278 -508.50897 0 114400 -508.50897 -508.50897 0.057296646 0.064786777 0.054312538 0.052790624 -508.50897 0 114500 -508.50897 -508.50897 0.00049744397 0.00076082679 0.00032550939 0.00040599572 -508.50897 0 114600 -508.50897 -508.50897 4.215575e-07 -4.5050993e-06 2.5763772e-05 -1.9994001e-05 -508.50897 0 114700 -508.50897 -508.50897 3.7191539e-09 9.6477173e-09 -4.424174e-09 5.9339184e-09 -508.50897 0 114800 -508.50897 -508.50897 -3.1395007e-09 -3.3501386e-09 1.0375054e-09 -7.1058689e-09 -508.50897 0 114845 -508.50897 -508.50897 1.1247384e-09 1.1476254e-09 -2.0174204e-09 4.2440101e-09 -508.50897 0 Loop time of 0.805803 on 1 procs for 803 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 = -508.508475558 -508.508974644 -508.508974644 Force two-norm initial, final = 0.679619 4.02581e-12 Force max component initial, final = 0.489332 3.34708e-12 Final line search alpha, max atom move = 1 3.34708e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69762 | 0.69762 | 0.69762 | 0.0 | 86.58 Neigh | 0.013586 | 0.013586 | 0.013586 | 0.0 | 1.69 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 2.90 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07021 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114845 -508.523 -508.523 -44.512997 -554.04507 494.63954 -74.133466 -508.523 0 114900 -508.52315 -508.52315 -5.8149271 -3.2109251 -9.9152296 -4.3186265 -508.52315 0 115000 -508.52315 -508.52315 -1.3935583 -2.1656139 -2.4476683 0.43260743 -508.52315 0 115100 -508.52315 -508.52315 0.31594093 0.19768845 0.23854813 0.51158622 -508.52315 0 115200 -508.52315 -508.52315 0.14195594 0.12706012 0.14535138 0.15345632 -508.52315 0 115300 -508.52315 -508.52315 0.001294179 0.0036432702 5.2034979e-06 0.00023406333 -508.52315 0 115400 -508.52315 -508.52315 3.0995422e-06 5.8204513e-06 6.5627398e-06 -3.0845644e-06 -508.52315 0 115500 -508.52315 -508.52315 -1.7705001e-08 -1.883016e-08 -1.3408746e-08 -2.0876097e-08 -508.52315 0 115541 -508.52315 -508.52315 5.1721783e-10 -2.8030703e-09 1.7750796e-09 2.5796442e-09 -508.52315 0 Loop time of 0.700948 on 1 procs for 696 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 = -508.52300261 -508.52315051 -508.52315051 Force two-norm initial, final = 0.589011 4.99309e-12 Force max component initial, final = 0.436903 2.21096e-12 Final line search alpha, max atom move = 1 2.21096e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6082 | 0.6082 | 0.6082 | 0.0 | 86.77 Neigh | 0.00967 | 0.00967 | 0.00967 | 0.0 | 1.38 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 2.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.06237 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115541 -508.49555 -508.49555 111.69346 47.848524 64.990498 222.24136 -508.49555 0 115600 -508.49566 -508.49566 -1.0998474 -0.79152006 -0.5100753 -1.9979469 -508.49566 0 115700 -508.49566 -508.49566 0.22870515 -0.06419535 -0.029499518 0.77981033 -508.49566 0 115800 -508.49566 -508.49566 0.4329911 0.69078694 0.010034873 0.5981515 -508.49566 0 115900 -508.49566 -508.49566 0.073775564 0.96527096 -0.84489392 0.10094966 -508.49566 0 116000 -508.49566 -508.49566 -0.00012113583 -0.00019709122 0.0001117599 -0.00027807616 -508.49566 0 116100 -508.49566 -508.49566 -5.5347724e-07 1.5093758e-05 -2.0951226e-05 4.1970356e-06 -508.49566 0 116200 -508.49566 -508.49566 -2.0669633e-09 -7.7325448e-09 9.9135348e-09 -8.3818798e-09 -508.49566 0 116285 -508.49566 -508.49566 -1.5875707e-09 2.2949662e-09 4.1058002e-09 -1.1163478e-08 -508.49566 0 Loop time of 0.764488 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.495545787 -508.495658568 -508.495658568 Force two-norm initial, final = 0.191161 1.27602e-11 Force max component initial, final = 0.175248 8.80295e-12 Final line search alpha, max atom move = 1 8.80295e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66606 | 0.66606 | 0.66606 | 0.0 | 87.12 Neigh | 0.0083473 | 0.0083473 | 0.0083473 | 0.0 | 1.09 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 2.86 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06734 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116285 -508.47567 -508.47567 105.68112 -470.02433 542.10903 244.95865 -508.47567 0 116300 -508.47592 -508.47592 -6.5345065 -39.90638 10.119351 10.183509 -508.47592 0 116400 -508.47594 -508.47594 -0.18979912 0.43067291 -3.024542 2.0244717 -508.47594 0 116500 -508.47594 -508.47594 0.0018830502 0.032942981 -0.012223773 -0.015070057 -508.47594 0 116520 -508.47594 -508.47594 -0.10495213 -0.13142259 -0.036901186 -0.14653262 -508.47594 0 Loop time of 0.227759 on 1 procs for 235 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.475668066 -508.475936164 -508.475936164 Force two-norm initial, final = 0.600335 0.000161512 Force max component initial, final = 0.427506 0.000115554 Final line search alpha, max atom move = 1 0.000115554 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19414 | 0.19414 | 0.19414 | 0.0 | 85.24 Neigh | 0.008559 | 0.008559 | 0.008559 | 0.0 | 3.76 Comm | 0.0064981 | 0.0064981 | 0.0064981 | 0.0 | 2.85 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.10 Other | | 0.01828 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116520 -508.42663 -508.42663 158.98262 -435.01045 562.69617 349.26216 -508.42663 0 116600 -508.42699 -508.42699 -8.4666032 5.309185 -18.170638 -12.538356 -508.42699 0 116700 -508.42699 -508.42699 -0.20451786 -0.25385408 -0.26350428 -0.096195236 -508.42699 0 116800 -508.42699 -508.42699 -0.0042159059 -0.027235046 -0.0057883976 0.020375726 -508.42699 0 116900 -508.42699 -508.42699 -9.2569964e-07 1.0458074e-05 -1.3473367e-05 2.381945e-07 -508.42699 0 117000 -508.42699 -508.42699 -1.4933606e-08 -8.1246226e-08 -1.73623e-07 2.1006841e-07 -508.42699 0 117092 -508.42699 -508.42699 8.7061899e-10 1.8495461e-10 9.2518433e-10 1.501718e-09 -508.42699 0 Loop time of 0.605216 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.42663176 -508.426991801 -508.426991801 Force two-norm initial, final = 0.628282 1.95648e-12 Force max component initial, final = 0.443767 1.18431e-12 Final line search alpha, max atom move = 1 1.18431e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52157 | 0.52157 | 0.52157 | 0.0 | 86.18 Neigh | 0.01332 | 0.01332 | 0.01332 | 0.0 | 2.20 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 2.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05243 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117092 -508.35277 -508.35277 180.16355 -409.49345 560.13825 389.84585 -508.35277 0 117100 -508.35305 -508.35305 0.83882057 10.350025 -11.423334 3.5897707 -508.35305 0 117200 -508.35316 -508.35316 0.28541824 -0.4427024 -1.8696165 3.1685737 -508.35316 0 117300 -508.35316 -508.35316 0.93923546 0.87792135 0.4116738 1.5281112 -508.35316 0 117400 -508.35316 -508.35316 -0.038162111 0.050620479 0.25889919 -0.424006 -508.35316 0 117500 -508.35316 -508.35316 -0.001190598 -0.0052722738 0.0049409998 -0.00324052 -508.35316 0 117600 -508.35316 -508.35316 -0.00061881108 -9.9860728e-05 -0.00056632799 -0.0011902445 -508.35316 0 117700 -508.35316 -508.35316 -1.4005383e-05 -1.2354223e-05 -2.051539e-05 -9.1465344e-06 -508.35316 0 117800 -508.35316 -508.35316 7.7289652e-08 4.48053e-08 1.2954305e-07 5.7520605e-08 -508.35316 0 117900 -508.35316 -508.35316 3.9563633e-10 1.8017433e-09 1.4459206e-09 -2.0607549e-09 -508.35316 0 117945 -508.35316 -508.35316 6.2290608e-09 3.5729452e-09 6.9656217e-09 8.1486156e-09 -508.35316 0 Loop time of 0.870311 on 1 procs for 853 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.352771822 -508.353162617 -508.353162617 Force two-norm initial, final = 0.631292 9.08157e-12 Force max component initial, final = 0.441789 6.42689e-12 Final line search alpha, max atom move = 1 6.42689e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75727 | 0.75727 | 0.75727 | 0.0 | 87.01 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 1.51 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.09 Other | | 0.07471 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117945 -508.26275 -508.26275 244.59409 -290.91724 527.889 496.81052 -508.26275 0 118000 -508.26338 -508.26338 -1.6517461 1.1182794 2.7192924 -8.79281 -508.26338 0 118100 -508.2634 -508.2634 1.3799865 3.1829592 0.72579988 0.2312005 -508.2634 0 118200 -508.2634 -508.2634 0.69754534 0.17977937 0.84467714 1.0681795 -508.2634 0 118300 -508.2634 -508.2634 0.29475489 0.35351984 0.26604296 0.26470189 -508.2634 0 118400 -508.2634 -508.2634 -0.00071194114 0.0012800757 -0.0016214641 -0.001794435 -508.2634 0 118500 -508.2634 -508.2634 -2.3277448e-05 -2.6803615e-05 -1.946851e-05 -2.356022e-05 -508.2634 0 118600 -508.2634 -508.2634 5.5139289e-07 8.3433467e-07 1.0420088e-06 -2.2216478e-07 -508.2634 0 118685 -508.2634 -508.2634 3.4776177e-08 1.243726e-07 -5.3355194e-08 3.3311128e-08 -508.2634 0 Loop time of 0.818665 on 1 procs for 740 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 = -508.262745305 -508.263396082 -508.263396082 Force two-norm initial, final = 0.623574 1.12978e-10 Force max component initial, final = 0.416397 9.81381e-11 Final line search alpha, max atom move = 1 9.81381e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70101 | 0.70101 | 0.70101 | 0.0 | 85.63 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 2.74 Comm | 0.02337 | 0.02337 | 0.02337 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07082 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118685 -508.17248 -508.17248 371.0223 -34.080905 461.08843 686.05937 -508.17248 0 118700 -508.17368 -508.17368 -124.13061 63.695115 -344.28697 -91.79997 -508.17368 0 118800 -508.17395 -508.17395 -0.9693211 -3.5087711 1.9081515 -1.3073437 -508.17395 0 118900 -508.17396 -508.17396 -2.1003884 -1.284508 -0.72650795 -4.2901494 -508.17396 0 119000 -508.17396 -508.17396 -0.11071249 0.11183045 -1.0972902 0.65332229 -508.17396 0 119100 -508.17396 -508.17396 0.0049323992 0.0025718347 0.0088212999 0.0034040629 -508.17396 0 119200 -508.17396 -508.17396 5.2016446e-07 -8.4556303e-06 9.0773721e-06 9.387515e-07 -508.17396 0 119300 -508.17396 -508.17396 -3.1871652e-09 -3.9544788e-09 -1.3110905e-09 -4.2959264e-09 -508.17396 0 119400 -508.17396 -508.17396 -1.3330276e-08 -1.7567505e-08 -5.6367068e-09 -1.6786616e-08 -508.17396 0 119500 -508.17396 -508.17396 -1.5059709e-09 -1.7454858e-09 -1.5139237e-09 -1.2585032e-09 -508.17396 0 119600 -508.17396 -508.17396 -5.3009314e-10 -4.2951735e-10 7.2048688e-11 -1.2328108e-09 -508.17396 0 119657 -508.17396 -508.17396 -2.4054225e-09 -4.7249326e-09 -3.9875712e-09 1.4962364e-09 -508.17396 0 Loop time of 1.05531 on 1 procs for 972 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 = -508.172477929 -508.17395578 -508.17395578 Force two-norm initial, final = 0.670409 5.37578e-12 Force max component initial, final = 0.541245 3.72876e-12 Final line search alpha, max atom move = 1 3.72876e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91086 | 0.91086 | 0.91086 | 0.0 | 86.31 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.12 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.10 Other | | 0.09095 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119657 -508.09893 -508.09893 362.89071 76.853521 359.4199 652.39871 -508.09893 0 119700 -508.10038 -508.10038 -0.8665368 8.2358365 -7.2974877 -3.5379592 -508.10038 0 119800 -508.10041 -508.10041 -0.69478264 0.35612892 -2.0736247 -0.36685216 -508.10041 0 119900 -508.10041 -508.10041 -0.10185866 1.4105668 -0.59716813 -1.1189746 -508.10041 0 120000 -508.10041 -508.10041 0.70717386 0.58295589 1.2875425 0.25102321 -508.10041 0 120100 -508.10041 -508.10041 0.01183597 -0.0033735826 0.041590081 -0.0027085878 -508.10041 0 120200 -508.10041 -508.10041 0.00030585348 0.0060982793 -0.010686097 0.0055053786 -508.10041 0 120300 -508.10041 -508.10041 5.1878719e-06 3.8145703e-05 -0.00011860464 9.602255e-05 -508.10041 0 120400 -508.10041 -508.10041 2.812833e-07 -4.0021235e-06 -3.4305278e-06 8.2765012e-06 -508.10041 0 120500 -508.10041 -508.10041 2.9728814e-08 -2.3482705e-08 1.0819191e-07 4.4772343e-09 -508.10041 0 120527 -508.10041 -508.10041 -3.6237091e-08 -2.9145672e-08 -2.6205457e-08 -5.3360143e-08 -508.10041 0 Loop time of 0.929031 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.098930199 -508.10041371 -508.10041371 Force two-norm initial, final = 0.610474 5.5047e-11 Force max component initial, final = 0.514825 4.21109e-11 Final line search alpha, max atom move = 1 4.21109e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80442 | 0.80442 | 0.80442 | 0.0 | 86.59 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 1.97 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07949 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120527 -508.04613 -508.04613 204.51841 -32.479635 234.20607 411.82879 -508.04613 0 120600 -508.04676 -508.04676 -4.0824286 -16.384026 0.22789405 3.9088466 -508.04676 0 120700 -508.04676 -508.04676 0.64972801 -2.0139167 0.14297455 3.8201262 -508.04676 0 120800 -508.04676 -508.04676 0.41998247 0.43073503 0.11953977 0.70967261 -508.04676 0 120900 -508.04676 -508.04676 -0.35120993 -0.39719497 -0.25722511 -0.39920971 -508.04676 0 121000 -508.04676 -508.04676 0.021184436 0.0061078912 0.035963338 0.021482077 -508.04676 0 121100 -508.04676 -508.04676 -6.8762276e-05 -8.244437e-05 -5.4954231e-05 -6.8888226e-05 -508.04676 0 121176 -508.04676 -508.04676 1.4491559e-06 -1.5283604e-06 1.4141528e-05 -8.2657005e-06 -508.04676 0 Loop time of 0.694877 on 1 procs for 649 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 = -508.04612567 -508.046759669 -508.046759669 Force two-norm initial, final = 0.387502 1.37503e-08 Force max component initial, final = 0.325075 1.11639e-08 Final line search alpha, max atom move = 1 1.11639e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59467 | 0.59467 | 0.59467 | 0.0 | 85.58 Neigh | 0.021493 | 0.021493 | 0.021493 | 0.0 | 3.09 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.09 Other | | 0.05831 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121176 -508.01216 -508.01216 54.778488 -107.60904 106.07729 165.86721 -508.01216 0 121200 -508.01227 -508.01227 -2.9002175 -0.99030275 -2.3578776 -5.3524721 -508.01227 0 121300 -508.01228 -508.01228 -0.13757317 -0.54172062 1.9810918 -1.8520906 -508.01228 0 121400 -508.01228 -508.01228 -3.3319254 -4.0685172 -2.5826838 -3.3445753 -508.01228 0 121500 -508.01228 -508.01228 -0.0069105595 0.015985552 -0.2720977 0.23538047 -508.01228 0 121600 -508.01228 -508.01228 -0.054228779 -0.014602204 -0.10643856 -0.041645575 -508.01228 0 121700 -508.01228 -508.01228 -4.6856844e-06 7.4310377e-05 3.3452262e-05 -0.00012181969 -508.01228 0 121800 -508.01228 -508.01228 -3.9069653e-08 -1.4934116e-07 -1.105343e-07 1.426665e-07 -508.01228 0 121886 -508.01228 -508.01228 -9.0242255e-09 -1.1286617e-08 -4.1730709e-09 -1.1612988e-08 -508.01228 0 Loop time of 0.80321 on 1 procs for 710 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 = -508.012164867 -508.012280411 -508.012280411 Force two-norm initial, final = 0.181569 1.51316e-11 Force max component initial, final = 0.130948 9.16809e-12 Final line search alpha, max atom move = 1 9.16809e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69223 | 0.69223 | 0.69223 | 0.0 | 86.18 Neigh | 0.017052 | 0.017052 | 0.017052 | 0.0 | 2.12 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 2.84 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.09 Other | | 0.07022 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121886 -507.99683 -507.99683 -41.976584 -70.927747 -15.007868 -39.994136 -507.99683 0 121900 -507.99686 -507.99686 -6.4894732 -3.3484358 -11.210942 -4.9090415 -507.99686 0 122000 -507.99686 -507.99686 -0.25944111 -0.13558512 0.33666854 -0.97940676 -507.99686 0 122100 -507.99686 -507.99686 0.082934438 0.25414423 -0.29372921 0.2883883 -507.99686 0 122200 -507.99686 -507.99686 0.19757663 -0.049568155 0.3057556 0.33654243 -507.99686 0 122300 -507.99686 -507.99686 0.13594599 0.120953 0.18086704 0.10601793 -507.99686 0 122400 -507.99686 -507.99686 -7.3201283e-06 8.984021e-05 9.5277501e-05 -0.0002070781 -507.99686 0 122500 -507.99686 -507.99686 -8.4080595e-07 -2.8707151e-06 1.2836928e-06 -9.3539561e-07 -507.99686 0 122544 -507.99686 -507.99686 -6.421532e-08 -9.3021387e-09 -4.710616e-08 -1.3623766e-07 -507.99686 0 Loop time of 0.720606 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.996833683 -507.996863753 -507.996863753 Force two-norm initial, final = 0.0692013 1.15979e-10 Force max component initial, final = 0.055999 1.0756e-10 Final line search alpha, max atom move = 1 1.0756e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63615 | 0.63615 | 0.63615 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 2.80 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.06352 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122544 -508.00159 -508.00159 -140.89449 -64.717088 -135.96638 -222 -508.00159 0 122600 -508.00191 -508.00191 5.3812832 16.262209 -1.6044699 1.48611 -508.00191 0 122700 -508.00192 -508.00192 0.97963687 1.9735152 4.3626701 -3.3972747 -508.00192 0 122800 -508.00192 -508.00192 2.0024633 4.3778311 1.6331418 -0.0035830596 -508.00192 0 122900 -508.00192 -508.00192 0.0041066509 -0.0071748729 -0.0054680131 0.024962839 -508.00192 0 123000 -508.00192 -508.00192 -1.6716588e-05 0.00010618984 -7.1276332e-05 -8.5063268e-05 -508.00192 0 123100 -508.00192 -508.00192 -2.0786603e-06 -2.2099472e-06 -1.9704069e-06 -2.0556269e-06 -508.00192 0 123200 -508.00192 -508.00192 -6.0439519e-08 7.9288595e-08 -9.9640934e-08 -1.6096622e-07 -508.00192 0 123280 -508.00192 -508.00192 1.0938024e-09 1.2078084e-09 1.6730577e-09 4.00541e-10 -508.00192 0 Loop time of 0.789511 on 1 procs for 736 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 = -508.001594437 -508.001920913 -508.001920913 Force two-norm initial, final = 0.224001 2.0416e-12 Force max component initial, final = 0.175267 1.3207e-12 Final line search alpha, max atom move = 1 1.3207e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67996 | 0.67996 | 0.67996 | 0.0 | 86.12 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 2.47 Comm | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.067 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123280 -508.02871 -508.02871 -245.41912 -106.89234 -255.76199 -373.60302 -508.02871 0 123300 -508.02953 -508.02953 -50.175859 -29.62334 -41.371606 -79.532631 -508.02953 0 123400 -508.02965 -508.02965 4.0810972 11.305972 6.4346844 -5.4973651 -508.02965 0 123500 -508.02966 -508.02966 -3.4763723 -3.4106649 -4.5075292 -2.5109228 -508.02966 0 123600 -508.02966 -508.02966 0.99494252 1.0298341 0.32598429 1.6290092 -508.02966 0 123700 -508.02966 -508.02966 -0.021452496 -0.0029055657 0.024166884 -0.085618808 -508.02966 0 123800 -508.02966 -508.02966 -1.1426064e-05 1.8807504e-05 -8.1462944e-06 -4.4939402e-05 -508.02966 0 123900 -508.02966 -508.02966 -2.433393e-07 1.2986333e-06 4.9337339e-07 -2.5220245e-06 -508.02966 0 124000 -508.02966 -508.02966 -1.409301e-08 6.0221599e-09 -2.3462668e-08 -2.4838521e-08 -508.02966 0 124075 -508.02966 -508.02966 -3.139273e-09 -8.4218288e-10 5.420499e-10 -9.1176862e-09 -508.02966 0 Loop time of 0.897807 on 1 procs for 795 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 = -508.028712198 -508.029658767 -508.029658767 Force two-norm initial, final = 0.387531 8.06385e-12 Force max component initial, final = 0.294916 7.19682e-12 Final line search alpha, max atom move = 1 7.19682e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73395 | 0.73395 | 0.73395 | 0.0 | 81.75 Neigh | 0.063974 | 0.063974 | 0.063974 | 0.0 | 7.13 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 2.98 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.07222 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124075 -508.07795 -508.07795 -256.76016 -10.9465 -361.19744 -398.13654 -508.07795 0 124100 -508.07904 -508.07904 52.673283 -14.6062 53.536399 119.08965 -508.07904 0 124200 -508.07913 -508.07913 -0.56212909 -0.94057438 -0.10974689 -0.63606599 -508.07913 0 124300 -508.07914 -508.07914 -0.17288125 0.25270599 -0.62779926 -0.14355049 -508.07914 0 124400 -508.07914 -508.07914 -0.0011902256 -0.0063091935 0.0035170632 -0.00077854665 -508.07914 0 124500 -508.07914 -508.07914 -2.6994883e-06 3.3925982e-05 -4.4364875e-05 2.3404286e-06 -508.07914 0 124600 -508.07914 -508.07914 -1.1125311e-07 5.152568e-09 -2.469956e-07 -9.1916309e-08 -508.07914 0 124661 -508.07914 -508.07914 -6.266621e-09 -1.7081292e-08 1.0546345e-08 -1.2264916e-08 -508.07914 0 Loop time of 0.671466 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.077953076 -508.079135631 -508.079135631 Force two-norm initial, final = 0.448434 2.103e-11 Force max component initial, final = 0.314207 1.34769e-11 Final line search alpha, max atom move = 1 1.34769e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5694 | 0.5694 | 0.5694 | 0.0 | 84.80 Neigh | 0.025359 | 0.025359 | 0.025359 | 0.0 | 3.78 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05675 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124661 -508.13834 -508.13834 -72.141466 344.74345 -442.57526 -118.59258 -508.13834 0 124700 -508.13872 -508.13872 5.3234454 4.6516277 7.5255316 3.793177 -508.13872 0 124800 -508.13873 -508.13873 -1.9805331 -2.199671 -1.9403446 -1.8015838 -508.13873 0 124900 -508.13873 -508.13873 0.061072343 0.073407569 0.17824648 -0.068437024 -508.13873 0 125000 -508.13873 -508.13873 6.0308221e-05 0.0011019431 -0.00032383463 -0.00059718377 -508.13873 0 125100 -508.13873 -508.13873 -1.0923912e-06 -3.6423372e-06 -1.752389e-06 2.1175524e-06 -508.13873 0 125185 -508.13873 -508.13873 -4.2685064e-09 -2.758262e-09 4.2464914e-09 -1.4293749e-08 -508.13873 0 Loop time of 0.543593 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.138343987 -508.138733744 -508.138733744 Force two-norm initial, final = 0.461046 2.30462e-11 Force max component initial, final = 0.349193 1.12776e-11 Final line search alpha, max atom move = 1 1.12776e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 86.83 Neigh | 0.010666 | 0.010666 | 0.010666 | 0.0 | 1.96 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04524 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125185 -508.19251 -508.19251 64.964128 587.62779 -498.74877 106.01336 -508.19251 0 125200 -508.19268 -508.19268 -14.667463 -5.3794218 -27.917912 -10.705055 -508.19268 0 125300 -508.19269 -508.19269 0.26970699 0.29136498 0.51655145 0.0012045414 -508.19269 0 125400 -508.19269 -508.19269 -0.019661551 0.033722523 -0.025950264 -0.066756912 -508.19269 0 125412 -508.19269 -508.19269 0.018549926 0.014056913 0.0042047103 0.037388155 -508.19269 0 Loop time of 0.259681 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 = -508.192505348 -508.192685265 -508.192685265 Force two-norm initial, final = 0.615096 4.45834e-05 Force max component initial, final = 0.463606 2.94973e-05 Final line search alpha, max atom move = 1 2.94973e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22068 | 0.22068 | 0.22068 | 0.0 | 84.98 Neigh | 0.0093215 | 0.0093215 | 0.0093215 | 0.0 | 3.59 Comm | 0.0074072 | 0.0074072 | 0.0074072 | 0.0 | 2.85 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.10 Other | | 0.02195 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 125412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125412 -508.23142 -508.23142 71.961236 637.04521 -533.72418 112.56268 -508.23142 0 125500 -508.23161 -508.23161 -3.435917 -1.8278389 -4.4659213 -4.0139909 -508.23161 0 125600 -508.23161 -508.23161 1.8803099 1.6068791 1.81375 2.2203004 -508.23161 0 125700 -508.23161 -508.23161 0.24705996 1.0319808 0.6371292 -0.92793016 -508.23161 0 125800 -508.23161 -508.23161 -1.5005944 -1.498108 -1.8052946 -1.1983806 -508.23161 0 125900 -508.23161 -508.23161 -0.0011342132 -0.00053810998 -0.00053162291 -0.0023329066 -508.23161 0 126000 -508.23161 -508.23161 -4.0289976e-05 -4.3824906e-05 -5.7554198e-05 -1.9490826e-05 -508.23161 0 126100 -508.23161 -508.23161 -1.1178427e-06 -2.1020447e-06 1.2135803e-06 -2.4650638e-06 -508.23161 0 126200 -508.23161 -508.23161 -6.7694044e-10 -2.3307805e-09 -4.7626456e-09 5.0626047e-09 -508.23161 0 126259 -508.23161 -508.23161 -1.142054e-09 -6.1765128e-09 -8.2130889e-09 1.096344e-08 -508.23161 0 Loop time of 0.92233 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.231422161 -508.231606454 -508.231606454 Force two-norm initial, final = 0.662439 1.28506e-11 Force max component initial, final = 0.502615 8.64997e-12 Final line search alpha, max atom move = 1 8.64997e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81246 | 0.81246 | 0.81246 | 0.0 | 88.09 Neigh | 0.0043244 | 0.0043244 | 0.0043244 | 0.0 | 0.47 Comm | 0.024815 | 0.024815 | 0.024815 | 0.0 | 2.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.07973 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126259 -508.25098 -508.25098 11.25158 596.9111 -552.04581 -11.110544 -508.25098 0 126300 -508.25117 -508.25117 -0.68676492 -0.27432872 -1.3697693 -0.4161967 -508.25117 0 126400 -508.25117 -508.25117 -2.2622522 0.1462007 -3.3318881 -3.6010691 -508.25117 0 126500 -508.25117 -508.25117 -0.64329147 -0.4974102 -0.51093393 -0.92153027 -508.25117 0 126600 -508.25117 -508.25117 -1.7420779 -0.62620241 -2.7175217 -1.8825096 -508.25117 0 126700 -508.25117 -508.25117 -0.091284208 -0.51995251 -0.014576953 0.26067684 -508.25117 0 126800 -508.25117 -508.25117 0.081735801 0.10145726 0.067007007 0.07674314 -508.25117 0 126900 -508.25117 -508.25117 -1.7808802e-05 0.0012856342 0.0036473429 -0.0049864036 -508.25117 0 127000 -508.25117 -508.25117 -1.2548137e-05 7.8253959e-05 -3.5371071e-05 -8.0527301e-05 -508.25117 0 127100 -508.25117 -508.25117 3.8322521e-09 -4.9891058e-10 3.2478931e-08 -2.0483264e-08 -508.25117 0 127135 -508.25117 -508.25117 -1.2993757e-08 -1.7473828e-08 -1.0906341e-08 -1.0601101e-08 -508.25117 0 Loop time of 0.976665 on 1 procs for 876 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 = -508.250981468 -508.251171825 -508.251171825 Force two-norm initial, final = 0.642507 2.08851e-11 Force max component initial, final = 0.470973 1.37829e-11 Final line search alpha, max atom move = 1 1.37829e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86082 | 0.86082 | 0.86082 | 0.0 | 88.14 Neigh | 0.0025859 | 0.0025859 | 0.0025859 | 0.0 | 0.26 Comm | 0.026499 | 0.026499 | 0.026499 | 0.0 | 2.71 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.10 Other | | 0.08555 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127135 -508.24898 -508.24898 -46.044215 540.86676 -554.93457 -124.06483 -508.24898 0 127200 -508.24917 -508.24917 -0.91254741 -0.70111049 1.408949 -3.4454808 -508.24917 0 127300 -508.24917 -508.24917 -0.14396328 1.1614538 0.51839514 -2.1117388 -508.24917 0 127400 -508.24917 -508.24917 0.011160577 -0.034025412 0.30044931 -0.23294217 -508.24917 0 127500 -508.24917 -508.24917 0.13370787 0.1376995 0.1240292 0.13939492 -508.24917 0 127600 -508.24917 -508.24917 0.013555722 0.014136982 0.016512678 0.010017505 -508.24917 0 127700 -508.24917 -508.24917 0.0044625873 0.013952833 0.0011079385 -0.0016730093 -508.24917 0 127800 -508.24917 -508.24917 1.1445525e-05 6.6372338e-05 -2.8192012e-05 -3.8437522e-06 -508.24917 0 127900 -508.24917 -508.24917 -9.9583969e-07 -1.3431736e-06 -1.7423385e-06 9.7992962e-08 -508.24917 0 127916 -508.24917 -508.24917 -2.2010408e-06 -3.9771441e-06 -3.6852633e-06 1.059285e-06 -508.24917 0 Loop time of 0.842775 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.248982926 -508.249170354 -508.249170354 Force two-norm initial, final = 0.619763 4.36845e-09 Force max component initial, final = 0.437851 3.13695e-09 Final line search alpha, max atom move = 1 3.13695e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73466 | 0.73466 | 0.73466 | 0.0 | 87.17 Neigh | 0.011881 | 0.011881 | 0.011881 | 0.0 | 1.41 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 2.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.07212 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127916 -508.22353 -508.22353 -54.438324 492.0172 -542.067 -113.26517 -508.22353 0 128000 -508.22367 -508.22367 0.023976478 -0.49324958 0.32539014 0.23978887 -508.22367 0 128100 -508.22367 -508.22367 0.016508829 0.012734936 0.013549613 0.02324194 -508.22367 0 128200 -508.22367 -508.22367 0.045909625 0.075092391 0.0064713994 0.056165085 -508.22367 0 128300 -508.22367 -508.22367 0.0018783161 0.015887825 -0.0079814609 -0.002271416 -508.22367 0 128400 -508.22367 -508.22367 -1.306048e-08 -2.3664702e-07 -2.6061811e-10 1.977262e-07 -508.22367 0 128500 -508.22367 -508.22367 -2.0178901e-08 -5.1889478e-08 2.9081524e-08 -3.7728749e-08 -508.22367 0 128600 -508.22367 -508.22367 -5.8300307e-10 5.1690775e-10 -1.6349116e-09 -6.3100541e-10 -508.22367 0 128623 -508.22367 -508.22367 1.3895499e-09 1.194951e-09 1.5050645e-09 1.4686341e-09 -508.22367 0 Loop time of 0.787919 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.223526173 -508.223665768 -508.223665768 Force two-norm initial, final = 0.58488 2.72998e-12 Force max component initial, final = 0.427677 1.18772e-12 Final line search alpha, max atom move = 1 1.18772e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68722 | 0.68722 | 0.68722 | 0.0 | 87.22 Neigh | 0.0099595 | 0.0099595 | 0.0099595 | 0.0 | 1.26 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 2.74 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.06826 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 128623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128623 -508.17278 -508.17278 -27.15542 398.45253 -515.24127 35.322483 -508.17278 0 128700 -508.17306 -508.17306 0.72247073 3.1226933 4.5223517 -5.4776328 -508.17306 0 128800 -508.17306 -508.17306 -0.15046327 -0.15862955 -0.23191135 -0.060848903 -508.17306 0 128900 -508.17306 -508.17306 -0.23114993 -0.045359497 -0.20995854 -0.43813177 -508.17306 0 129000 -508.17306 -508.17306 0.15705831 0.15556022 0.15786435 0.15775038 -508.17306 0 129100 -508.17306 -508.17306 0.00087406879 -0.00874938 0.010214058 0.0011575284 -508.17306 0 129200 -508.17306 -508.17306 6.232573e-05 0.00052385987 -1.374161e-05 -0.00032314107 -508.17306 0 129300 -508.17306 -508.17306 -2.0550186e-08 -3.3926859e-07 -3.438146e-06 3.715764e-06 -508.17306 0 129400 -508.17306 -508.17306 -3.9857769e-08 -6.5474711e-08 1.9384435e-08 -7.348303e-08 -508.17306 0 129500 -508.17306 -508.17306 4.9417188e-09 7.7631794e-09 7.5184362e-09 -4.5645934e-10 -508.17306 0 129570 -508.17306 -508.17306 -1.4416343e-10 -1.1158928e-09 2.7978878e-09 -2.1144853e-09 -508.17306 0 Loop time of 1.05706 on 1 procs for 947 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 = -508.172780298 -508.173058901 -508.173058901 Force two-norm initial, final = 0.520037 3.6067e-12 Force max component initial, final = 0.406495 2.20791e-12 Final line search alpha, max atom move = 1 2.20791e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92357 | 0.92357 | 0.92357 | 0.0 | 87.37 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 1.07 Comm | 0.028976 | 0.028976 | 0.028976 | 0.0 | 2.74 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09206 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129570 -508.09659 -508.09659 10.23521 232.11555 -468.81899 267.40907 -508.09659 0 129600 -508.09736 -508.09736 -31.110791 -48.46108 -17.031151 -27.840142 -508.09736 0 129700 -508.09738 -508.09738 0.65874206 3.1428151 -2.7403511 1.5737622 -508.09738 0 129800 -508.09738 -508.09738 1.5355869 -0.92921576 2.7886068 2.7473696 -508.09738 0 129900 -508.09738 -508.09738 0.25444322 -0.089791492 0.56633517 0.28678599 -508.09738 0 130000 -508.09738 -508.09738 0.00069862656 -0.010000725 0.0028254371 0.0092711678 -508.09738 0 130061 -508.09738 -508.09738 -0.00014211347 -0.00057627755 0.00064198958 -0.00049205243 -508.09738 0 Loop time of 0.577325 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.096587006 -508.097383921 -508.097383921 Force two-norm initial, final = 0.482466 1.05939e-06 Force max component initial, final = 0.369871 5.06626e-07 Final line search alpha, max atom move = 1 5.06626e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 85.68 Neigh | 0.015304 | 0.015304 | 0.015304 | 0.0 | 2.65 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 2.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.05028 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130061 -507.99725 -507.99725 55.167363 30.669455 -392.53239 527.36503 -507.99725 0 130100 -507.9989 -507.9989 -8.2569558 -6.3545817 0.55298031 -18.969266 -507.9989 0 130200 -507.99897 -507.99897 1.0610561 1.1056174 1.0647691 1.0127819 -507.99897 0 130300 -507.99897 -507.99897 1.3738094 1.3996237 1.4740946 1.2477101 -507.99897 0 130400 -507.99897 -507.99897 -0.080266357 0.34539988 -0.69429382 0.10809487 -507.99897 0 130500 -507.99897 -507.99897 0.0048530368 0.0081317071 -0.06289281 0.069320213 -507.99897 0 130600 -507.99897 -507.99897 2.0108351e-05 1.5992911e-05 1.9234214e-05 2.5097928e-05 -507.99897 0 130700 -507.99897 -507.99897 1.7497604e-06 1.014663e-06 2.7734345e-06 1.4611836e-06 -507.99897 0 130755 -507.99897 -507.99897 1.7288878e-08 -4.0591777e-09 1.1712206e-08 4.4213607e-08 -507.99897 0 Loop time of 0.8042 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.997245251 -507.998968465 -507.998968465 Force two-norm initial, final = 0.552654 4.2157e-11 Force max component initial, final = 0.416084 3.48793e-11 Final line search alpha, max atom move = 1 3.48793e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68353 | 0.68353 | 0.68353 | 0.0 | 85.00 Neigh | 0.029315 | 0.029315 | 0.029315 | 0.0 | 3.65 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 2.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.068 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130755 -507.88001 -507.88001 121.52622 -130.02244 -291.18698 785.78807 -507.88001 0 130800 -507.88299 -507.88299 78.795699 199.54564 17.670949 19.17051 -507.88299 0 130900 -507.88307 -507.88307 0.25676987 0.075500012 -0.40421754 1.0990271 -507.88307 0 131000 -507.88307 -507.88307 0.035489719 0.055721079 0.022383144 0.028364935 -507.88307 0 131100 -507.88307 -507.88307 0.00016934099 0.00022433853 -2.4989424e-05 0.00030867386 -507.88307 0 131200 -507.88307 -507.88307 -4.6692755e-09 -7.8785686e-09 -1.6776448e-10 -5.9614934e-09 -507.88307 0 131300 -507.88307 -507.88307 -8.0418933e-09 -8.0568432e-09 -1.8283091e-08 2.214254e-09 -507.88307 0 131303 -507.88307 -507.88307 1.6984608e-08 -9.6248016e-09 5.1924822e-08 8.6538037e-09 -507.88307 0 Loop time of 0.573517 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880007345 -507.883074877 -507.883074877 Force two-norm initial, final = 0.711549 5.38954e-11 Force max component initial, final = 0.620048 4.0984e-11 Final line search alpha, max atom move = 1 4.0984e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49263 | 0.49263 | 0.49263 | 0.0 | 85.90 Neigh | 0.01726 | 0.01726 | 0.01726 | 0.0 | 3.01 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 2.79 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.0469 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131303 -507.75253 -507.75253 159.13567 -252.77921 -223.70016 953.88638 -507.75253 0 131400 -507.75674 -507.75674 -14.510945 1.3853583 -15.031419 -29.886776 -507.75674 0 131500 -507.75675 -507.75675 -1.0921977 -0.11722428 0.49918301 -3.6585517 -507.75675 0 131600 -507.75675 -507.75675 2.9268463 3.8354624 2.214835 2.7302415 -507.75675 0 131700 -507.75675 -507.75675 -0.018162051 0.026983423 -0.0039338438 -0.077535733 -507.75675 0 131800 -507.75675 -507.75675 -5.0926697e-05 -0.00041834779 0.00025006159 1.55061e-05 -507.75675 0 131805 -507.75675 -507.75675 2.4879313e-06 3.8560803e-06 5.3985778e-06 -1.7908642e-06 -507.75675 0 Loop time of 0.554949 on 1 procs for 502 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.752534785 -507.756754606 -507.756754606 Force two-norm initial, final = 0.845115 4.68596e-08 Force max component initial, final = 0.752844 1.01685e-08 Final line search alpha, max atom move = 1 1.01685e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46283 | 0.46283 | 0.46283 | 0.0 | 83.40 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 5.32 Comm | 0.016253 | 0.016253 | 0.016253 | 0.0 | 2.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.09 Other | | 0.04576 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131805 -507.62256 -507.62256 204.42027 -328.01738 -159.94725 1101.2254 -507.62256 0 131900 -507.62844 -507.62844 -2.0104759 -3.3756749 -2.7869559 0.13120304 -507.62844 0 132000 -507.62845 -507.62845 -0.67360122 6.495858 -3.608036 -4.9086257 -507.62845 0 132100 -507.62845 -507.62845 -3.563254 0.6375604 -3.7066918 -7.6206306 -507.62845 0 132200 -507.62845 -507.62845 0.58781387 -0.62287308 0.92819418 1.4581205 -507.62845 0 132300 -507.62845 -507.62845 0.0043922929 -0.026931954 -0.025379037 0.06548787 -507.62845 0 132400 -507.62845 -507.62845 0.0015895887 0.0035223601 -0.0011199112 0.0023663171 -507.62845 0 132500 -507.62845 -507.62845 0.00094758876 0.0014459879 9.4242442e-05 0.0013025359 -507.62845 0 132600 -507.62845 -507.62845 1.3079321e-07 1.7421515e-07 8.7587503e-08 1.3057698e-07 -507.62845 0 132657 -507.62845 -507.62845 2.0467367e-08 1.823585e-08 6.4015785e-09 3.6764672e-08 -507.62845 0 Loop time of 0.908951 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.622560514 -507.628454197 -507.628454197 Force two-norm initial, final = 0.968822 3.38958e-11 Force max component initial, final = 0.869364 2.9021e-11 Final line search alpha, max atom move = 1 2.9021e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76534 | 0.76534 | 0.76534 | 0.0 | 84.20 Neigh | 0.04156 | 0.04156 | 0.04156 | 0.0 | 4.57 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 2.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.07501 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132657 -507.50136 -507.50136 198.52982 -412.85179 -114.06014 1122.5014 -507.50136 0 132700 -507.50745 -507.50745 -14.582845 34.686185 -47.98233 -30.452389 -507.50745 0 132800 -507.50781 -507.50781 2.2424087 2.1480619 2.2591215 2.3200429 -507.50781 0 132900 -507.50781 -507.50781 -0.18063773 0.34688992 -0.099204825 -0.78959828 -507.50781 0 133000 -507.50781 -507.50781 0.0037119235 0.10264335 -0.030249174 -0.061258406 -507.50781 0 133100 -507.50781 -507.50781 -0.017097892 0.0044676908 -0.028462351 -0.027299016 -507.50781 0 133200 -507.50781 -507.50781 8.4326045e-05 9.3978886e-05 0.00012174985 3.7249397e-05 -507.50781 0 133300 -507.50781 -507.50781 -3.1966187e-08 -9.2165479e-08 -1.3991536e-08 1.0258454e-08 -507.50781 0 133400 -507.50781 -507.50781 -8.0880474e-09 -6.6169478e-09 -1.7240538e-08 -4.0665677e-10 -507.50781 0 133437 -507.50781 -507.50781 2.5389028e-09 3.0827281e-09 1.1487559e-09 3.3852243e-09 -507.50781 0 Loop time of 0.850642 on 1 procs for 780 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 = -507.501359313 -507.507811304 -507.507811304 Force two-norm initial, final = 1.0048 6.63366e-12 Force max component initial, final = 0.886499 2.67334e-12 Final line search alpha, max atom move = 1 2.67334e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 84.65 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 3.94 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 2.86 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.0718 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133437 -507.39236 -507.39236 82.610788 -556.02221 -118.8091 922.66367 -507.39236 0 133500 -507.39709 -507.39709 -29.206197 -64.582458 -3.3566871 -19.679447 -507.39709 0 133600 -507.39717 -507.39717 1.9224327 0.20673108 3.3824076 2.1781594 -507.39717 0 133700 -507.39717 -507.39717 -1.2272801 -0.15274081 -0.39395788 -3.1351417 -507.39717 0 133800 -507.39717 -507.39717 0.0016471146 -0.036838396 0.018919769 0.02285997 -507.39717 0 133900 -507.39717 -507.39717 2.6536305e-06 2.6254702e-06 2.6776964e-06 2.6577248e-06 -507.39717 0 134000 -507.39717 -507.39717 -3.5190879e-08 -1.0364435e-08 -5.6805085e-08 -3.8403117e-08 -507.39717 0 134100 -507.39717 -507.39717 4.5765005e-09 -1.0636971e-08 1.7050494e-08 7.3159778e-09 -507.39717 0 134129 -507.39717 -507.39717 1.501864e-09 1.3443504e-09 -3.6517275e-09 6.8129692e-09 -507.39717 0 Loop time of 0.712021 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.392361912 -507.397168147 -507.397168147 Force two-norm initial, final = 0.904275 8.37264e-12 Force max component initial, final = 0.728986 5.38252e-12 Final line search alpha, max atom move = 1 5.38252e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61023 | 0.61023 | 0.61023 | 0.0 | 85.70 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 3.02 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 2.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.09 Other | | 0.05924 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134129 -507.29366 -507.29366 -9.9945197 -631.52495 -119.82722 721.36861 -507.29366 0 134200 -507.29696 -507.29696 23.223161 50.946736 25.767422 -7.0446759 -507.29696 0 134300 -507.29699 -507.29699 0.64936459 -0.26988053 -4.527581 6.7455553 -507.29699 0 134400 -507.29699 -507.29699 -1.899495 -3.413539 -0.40147716 -1.8834689 -507.29699 0 134500 -507.29699 -507.29699 0.26088598 0.59936892 0.26098579 -0.077696763 -507.29699 0 134600 -507.29699 -507.29699 0.001935602 0.00071743789 0.0041531125 0.00093625564 -507.29699 0 134700 -507.29699 -507.29699 1.9272149e-05 1.6718683e-05 3.0250289e-05 1.0847476e-05 -507.29699 0 134800 -507.29699 -507.29699 -1.6743382e-07 -1.1230551e-07 -2.5963131e-07 -1.3036464e-07 -507.29699 0 134900 -507.29699 -507.29699 4.1190906e-08 5.4382017e-08 1.5916558e-08 5.3274143e-08 -507.29699 0 135000 -507.29699 -507.29699 4.1154096e-09 4.5302585e-09 -7.1152311e-09 1.4931201e-08 -507.29699 0 135031 -507.29699 -507.29699 -1.0190779e-08 -1.1878991e-08 -3.8489113e-09 -1.4844433e-08 -507.29699 0 Loop time of 1.0081 on 1 procs for 902 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 = -507.293662673 -507.296988917 -507.296988917 Force two-norm initial, final = 0.802413 1.5573e-11 Force max component initial, final = 0.570141 1.17317e-11 Final line search alpha, max atom move = 1 1.17317e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8655 | 0.8655 | 0.8655 | 0.0 | 85.85 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 2.52 Comm | 0.028519 | 0.028519 | 0.028519 | 0.0 | 2.83 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.10 Other | | 0.08753 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135031 -507.20673 -507.20673 -72.317375 -637.03647 -127.13117 547.21551 -507.20673 0 135100 -507.20885 -507.20885 -0.42059814 -13.973712 -17.070425 29.782342 -507.20885 0 135200 -507.20891 -507.20891 -3.9469715 -3.0191985 -0.72891866 -8.0927975 -507.20891 0 135300 -507.20891 -507.20891 0.31791408 1.3585031 0.37625925 -0.78102016 -507.20891 0 135400 -507.20891 -507.20891 -0.0046765031 -0.0088048009 -0.0096992296 0.0044745213 -507.20891 0 135467 -507.20891 -507.20891 -2.500533e-05 3.5744761e-05 3.8283069e-05 -0.00014904382 -507.20891 0 Loop time of 0.495769 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 = -507.206732343 -507.208910003 -507.208910003 Force two-norm initial, final = 0.701364 1.00132e-06 Force max component initial, final = 0.50362 2.02489e-07 Final line search alpha, max atom move = 1 2.02489e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40209 | 0.40209 | 0.40209 | 0.0 | 81.10 Neigh | 0.037948 | 0.037948 | 0.037948 | 0.0 | 7.65 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 3.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04001 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135467 -507.13375 -507.13375 -95.032875 -559.94101 -134.66381 409.5062 -507.13375 0 135500 -507.13503 -507.13503 18.380536 67.221439 -30.511886 18.432056 -507.13503 0 135600 -507.13509 -507.13509 -4.0586472 -10.566999 -6.7589784 5.1500358 -507.13509 0 135700 -507.1351 -507.1351 -0.42098298 -0.15046214 -0.19956906 -0.91291774 -507.1351 0 135800 -507.1351 -507.1351 0.0036549063 -0.0949621 -0.035138668 0.14106549 -507.1351 0 135900 -507.1351 -507.1351 -0.00014049672 0.0017748452 -0.003384235 0.0011878996 -507.1351 0 136000 -507.1351 -507.1351 -2.3348293e-05 8.6739568e-05 -0.00014265962 -1.4124827e-05 -507.1351 0 136064 -507.1351 -507.1351 -1.2271417e-06 -2.3542596e-06 2.9850219e-07 -1.6256678e-06 -507.1351 0 Loop time of 0.661532 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.133747645 -507.13509914 -507.13509914 Force two-norm initial, final = 0.581588 6.01468e-09 Force max component initial, final = 0.442756 1.8621e-09 Final line search alpha, max atom move = 1 1.8621e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53871 | 0.53871 | 0.53871 | 0.0 | 81.43 Neigh | 0.048523 | 0.048523 | 0.048523 | 0.0 | 7.33 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05343 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136064 -507.07698 -507.07698 -73.138211 -403.81863 -124.44299 308.84699 -507.07698 0 136100 -507.07774 -507.07774 -2.0249218 -5.7503593 -5.2452931 4.920887 -507.07774 0 136200 -507.07778 -507.07778 0.30075917 1.1917945 0.0026807092 -0.29219768 -507.07778 0 136300 -507.07778 -507.07778 1.3959406 2.3605757 1.4523012 0.37494478 -507.07778 0 136400 -507.07778 -507.07778 0.14558585 0.24727333 0.15788816 0.031596048 -507.07778 0 136500 -507.07778 -507.07778 0.014554679 -0.064550601 0.24894432 -0.14072968 -507.07778 0 136600 -507.07778 -507.07778 0.049634609 0.0015429496 0.070381294 0.076979585 -507.07778 0 136700 -507.07778 -507.07778 0.00052198581 -0.0014040803 0.004939597 -0.0019695594 -507.07778 0 136800 -507.07778 -507.07778 0.0024881337 0.0021060468 0.0018260553 0.0035322991 -507.07778 0 136900 -507.07778 -507.07778 2.3416194e-10 -6.2342891e-08 5.7374496e-08 5.6708807e-09 -507.07778 0 137000 -507.07778 -507.07778 3.9267059e-09 8.1052724e-09 1.8862827e-09 1.7885626e-09 -507.07778 0 137011 -507.07778 -507.07778 6.7342382e-09 4.310598e-09 7.2701487e-09 8.621968e-09 -507.07778 0 Loop time of 0.998471 on 1 procs for 947 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.076984412 -507.077780834 -507.077780834 Force two-norm initial, final = 0.43213 1.04802e-11 Force max component initial, final = 0.319351 6.8182e-12 Final line search alpha, max atom move = 1 6.8182e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85558 | 0.85558 | 0.85558 | 0.0 | 85.69 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 2.87 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 2.86 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.09 Other | | 0.08452 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137011 -507.03826 -507.03826 -27.534705 -209.74912 -100.83842 227.98342 -507.03826 0 137100 -507.03867 -507.03867 0.82796211 3.9084726 -3.2401141 1.8155278 -507.03867 0 137200 -507.03867 -507.03867 -1.841838 -2.559736 -1.6781914 -1.2875866 -507.03867 0 137300 -507.03867 -507.03867 -0.0036248141 0.0022503057 -0.0047254817 -0.0083992663 -507.03867 0 137400 -507.03867 -507.03867 0.00075199546 0.00096627131 0.0011208498 0.00016886528 -507.03867 0 137500 -507.03867 -507.03867 -8.0964535e-08 5.2283917e-08 -2.1163755e-07 -8.3539972e-08 -507.03867 0 137531 -507.03867 -507.03867 -1.8146719e-09 -4.1938732e-09 -2.074135e-09 8.239925e-10 -507.03867 0 Loop time of 0.616735 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 = energy tolerance Energy initial, next-to-last, final = -507.038259485 -507.038672427 -507.038672427 Force two-norm initial, final = 0.272445 5.65983e-12 Force max component initial, final = 0.180317 3.31749e-12 Final line search alpha, max atom move = 1 3.31749e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51924 | 0.51924 | 0.51924 | 0.0 | 84.19 Neigh | 0.025427 | 0.025427 | 0.025427 | 0.0 | 4.12 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 2.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.05352 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137531 -507.01804 -507.01804 -0.40266595 -63.08216 -74.420157 136.29432 -507.01804 0 137600 -507.01817 -507.01817 -10.257124 -12.158483 -10.175502 -8.4373883 -507.01817 0 137700 -507.01817 -507.01817 0.36892316 1.6622584 -1.6580928 1.1026039 -507.01817 0 137800 -507.01817 -507.01817 -1.6748564 -0.73111622 -1.3034215 -2.9900315 -507.01817 0 137900 -507.01817 -507.01817 0.042902376 0.18066767 0.036683807 -0.088644348 -507.01817 0 138000 -507.01817 -507.01817 4.9739873e-05 0.00019829851 0.0018459447 -0.0018950235 -507.01817 0 138100 -507.01817 -507.01817 1.2090518e-07 4.4169639e-06 9.7577002e-07 -5.0300184e-06 -507.01817 0 138200 -507.01817 -507.01817 -1.2187758e-08 -1.2802664e-09 6.9696955e-09 -4.2252702e-08 -507.01817 0 138300 -507.01817 -507.01817 -2.1051227e-08 1.2432461e-08 -8.763589e-08 1.2049749e-08 -507.01817 0 138394 -507.01817 -507.01817 -3.2806371e-09 -2.8680826e-09 -3.830841e-09 -3.1429876e-09 -507.01817 0 Loop time of 1.06219 on 1 procs for 863 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 = -507.018035261 -507.018169355 -507.018169355 Force two-norm initial, final = 0.141463 4.82028e-12 Force max component initial, final = 0.10781 3.03044e-12 Final line search alpha, max atom move = 1 3.03044e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92195 | 0.92195 | 0.92195 | 0.0 | 86.80 Neigh | 0.012634 | 0.012634 | 0.012634 | 0.0 | 1.19 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 2.39 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.1011 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138394 -507.01533 -507.01533 7.2940952 36.348191 -44.176519 29.710613 -507.01533 0 138400 -507.01533 -507.01533 1.4367055 0.80233535 2.8827066 0.62507451 -507.01533 0 138500 -507.01534 -507.01534 -0.02290176 0.34880797 -0.11918349 -0.29832976 -507.01534 0 138600 -507.01534 -507.01534 -0.0043202251 0.00013420304 0.010555137 -0.023650015 -507.01534 0 138700 -507.01534 -507.01534 0.00088530325 -0.0065191159 0.0055042383 0.0036707873 -507.01534 0 138800 -507.01534 -507.01534 4.8852968e-07 4.405695e-06 5.0274141e-07 -3.4428474e-06 -507.01534 0 138900 -507.01534 -507.01534 -1.3957885e-08 -2.6839876e-08 -5.3368004e-08 3.8334224e-08 -507.01534 0 138938 -507.01534 -507.01534 9.3889511e-09 3.2936338e-08 1.7944459e-08 -2.2713943e-08 -507.01534 0 Loop time of 0.578191 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.01532873 -507.015336306 -507.015336306 Force two-norm initial, final = 0.0522941 3.54272e-11 Force max component initial, final = 0.0349464 2.60546e-11 Final line search alpha, max atom move = 1 2.60546e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50917 | 0.50917 | 0.50917 | 0.0 | 88.06 Neigh | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.14 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 2.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05136 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 138938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138938 -507.03043 -507.03043 11.210362 133.84514 -12.263323 -87.950727 -507.03043 0 139000 -507.0305 -507.0305 6.4103332 3.2953181 2.0026332 13.933048 -507.0305 0 139100 -507.03051 -507.03051 0.58965264 0.040471344 0.84701259 0.881474 -507.03051 0 139200 -507.03051 -507.03051 -0.42221906 0.019485994 -0.65078342 -0.63535976 -507.03051 0 139300 -507.03051 -507.03051 0.035966677 0.035127191 0.033853019 0.038919821 -507.03051 0 139400 -507.03051 -507.03051 0.00089330887 0.0008970586 0.00081201587 0.00097085214 -507.03051 0 139500 -507.03051 -507.03051 1.2491022e-06 5.0722146e-06 -2.4276004e-06 1.1026924e-06 -507.03051 0 139600 -507.03051 -507.03051 1.8988522e-09 5.3023589e-09 -8.7314708e-10 1.2673448e-09 -507.03051 0 139700 -507.03051 -507.03051 -1.0867338e-08 -1.0472787e-08 -5.2871884e-09 -1.6842039e-08 -507.03051 0 139800 -507.03051 -507.03051 -2.0173998e-09 -1.2329105e-08 3.6615339e-09 2.6153714e-09 -507.03051 0 139833 -507.03051 -507.03051 7.5385622e-11 -3.5097379e-09 3.8496694e-09 -1.137746e-10 -507.03051 0 Loop time of 0.891962 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.030429576 -507.030506671 -507.030506671 Force two-norm initial, final = 0.132605 4.46229e-12 Force max component initial, final = 0.105882 3.04536e-12 Final line search alpha, max atom move = 1 3.04536e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77921 | 0.77921 | 0.77921 | 0.0 | 87.36 Neigh | 0.010068 | 0.010068 | 0.010068 | 0.0 | 1.13 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 2.79 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.0767 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139833 -507.06541 -507.06541 9.9347704 233.58411 17.244459 -221.02426 -507.06541 0 139900 -507.06576 -507.06576 4.6899244 9.9743768 5.7921661 -1.6967697 -507.06576 0 140000 -507.06577 -507.06577 1.2786379 1.6372323 1.4711003 0.72758099 -507.06577 0 140100 -507.06577 -507.06577 -0.021441695 0.11028253 -0.27351964 0.098912018 -507.06577 0 140200 -507.06577 -507.06577 0.055481763 0.058010216 0.02781442 0.080620654 -507.06577 0 140300 -507.06577 -507.06577 -0.00014451711 -0.00011594096 -1.6690436e-05 -0.00030091994 -507.06577 0 140400 -507.06577 -507.06577 5.3339811e-07 7.1615444e-07 5.152915e-07 3.6874839e-07 -507.06577 0 140500 -507.06577 -507.06577 -2.4743997e-09 -3.9864286e-09 1.3252531e-09 -4.7620235e-09 -507.06577 0 140600 -507.06577 -507.06577 -1.1486091e-09 7.2535269e-10 -3.9322642e-09 -2.3891563e-10 -507.06577 0 140602 -507.06577 -507.06577 -2.5638589e-09 -4.8970826e-09 4.8938466e-10 -3.2838786e-09 -507.06577 0 Loop time of 0.816931 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.065410276 -507.065768996 -507.065768996 Force two-norm initial, final = 0.266748 4.92817e-12 Force max component initial, final = 0.184775 3.87316e-12 Final line search alpha, max atom move = 1 3.87316e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70581 | 0.70581 | 0.70581 | 0.0 | 86.40 Neigh | 0.016362 | 0.016362 | 0.016362 | 0.0 | 2.00 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 2.82 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.07072 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140602 -507.12131 -507.12131 30.264525 386.69437 48.932357 -344.83315 -507.12131 0 140700 -507.1221 -507.1221 -8.9202672 -7.8385897 -12.444663 -6.4775492 -507.1221 0 140800 -507.1221 -507.1221 -0.22016992 0.70044881 -3.1504124 1.7894539 -507.1221 0 140900 -507.1221 -507.1221 1.2199914 -0.026833161 -0.54195608 4.2287634 -507.1221 0 141000 -507.1221 -507.1221 -1.8133053 -0.62016785 -2.1150214 -2.7047267 -507.1221 0 141100 -507.1221 -507.1221 0.18549307 0.077220667 0.97608216 -0.49682361 -507.1221 0 141200 -507.1221 -507.1221 0.3151302 0.21678617 0.35377758 0.37482686 -507.1221 0 141300 -507.12211 -507.12211 0.0030726696 0.0023957504 -0.020983905 0.027806163 -507.12211 0 141400 -507.12211 -507.12211 -2.5974292e-05 0.0014141973 9.5400811e-05 -0.001587521 -507.12211 0 141500 -507.12211 -507.12211 4.1204287e-07 -5.7240209e-07 -7.8492444e-07 2.5934551e-06 -507.12211 0 141600 -507.12211 -507.12211 -1.5646541e-08 -2.4575163e-08 -2.8733509e-08 6.3690486e-09 -507.12211 0 141700 -507.12211 -507.12211 6.7199049e-10 -2.7495562e-09 -3.0202256e-09 7.7857532e-09 -507.12211 0 141749 -507.12211 -507.12211 -4.0391136e-09 -5.2675741e-09 -4.5485785e-09 -2.3011882e-09 -507.12211 0 Loop time of 1.15216 on 1 procs for 1147 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 = -507.121312017 -507.122105001 -507.122105001 Force two-norm initial, final = 0.427741 6.00855e-12 Force max component initial, final = 0.305857 4.1654e-12 Final line search alpha, max atom move = 1 4.1654e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 86.82 Neigh | 0.019228 | 0.019228 | 0.019228 | 0.0 | 1.67 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 2.81 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.10 Other | | 0.09878 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141749 -507.19728 -507.19728 43.112782 526.24874 71.579392 -468.48979 -507.19728 0 141800 -507.19857 -507.19857 -11.864232 -39.905204 16.691819 -12.37931 -507.19857 0 141900 -507.19866 -507.19866 -1.1374057 5.0803275 -11.287071 2.7945263 -507.19866 0 142000 -507.19866 -507.19866 0.16470381 0.56551284 -0.18165482 0.11025339 -507.19866 0 142100 -507.19866 -507.19866 -0.018597171 -0.039141588 -0.024403439 0.0077535136 -507.19866 0 142200 -507.19866 -507.19866 9.3092838e-05 7.2464483e-05 8.9643735e-05 0.0001171703 -507.19866 0 142300 -507.19866 -507.19866 1.2712891e-07 1.5012251e-07 1.153031e-07 1.1596112e-07 -507.19866 0 142400 -507.19866 -507.19866 6.6545968e-09 4.4006658e-09 1.6168083e-08 -6.0495876e-10 -507.19866 0 142410 -507.19866 -507.19866 -1.1527379e-08 -1.6591697e-08 -8.8435587e-09 -9.1468824e-09 -507.19866 0 Loop time of 0.718582 on 1 procs for 661 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 = -507.197278437 -507.198660279 -507.198660279 Force two-norm initial, final = 0.580575 1.7024e-11 Force max component initial, final = 0.416177 1.31172e-11 Final line search alpha, max atom move = 1 1.31172e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6091 | 0.6091 | 0.6091 | 0.0 | 84.76 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 3.59 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 2.93 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.10 Other | | 0.06179 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142410 -507.29138 -507.29138 28.290559 611.61695 75.699009 -602.44428 -507.29138 0 142500 -507.29355 -507.29355 11.369662 10.047851 12.026825 12.034311 -507.29355 0 142600 -507.29356 -507.29356 0.12531041 -1.3716613 2.6680234 -0.92043083 -507.29356 0 142700 -507.29356 -507.29356 0.10429277 0.026277114 0.098138868 0.18846234 -507.29356 0 142800 -507.29356 -507.29356 -2.0697225e-05 0.00037711038 0.00041955497 -0.00085875702 -507.29356 0 142897 -507.29356 -507.29356 -2.3319385e-08 -1.8044402e-09 -2.3771971e-08 -4.4381743e-08 -507.29356 0 Loop time of 0.551839 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 = -507.291379403 -507.293561313 -507.293561313 Force two-norm initial, final = 0.707888 4.76736e-11 Force max component initial, final = 0.483604 3.50948e-11 Final line search alpha, max atom move = 1 3.50948e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45881 | 0.45881 | 0.45881 | 0.0 | 83.14 Neigh | 0.02897 | 0.02897 | 0.02897 | 0.0 | 5.25 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.10 Other | | 0.04702 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142897 -507.40145 -507.40145 -21.792851 629.7039 69.942018 -765.02447 -507.40145 0 142900 -507.40232 -507.40232 709.34233 97.8264 1710.8667 319.33389 -507.40232 0 143000 -507.4047 -507.4047 -1.4554602 9.2821862 5.9031327 -19.551699 -507.4047 0 143100 -507.40473 -507.40473 -1.7038868 -1.9641802 -8.4734604 5.3259802 -507.40473 0 143200 -507.40473 -507.40473 1.5976502 -0.88845022 0.53737042 5.1440303 -507.40473 0 143300 -507.40474 -507.40474 0.048699185 0.91904186 -1.5655311 0.79258675 -507.40474 0 143400 -507.40474 -507.40474 -6.4271706e-05 -0.00022627763 -0.00019343656 0.00022689906 -507.40474 0 143500 -507.40474 -507.40474 -1.2684793e-06 -2.2212665e-05 1.5121879e-06 1.6895039e-05 -507.40474 0 143575 -507.40474 -507.40474 6.8051861e-08 4.1638377e-08 1.5733461e-07 5.1825943e-09 -507.40474 0 Loop time of 0.761718 on 1 procs for 678 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 = -507.401449004 -507.404736161 -507.404736161 Force two-norm initial, final = 0.819064 1.35118e-10 Force max component initial, final = 0.604775 1.24359e-10 Final line search alpha, max atom move = 1 1.24359e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61138 | 0.61138 | 0.61138 | 0.0 | 80.26 Neigh | 0.064439 | 0.064439 | 0.064439 | 0.0 | 8.46 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 3.11 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.09 Other | | 0.06137 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 138 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143575 -507.52592 -507.52592 -112.67142 580.3851 68.198623 -986.59799 -507.52592 0 143600 -507.53028 -507.53028 39.22016 -30.155032 95.825172 51.99034 -507.53028 0 143700 -507.5308 -507.5308 -14.765467 -14.505136 -19.499046 -10.292217 -507.5308 0 143800 -507.53081 -507.53081 0.93044237 2.9291849 -0.69603377 0.55817598 -507.53081 0 143900 -507.53081 -507.53081 -0.0066250579 -0.008793566 -0.0049051735 -0.0061764342 -507.53081 0 143931 -507.53081 -507.53081 0.00054168465 -0.00023849903 0.000713906 0.001149647 -507.53081 0 Loop time of 0.39958 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52592401 -507.530808704 -507.530808704 Force two-norm initial, final = 0.947563 2.8926e-06 Force max component initial, final = 0.779728 9.08661e-07 Final line search alpha, max atom move = 1 9.08661e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32413 | 0.32413 | 0.32413 | 0.0 | 81.12 Neigh | 0.029386 | 0.029386 | 0.029386 | 0.0 | 7.35 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 3.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03305 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143931 -507.6648 -507.6648 -232.20589 467.96303 60.441893 -1225.0226 -507.6648 0 144000 -507.67137 -507.67137 13.374905 -24.240793 14.107854 50.257653 -507.67137 0 144100 -507.67152 -507.67152 -4.5500824 -7.752256 -2.2827096 -3.6152815 -507.67152 0 144200 -507.67152 -507.67152 -3.2181577 -3.8003763 -1.4095529 -4.444544 -507.67152 0 144300 -507.67152 -507.67152 -0.94375046 0.48422662 -6.3535467 3.0380687 -507.67152 0 144400 -507.67153 -507.67153 -0.21870783 -0.1190566 -0.28589124 -0.25117566 -507.67153 0 144500 -507.67153 -507.67153 -0.023676969 -0.059857811 -0.033596828 0.022423732 -507.67153 0 144587 -507.67153 -507.67153 0.026045376 0.053821615 0.01739749 0.0069170244 -507.67153 0 Loop time of 0.725133 on 1 procs for 656 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 = -507.664801178 -507.671525023 -507.671525023 Force two-norm initial, final = 1.08548 4.98402e-05 Force max component initial, final = 0.967826 4.2497e-05 Final line search alpha, max atom move = 1 4.2497e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59507 | 0.59507 | 0.59507 | 0.0 | 82.06 Neigh | 0.04684 | 0.04684 | 0.04684 | 0.0 | 6.46 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 3.06 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.06023 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144587 -507.81765 -507.81765 -298.33548 357.6683 64.528355 -1317.2031 -507.81765 0 144600 -507.82332 -507.82332 64.374826 45.828038 55.18238 92.114061 -507.82332 0 144700 -507.8245 -507.8245 1.76238 1.5235714 2.4722296 1.2913389 -507.8245 0 144800 -507.8245 -507.8245 -4.1263118 -5.9412935 -4.1175991 -2.3200429 -507.8245 0 144900 -507.8245 -507.8245 0.57017276 -0.26154654 1.4480323 0.52403256 -507.8245 0 145000 -507.8245 -507.8245 -0.16817318 -0.16665478 -0.27741672 -0.060448026 -507.8245 0 145100 -507.8245 -507.8245 0.036553417 0.026581911 0.043032166 0.040046175 -507.8245 0 145200 -507.8245 -507.8245 -0.020377006 -0.034019123 -0.022970328 -0.004141568 -507.8245 0 145300 -507.8245 -507.8245 -0.00089571862 -0.0033849991 0.0011513344 -0.00045349114 -507.8245 0 145400 -507.8245 -507.8245 1.2056616e-07 4.463904e-07 1.1185925e-07 -1.9655116e-07 -507.8245 0 145500 -507.8245 -507.8245 3.1770725e-08 1.700712e-08 6.7117125e-08 1.1187931e-08 -507.8245 0 145598 -507.8245 -507.8245 -1.010163e-08 -8.6165938e-09 -1.2836902e-08 -8.851395e-09 -507.8245 0 Loop time of 1.09436 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.817646481 -507.82450169 -507.82450169 Force two-norm initial, final = 1.13039 1.41647e-11 Force max component initial, final = 1.04022 1.01342e-11 Final line search alpha, max atom move = 1 1.01342e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93456 | 0.93456 | 0.93456 | 0.0 | 85.40 Neigh | 0.030171 | 0.030171 | 0.030171 | 0.0 | 2.76 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 2.91 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.10 Other | | 0.09648 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145598 -507.97421 -507.97421 -248.904 301.73624 122.46691 -1170.9152 -507.97421 0 145600 -507.97451 -507.97451 -192.40905 -293.94157 -281.84097 -1.4446015 -507.97451 0 145700 -507.97898 -507.97898 0.32004369 16.02258 -15.921107 0.85865797 -507.97898 0 145800 -507.97903 -507.97903 -8.065615 -3.7187463 -11.482191 -8.9959079 -507.97903 0 145900 -507.97903 -507.97903 0.96633214 2.6096464 0.61495228 -0.32560226 -507.97903 0 146000 -507.97903 -507.97903 0.092808438 0.038808822 0.13696945 0.10264704 -507.97903 0 146100 -507.97903 -507.97903 0.00027522586 0.0011122254 0.00057429649 -0.00086084436 -507.97903 0 146200 -507.97903 -507.97903 2.855888e-06 2.6957225e-05 -7.7947413e-06 -1.059482e-05 -507.97903 0 146300 -507.97903 -507.97903 -6.6859683e-08 -1.0584257e-07 -4.6130056e-08 -4.8606427e-08 -507.97903 0 146400 -507.97903 -507.97903 1.1425938e-08 1.833535e-08 1.2265362e-08 3.677103e-09 -507.97903 0 146492 -507.97903 -507.97903 -9.0439876e-12 -7.4313901e-09 2.4159214e-10 7.162666e-09 -507.97903 0 Loop time of 0.983864 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974207182 -507.979026939 -507.979026939 Force two-norm initial, final = 1.00394 9.09074e-12 Force max component initial, final = 0.924357 5.86426e-12 Final line search alpha, max atom move = 1 5.86426e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81733 | 0.81733 | 0.81733 | 0.0 | 83.07 Neigh | 0.051636 | 0.051636 | 0.051636 | 0.0 | 5.25 Comm | 0.030047 | 0.030047 | 0.030047 | 0.0 | 3.05 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.10 Other | | 0.08368 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146492 -508.12098 -508.12098 -269.60667 127.69705 159.10956 -1095.6266 -508.12098 0 146500 -508.12379 -508.12379 101.05856 151.75165 174.47675 -23.05272 -508.12379 0 146600 -508.12472 -508.12472 -14.991476 -3.7065553 -3.5936154 -37.674257 -508.12472 0 146700 -508.12478 -508.12478 -3.7321372 -1.1864057 -1.1735895 -8.8364162 -508.12478 0 146800 -508.12479 -508.12479 0.50987814 -0.15421395 -0.1859008 1.8697492 -508.12479 0 146900 -508.12479 -508.12479 -0.42685602 -0.49788836 -0.97126564 0.18858593 -508.12479 0 147000 -508.12479 -508.12479 -0.078344911 -0.09434497 -0.18595343 0.045263671 -508.12479 0 147100 -508.12479 -508.12479 -0.11183432 0.069198723 -0.033573997 -0.37112768 -508.12479 0 147200 -508.12479 -508.12479 0.0060655284 0.11178063 0.10557833 -0.19916238 -508.12479 0 147300 -508.12479 -508.12479 -5.4453743e-05 -0.00044359634 0.0003030816 -2.2846488e-05 -508.12479 0 147400 -508.12479 -508.12479 -2.0457254e-08 -2.4110309e-07 -1.2336826e-07 3.0309958e-07 -508.12479 0 147500 -508.12479 -508.12479 -4.5717229e-09 -1.0542801e-08 -7.4554189e-09 4.2830507e-09 -508.12479 0 147600 -508.12479 -508.12479 -2.6690404e-10 1.5683932e-09 1.6977558e-09 -4.0668612e-09 -508.12479 0 147662 -508.12479 -508.12479 7.475541e-10 -1.5356828e-10 1.915623e-09 4.8060763e-10 -508.12479 0 Loop time of 1.33584 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.120980025 -508.124787615 -508.124787615 Force two-norm initial, final = 0.918879 1.94211e-12 Force max component initial, final = 0.864713 1.51147e-12 Final line search alpha, max atom move = 1 1.51147e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 76.53 Neigh | 0.16597 | 0.16597 | 0.16597 | 0.0 | 12.42 Comm | 0.044297 | 0.044297 | 0.044297 | 0.0 | 3.32 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.08 Other | | 0.1019 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 350 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147662 -508.25142 -508.25142 -290.81231 -110.01349 236.533 -998.95644 -508.25142 0 147700 -508.25398 -508.25398 -95.506958 -18.246716 -151.98623 -116.28793 -508.25398 0 147800 -508.2542 -508.2542 21.778852 0.24968832 56.84405 8.2428185 -508.2542 0 147900 -508.25421 -508.25421 0.4942199 -0.72234428 1.1804731 1.0245309 -508.25421 0 148000 -508.25421 -508.25421 0.0043793207 0.0060474307 -0.022237866 0.029328397 -508.25421 0 148100 -508.25421 -508.25421 -5.072384e-06 -1.4297919e-07 1.3251828e-05 -2.8326001e-05 -508.25421 0 148200 -508.25421 -508.25421 7.2254688e-09 3.0592775e-08 8.1648642e-08 -9.0565011e-08 -508.25421 0 148249 -508.25421 -508.25421 -2.1630025e-09 -1.0666268e-09 -9.065815e-10 -4.5157991e-09 -508.25421 0 Loop time of 0.636556 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251417916 -508.254212965 -508.254212965 Force two-norm initial, final = 0.845545 6.01228e-12 Force max component initial, final = 0.788253 3.56378e-12 Final line search alpha, max atom move = 1 3.56378e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 82.18 Neigh | 0.040129 | 0.040129 | 0.040129 | 0.0 | 6.30 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 3.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.0531 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148249 -508.3586 -508.3586 -299.6386 -371.28253 321.19087 -848.82414 -508.3586 0 148300 -508.3604 -508.3604 -16.067274 -32.438551 -21.755608 5.9923372 -508.3604 0 148400 -508.36047 -508.36047 -7.6965216 -6.6273908 -1.0411795 -15.420994 -508.36047 0 148500 -508.36047 -508.36047 0.54793504 0.370128 -2.4526157 3.7262929 -508.36047 0 148600 -508.36047 -508.36047 -0.65167949 -0.57996523 -0.5284443 -0.84662894 -508.36047 0 148700 -508.36047 -508.36047 -0.047836239 0.26112333 -0.071130995 -0.33350105 -508.36047 0 148800 -508.36047 -508.36047 -0.082336427 -0.094233602 0.090212303 -0.24298798 -508.36047 0 148900 -508.36047 -508.36047 -0.0087101829 0.052923915 -0.0091592472 -0.069895216 -508.36047 0 149000 -508.36047 -508.36047 -0.0028539264 -0.0041307344 -0.0038900363 -0.00054100849 -508.36047 0 149100 -508.36047 -508.36047 -6.5614156e-09 -8.3571351e-08 1.1211559e-07 -4.8228487e-08 -508.36047 0 149169 -508.36047 -508.36047 -3.4547311e-09 -1.0946523e-08 1.3568624e-08 -1.2986295e-08 -508.36047 0 Loop time of 0.999339 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.358598079 -508.360469977 -508.360469977 Force two-norm initial, final = 0.794063 1.87991e-11 Force max component initial, final = 0.669662 1.07005e-11 Final line search alpha, max atom move = 1 1.07005e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82964 | 0.82964 | 0.82964 | 0.0 | 83.02 Neigh | 0.054493 | 0.054493 | 0.054493 | 0.0 | 5.45 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 2.99 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.08426 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149169 -508.43722 -508.43722 -261.77289 -553.6725 389.68694 -621.33311 -508.43722 0 149200 -508.43819 -508.43819 16.892614 89.250338 -51.856539 13.284043 -508.43819 0 149300 -508.43824 -508.43824 2.9762323 3.3678626 3.4985625 2.0622719 -508.43824 0 149400 -508.43824 -508.43824 0.87809101 -1.3880173 -0.79114808 4.8134384 -508.43824 0 149500 -508.43824 -508.43824 0.33224895 -0.74684144 -1.0800262 2.8236145 -508.43824 0 149600 -508.43824 -508.43824 -0.19204183 -0.11313042 -0.58941175 0.12641669 -508.43824 0 149700 -508.43824 -508.43824 -0.48737781 -0.43647196 -0.54614624 -0.47951521 -508.43824 0 149800 -508.43824 -508.43824 -0.27302537 -0.36519954 -0.0075672201 -0.44630936 -508.43824 0 149900 -508.43824 -508.43824 -0.29142605 -0.47516115 -0.090876247 -0.30824075 -508.43824 0 150000 -508.43824 -508.43824 -0.00010219321 -9.2122648e-05 -0.00013123054 -8.322643e-05 -508.43824 0 150043 -508.43824 -508.43824 6.2134464e-06 -6.8858505e-07 1.3313597e-05 6.015327e-06 -508.43824 0 Loop time of 0.901497 on 1 procs for 874 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 = -508.437220889 -508.438244921 -508.438244921 Force two-norm initial, final = 0.735481 1.61046e-08 Force max component initial, final = 0.490101 1.04974e-08 Final line search alpha, max atom move = 1 1.04974e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78142 | 0.78142 | 0.78142 | 0.0 | 86.68 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 1.76 Comm | 0.025779 | 0.025779 | 0.025779 | 0.0 | 2.86 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07735 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150043 -508.48334 -508.48334 -155.79934 -604.3859 449.65384 -312.66597 -508.48334 0 150100 -508.48368 -508.48368 1.7473366 0.92516325 1.3184942 2.9983522 -508.48368 0 150200 -508.48369 -508.48369 -0.98965208 3.287245 -1.4351158 -4.8210854 -508.48369 0 150300 -508.48369 -508.48369 0.00012165951 0.0007930912 0.00065208032 -0.001080193 -508.48369 0 150400 -508.48369 -508.48369 1.8285358e-07 -6.6481343e-05 0.00010299649 -3.5966584e-05 -508.48369 0 150500 -508.48369 -508.48369 9.3277351e-08 2.0625489e-07 1.2484699e-07 -5.1269828e-08 -508.48369 0 150600 -508.48369 -508.48369 1.4527105e-09 7.04087e-10 -1.5152539e-08 1.8806584e-08 -508.48369 0 150700 -508.48369 -508.48369 -2.3769831e-09 -2.8070513e-09 2.0128234e-10 -4.5251804e-09 -508.48369 0 150705 -508.48369 -508.48369 2.9732811e-09 4.1907239e-09 3.6160561e-09 1.1130632e-09 -508.48369 0 Loop time of 0.708529 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.483338989 -508.483691169 -508.483691169 Force two-norm initial, final = 0.646071 4.7939e-12 Force max component initial, final = 0.476662 3.3057e-12 Final line search alpha, max atom move = 1 3.3057e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 85.80 Neigh | 0.015403 | 0.015403 | 0.015403 | 0.0 | 2.17 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.06375 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 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 : 150705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150705 -508.49547 -508.49547 -9.9030538 -543.85167 503.16215 10.980358 -508.49547 0 150800 -508.49561 -508.49561 -0.92152652 5.4346309 -5.2013816 -2.9978289 -508.49561 0 150900 -508.49561 -508.49561 -0.12761972 -0.25417312 0.077320261 -0.2060063 -508.49561 0 151000 -508.49561 -508.49561 -0.026753686 -0.029707529 -0.025790645 -0.024762885 -508.49561 0 151100 -508.49561 -508.49561 3.7168499e-06 -1.8048396e-05 -2.6902594e-05 5.610154e-05 -508.49561 0 151200 -508.49561 -508.49561 -1.0128224e-06 -2.4788335e-06 -6.6135709e-08 -4.934979e-07 -508.49561 0 151300 -508.49561 -508.49561 -1.3590293e-08 2.8926313e-08 -9.2957237e-08 2.3260046e-08 -508.49561 0 151343 -508.49561 -508.49561 -2.5078455e-09 -3.7044089e-09 -1.1421854e-08 7.6027266e-09 -508.49561 0 Loop time of 0.646716 on 1 procs for 638 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 = -508.49546816 -508.49560778 -508.49560778 Force two-norm initial, final = 0.58475 1.36504e-11 Force max component initial, final = 0.428883 9.0049e-12 Final line search alpha, max atom move = 1 9.0049e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56643 | 0.56643 | 0.56643 | 0.0 | 87.59 Neigh | 0.0046451 | 0.0046451 | 0.0046451 | 0.0 | 0.72 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 2.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05665 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151343 -508.4576 -508.4576 136.95679 61.036339 64.427339 285.4067 -508.4576 0 151400 -508.45778 -508.45778 9.4257153 11.197219 6.7324619 10.347465 -508.45778 0 151500 -508.45778 -508.45778 0.5213797 -0.65733819 1.6498997 0.57157758 -508.45778 0 151600 -508.45778 -508.45778 0.94354792 1.4593076 0.37506305 0.99627316 -508.45778 0 151700 -508.45778 -508.45778 0.047189283 0.12828012 -0.16882994 0.18211767 -508.45778 0 151800 -508.45778 -508.45778 0.0034721984 0.0022681979 0.0063123735 0.0018360237 -508.45778 0 151848 -508.45778 -508.45778 2.6030225e-05 2.2895709e-05 1.1754663e-05 4.3440302e-05 -508.45778 0 Loop time of 0.526626 on 1 procs for 505 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 = -508.457600661 -508.457779992 -508.457779992 Force two-norm initial, final = 0.241729 1.27031e-07 Force max component initial, final = 0.225071 3.42568e-08 Final line search alpha, max atom move = 1 3.42568e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44848 | 0.44848 | 0.44848 | 0.0 | 85.16 Neigh | 0.017172 | 0.017172 | 0.017172 | 0.0 | 3.26 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.04515 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151848 -508.43578 -508.43578 121.66223 -476.06749 526.41202 314.64215 -508.43578 0 151900 -508.43615 -508.43615 4.7633476 -1.4832936 -1.946762 17.720098 -508.43615 0 152000 -508.43615 -508.43615 1.7945069 0.63760699 0.89755133 3.8483625 -508.43615 0 152100 -508.43616 -508.43616 0.15984468 0.41661225 0.64428545 -0.58136366 -508.43616 0 152200 -508.43616 -508.43616 0.054585648 0.20807606 0.23341622 -0.27773534 -508.43616 0 152300 -508.43616 -508.43616 -0.0006498647 0.00047544029 -0.0027210843 0.00029604989 -508.43616 0 152400 -508.43616 -508.43616 -7.1644899e-06 6.6497646e-05 -0.00013571087 4.7719755e-05 -508.43616 0 152500 -508.43616 -508.43616 -2.4362487e-06 -1.1405167e-05 -1.350825e-06 5.4472454e-06 -508.43616 0 152600 -508.43616 -508.43616 -7.0941687e-07 -8.9957984e-07 -7.9566254e-07 -4.3300823e-07 -508.43616 0 152699 -508.43616 -508.43616 1.0891273e-08 1.503512e-08 9.3769059e-10 1.6701007e-08 -508.43616 0 Loop time of 0.889303 on 1 procs for 851 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 = -508.435783749 -508.436155286 -508.436155286 Force two-norm initial, final = 0.616469 1.78941e-11 Force max component initial, final = 0.415159 1.3171e-11 Final line search alpha, max atom move = 1 1.3171e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75618 | 0.75618 | 0.75618 | 0.0 | 85.03 Neigh | 0.030203 | 0.030203 | 0.030203 | 0.0 | 3.40 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 2.93 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.10 Other | | 0.07587 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152699 -508.38562 -508.38562 157.37356 -451.20976 533.29496 390.03548 -508.38562 0 152700 -508.38573 -508.38573 -208.60871 -268.79125 -130.91204 -226.12285 -508.38573 0 152800 -508.38605 -508.38605 -0.8511431 -4.7760706 1.0601925 1.1624488 -508.38605 0 152900 -508.38605 -508.38605 -0.0071139286 -0.011444811 -0.013435696 0.0035387215 -508.38605 0 153000 -508.38605 -508.38605 -0.0025551938 -0.013357522 -0.0019445105 0.0076364505 -508.38605 0 153100 -508.38605 -508.38605 -2.7096409e-06 -6.5293968e-05 6.0365829e-05 -3.2007831e-06 -508.38605 0 153200 -508.38605 -508.38605 -5.9137685e-09 -6.4245765e-09 4.9733644e-10 -1.1814066e-08 -508.38605 0 153245 -508.38605 -508.38605 3.0255051e-09 -4.5242756e-09 8.049624e-09 5.551167e-09 -508.38605 0 Loop time of 0.629134 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.385619086 -508.386053268 -508.386053268 Force two-norm initial, final = 0.635706 9.42998e-12 Force max component initial, final = 0.420615 6.34787e-12 Final line search alpha, max atom move = 1 6.34787e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53497 | 0.53497 | 0.53497 | 0.0 | 85.03 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.02 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05603 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153245 -508.31123 -508.31123 172.15687 -422.3324 518.46688 420.33612 -508.31123 0 153300 -508.31168 -508.31168 -2.9621977 12.892688 13.75439 -35.533671 -508.31168 0 153400 -508.31169 -508.31169 -1.4454 -2.7011895 0.20157792 -1.8365883 -508.31169 0 153500 -508.31169 -508.31169 0.047968791 0.053597313 0.023089291 0.067219769 -508.31169 0 153600 -508.31169 -508.31169 0.60396441 0.3614272 0.46138503 0.98908099 -508.31169 0 153675 -508.31169 -508.31169 8.2928642e-05 0.00028977994 -0.00024964588 0.00020865187 -508.31169 0 Loop time of 0.478427 on 1 procs for 430 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 = -508.31122974 -508.311685804 -508.311685804 Force two-norm initial, final = 0.627864 8.76819e-07 Force max component initial, final = 0.408956 2.28651e-07 Final line search alpha, max atom move = 1 2.28651e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40569 | 0.40569 | 0.40569 | 0.0 | 84.80 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 3.52 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 2.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.10 Other | | 0.04152 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153675 -508.22163 -508.22163 243.39318 -284.97848 478.47082 536.68721 -508.22163 0 153700 -508.22235 -508.22235 21.317601 66.760459 -12.514454 9.7067974 -508.22235 0 153800 -508.22242 -508.22242 -0.58121802 0.36671021 -0.29061489 -1.8197494 -508.22242 0 153900 -508.22242 -508.22242 0.69413385 -1.9370118 0.19888297 3.8205304 -508.22242 0 154000 -508.22242 -508.22242 -0.25574669 0.57268871 1.3728486 -2.7127774 -508.22242 0 154100 -508.22242 -508.22242 -0.02199331 -0.10061763 0.047746742 -0.013109043 -508.22242 0 154200 -508.22242 -508.22242 0.015988279 0.0094368469 0.01984022 0.018687771 -508.22242 0 154300 -508.22242 -508.22242 -0.00014436244 -0.00032294049 -0.00013971402 2.9567184e-05 -508.22242 0 154400 -508.22242 -508.22242 -5.7352958e-08 2.7840339e-06 -2.216357e-07 -2.7344571e-06 -508.22242 0 154500 -508.22242 -508.22242 3.2220848e-09 1.3304431e-08 -1.6114955e-09 -2.0266809e-09 -508.22242 0 154574 -508.22242 -508.22242 -7.1180086e-10 -2.5485454e-09 -2.2214789e-09 2.6346218e-09 -508.22242 0 Loop time of 0.950594 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221630495 -508.222418812 -508.222418812 Force two-norm initial, final = 0.620108 4.7686e-12 Force max component initial, final = 0.42337 2.07834e-12 Final line search alpha, max atom move = 1 2.07834e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82276 | 0.82276 | 0.82276 | 0.0 | 86.55 Neigh | 0.01722 | 0.01722 | 0.01722 | 0.0 | 1.81 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 2.85 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.0824 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154574 -508.13324 -508.13324 367.83782 -25.122455 412.10797 716.52794 -508.13324 0 154600 -508.13477 -508.13477 105.95966 119.82315 92.584786 105.47104 -508.13477 0 154700 -508.13488 -508.13488 -0.14353731 0.29393283 -0.18523405 -0.53931072 -508.13488 0 154800 -508.13488 -508.13488 0.5438183 0.69082156 0.43478935 0.50584399 -508.13488 0 154900 -508.13488 -508.13488 -0.61951125 -0.30705639 -1.1598956 -0.3915817 -508.13488 0 155000 -508.13488 -508.13488 -0.24522013 -0.1886836 -0.28710234 -0.25987447 -508.13488 0 155100 -508.13488 -508.13488 -0.10439519 -0.031915592 -0.1967829 -0.084487079 -508.13488 0 155200 -508.13488 -508.13488 -0.0035330579 -0.0077531633 -0.0018376101 -0.0010084003 -508.13488 0 155300 -508.13488 -508.13488 -0.00051089282 0.0019193473 0.0012321698 -0.0046841956 -508.13488 0 155400 -508.13488 -508.13488 -7.3602733e-09 -4.4256587e-09 -1.4871585e-08 -2.783576e-09 -508.13488 0 155500 -508.13488 -508.13488 -3.3491201e-09 -5.4489852e-09 -6.5132947e-09 1.9149196e-09 -508.13488 0 155600 -508.13488 -508.13488 -2.248009e-09 1.7165138e-09 -8.7451742e-09 2.8463351e-10 -508.13488 0 155608 -508.13488 -508.13488 -2.7930025e-09 3.6319867e-09 -1.0571422e-08 -1.439572e-09 -508.13488 0 Loop time of 1.06544 on 1 procs for 1034 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 = -508.13323697 -508.134881309 -508.134881309 Force two-norm initial, final = 0.673086 9.44515e-12 Force max component initial, final = 0.565328 8.34214e-12 Final line search alpha, max atom move = 1 8.34214e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91949 | 0.91949 | 0.91949 | 0.0 | 86.30 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 2.21 Comm | 0.030167 | 0.030167 | 0.030167 | 0.0 | 2.83 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.10 Other | | 0.09096 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155608 -508.06175 -508.06175 340.92439 57.889858 318.67845 646.20485 -508.06175 0 155700 -508.0632 -508.0632 11.297557 25.922863 14.628908 -6.659101 -508.0632 0 155800 -508.0632 -508.0632 -0.53823159 -3.5037985 0.73162437 1.1574793 -508.0632 0 155900 -508.0632 -508.0632 0.076689259 -0.16691199 0.21996893 0.17701084 -508.0632 0 156000 -508.0632 -508.0632 -0.34907104 -0.31363423 -0.37471841 -0.35886047 -508.0632 0 156100 -508.0632 -508.0632 3.4202729e-06 2.7115792e-05 2.1905141e-05 -3.8760114e-05 -508.0632 0 156200 -508.0632 -508.0632 1.1103884e-08 1.8850209e-08 -3.7605485e-09 1.8221993e-08 -508.0632 0 156300 -508.0632 -508.0632 2.2506439e-09 3.9601294e-09 2.8615365e-09 -6.9734241e-11 -508.0632 0 156315 -508.0632 -508.0632 -1.0748666e-09 -3.2804392e-09 3.8054419e-10 -3.2470494e-10 -508.0632 0 Loop time of 0.708345 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.061750665 -508.063204917 -508.063204917 Force two-norm initial, final = 0.591025 3.32885e-12 Force max component initial, final = 0.509979 2.58954e-12 Final line search alpha, max atom move = 1 2.58954e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60525 | 0.60525 | 0.60525 | 0.0 | 85.45 Neigh | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.27 Comm | 0.020308 | 0.020308 | 0.020308 | 0.0 | 2.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.11 Other | | 0.05869 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 52 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 : 156315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156315 -508.01016 -508.01016 200.91236 -19.47885 207.05667 415.15925 -508.01016 0 156400 -508.01078 -508.01078 -5.2770884 -10.590051 -4.5858325 -0.65538143 -508.01078 0 156500 -508.01079 -508.01079 -1.6748744 -2.3256725 -2.0169034 -0.68204739 -508.01079 0 156600 -508.01079 -508.01079 -0.11314053 -0.048046363 -0.010195295 -0.28117994 -508.01079 0 156700 -508.01079 -508.01079 -0.015968635 -0.10916083 0.10041159 -0.03915666 -508.01079 0 156800 -508.01079 -508.01079 5.5676836e-06 3.0611151e-05 4.1906111e-05 -5.5814211e-05 -508.01079 0 156900 -508.01079 -508.01079 1.5846714e-08 -1.8144528e-08 5.272001e-08 1.296466e-08 -508.01079 0 157000 -508.01079 -508.01079 -3.375283e-09 -1.5213104e-08 -4.0921657e-09 9.1794206e-09 -508.01079 0 157074 -508.01079 -508.01079 1.2555133e-09 1.4253351e-09 1.6217951e-09 7.1940981e-10 -508.01079 0 Loop time of 0.825244 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.010157502 -508.010788819 -508.010788819 Force two-norm initial, final = 0.379847 2.91838e-12 Force max component initial, final = 0.327725 1.28041e-12 Final line search alpha, max atom move = 1 1.28041e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 85.23 Neigh | 0.02596 | 0.02596 | 0.02596 | 0.0 | 3.15 Comm | 0.023775 | 0.023775 | 0.023775 | 0.0 | 2.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.07124 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157074 -507.97724 -507.97724 60.594278 -83.528966 91.703142 173.60866 -507.97724 0 157100 -507.97735 -507.97735 6.7996622 -1.4046993 13.279992 8.5236936 -507.97735 0 157200 -507.97736 -507.97736 -5.5896747 -5.9694059 2.0718932 -12.871511 -507.97736 0 157300 -507.97736 -507.97736 -0.15712181 -0.58782298 0.16864109 -0.05218353 -507.97736 0 157400 -507.97736 -507.97736 -0.057001655 -0.35908091 0.088887742 0.099188197 -507.97736 0 157500 -507.97736 -507.97736 -0.00137824 -0.019428601 0.026766661 -0.011472779 -507.97736 0 157600 -507.97736 -507.97736 -0.00012961899 2.4143559e-05 0.0010549659 -0.0014679664 -507.97736 0 157700 -507.97736 -507.97736 -3.4319545e-05 -3.9341181e-05 -5.3484474e-05 -1.013298e-05 -507.97736 0 157800 -507.97736 -507.97736 -1.0515829e-07 2.8933587e-08 -1.6319834e-07 -1.8121013e-07 -507.97736 0 157900 -507.97736 -507.97736 -4.2862278e-08 -6.7919927e-08 1.5674824e-08 -7.6341733e-08 -507.97736 0 157924 -507.97736 -507.97736 -3.6842173e-09 -2.1620849e-09 -8.3097019e-09 -5.8086509e-10 -507.97736 0 Loop time of 0.865485 on 1 procs for 850 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 = -507.977238352 -507.97735754 -507.97735754 Force two-norm initial, final = 0.173407 7.37324e-12 Force max component initial, final = 0.137069 6.56095e-12 Final line search alpha, max atom move = 1 6.56095e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75768 | 0.75768 | 0.75768 | 0.0 | 87.54 Neigh | 0.0085394 | 0.0085394 | 0.0085394 | 0.0 | 0.99 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 2.76 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07429 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 157924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157924 -507.9628 -507.9628 -44.156693 -68.425557 -23.127431 -40.917092 -507.9628 0 158000 -507.96283 -507.96283 5.8222786 9.146066 3.8542514 4.4665184 -507.96283 0 158100 -507.96283 -507.96283 0.058787972 -1.8857322 0.19128947 1.8708067 -507.96283 0 158200 -507.96283 -507.96283 -0.44212151 0.25527408 -1.071863 -0.50977564 -507.96283 0 158300 -507.96283 -507.96283 -0.56081086 -0.55415854 -0.45879399 -0.66948004 -507.96283 0 158400 -507.96283 -507.96283 -0.00068724965 -0.00047635233 -0.00099651165 -0.00058888497 -507.96283 0 158500 -507.96283 -507.96283 -1.4111003e-05 -8.5267019e-06 -1.8920467e-05 -1.4885841e-05 -507.96283 0 158600 -507.96283 -507.96283 2.7052279e-08 -1.603781e-07 1.6099539e-07 8.0539544e-08 -507.96283 0 158700 -507.96283 -507.96283 -1.2452894e-08 -3.9368331e-08 -5.5590987e-09 7.5687488e-09 -507.96283 0 158736 -507.96283 -507.96283 -1.8273272e-09 1.5133364e-09 -5.762964e-09 -1.232354e-09 -507.96283 0 Loop time of 0.832946 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962795797 -507.962828228 -507.962828228 Force two-norm initial, final = 0.0698662 5.39702e-12 Force max component initial, final = 0.0540271 4.5501e-12 Final line search alpha, max atom move = 1 4.5501e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73234 | 0.73234 | 0.73234 | 0.0 | 87.92 Neigh | 0.0031762 | 0.0031762 | 0.0031762 | 0.0 | 0.38 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 2.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.07319 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158736 -507.96826 -507.96826 -146.42031 -72.438462 -134.77153 -232.05093 -507.96826 0 158800 -507.96859 -507.96859 -5.1647409 21.12435 -15.793981 -20.824591 -507.96859 0 158900 -507.9686 -507.9686 0.3963928 -2.8417304 1.3754711 2.6554377 -507.9686 0 159000 -507.9686 -507.9686 -0.17946438 -0.10495443 0.046701442 -0.48014015 -507.9686 0 159100 -507.9686 -507.9686 0.00019414919 -0.023430028 0.023895091 0.00011738398 -507.9686 0 159200 -507.9686 -507.9686 8.5361549e-07 -5.1645092e-06 3.8441311e-06 3.8812246e-06 -507.9686 0 159300 -507.9686 -507.9686 1.9546585e-08 -2.4771546e-07 1.3748477e-07 1.6887044e-07 -507.9686 0 159400 -507.9686 -507.9686 1.1250606e-08 1.1959034e-08 9.8266536e-09 1.1966131e-08 -507.9686 0 159438 -507.9686 -507.9686 -3.407494e-09 -8.3283344e-09 1.0836764e-09 -2.977824e-09 -507.9686 0 Loop time of 0.739472 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.968258061 -507.968600256 -507.968600256 Force two-norm initial, final = 0.232306 7.56026e-12 Force max component initial, final = 0.183215 6.57491e-12 Final line search alpha, max atom move = 1 6.57491e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.637 | 0.637 | 0.637 | 0.0 | 86.14 Neigh | 0.015439 | 0.015439 | 0.015439 | 0.0 | 2.09 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 2.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06489 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159438 -507.99565 -507.99565 -238.92681 -88.125208 -242.39981 -386.25542 -507.99565 0 159500 -507.99658 -507.99658 8.2871447 47.406158 -13.032429 -9.5122951 -507.99658 0 159600 -507.9966 -507.9966 -1.4464076 -1.0558938 -0.60445082 -2.6788781 -507.9966 0 159700 -507.9966 -507.9966 0.98934448 2.2280469 1.3150915 -0.575105 -507.9966 0 159800 -507.9966 -507.9966 -1.234633 -0.503771 -1.8251295 -1.3749985 -507.9966 0 159900 -507.9966 -507.9966 0.0021311926 -0.02680029 0.010461705 0.022732163 -507.9966 0 160000 -507.9966 -507.9966 0.00060270483 -0.01797833 0.026627151 -0.0068407069 -507.9966 0 160100 -507.9966 -507.9966 0.0009730594 0.0011009743 0.0010666269 0.00075157694 -507.9966 0 160200 -507.9966 -507.9966 -3.4513462e-05 -3.4056565e-05 -3.5027901e-05 -3.445592e-05 -507.9966 0 160287 -507.9966 -507.9966 8.2845289e-10 1.2586347e-09 1.6686978e-09 -4.4197388e-10 -507.9966 0 Loop time of 0.865227 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.995646927 -507.996604129 -507.996604129 Force two-norm initial, final = 0.38801 7.22105e-12 Force max component initial, final = 0.304924 1.75099e-12 Final line search alpha, max atom move = 1 1.75099e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74616 | 0.74616 | 0.74616 | 0.0 | 86.24 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 2.25 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 2.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.07373 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160287 -508.04467 -508.04467 -261.71369 -6.5621286 -337.88333 -440.69561 -508.04467 0 160300 -508.04576 -508.04576 55.364151 184.68848 -131.35494 112.75892 -508.04576 0 160400 -508.046 -508.046 -1.7677776 -7.9610995 0.39556407 2.2622025 -508.046 0 160500 -508.046 -508.046 -0.54447859 -0.64792207 -2.8580999 1.8725862 -508.046 0 160600 -508.046 -508.046 0.063035828 0.10665937 -0.034967067 0.11741518 -508.046 0 160700 -508.046 -508.046 -0.052890746 -0.064016808 -0.040236437 -0.054418992 -508.046 0 160800 -508.046 -508.046 -0.0041519711 -0.005318043 -0.0020091055 -0.0051287648 -508.046 0 160900 -508.046 -508.046 -2.1528604e-06 5.1580408e-05 -3.2538346e-05 -2.5500643e-05 -508.046 0 161000 -508.046 -508.046 2.3229133e-07 2.7142623e-06 -1.8989631e-06 -1.1842518e-07 -508.046 0 161100 -508.046 -508.046 6.0841438e-09 -1.6055082e-08 -7.5887191e-09 4.1896233e-08 -508.046 0 161107 -508.046 -508.046 -5.3845133e-09 1.8168155e-08 -8.1349144e-09 -2.618678e-08 -508.046 0 Loop time of 0.859559 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.044674007 -508.045997644 -508.045997644 Force two-norm initial, final = 0.464857 2.87691e-11 Force max component initial, final = 0.347819 2.06667e-11 Final line search alpha, max atom move = 1 2.06667e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73334 | 0.73334 | 0.73334 | 0.0 | 85.32 Neigh | 0.028976 | 0.028976 | 0.028976 | 0.0 | 3.37 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 2.87 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07153 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161107 -508.10592 -508.10592 -96.812266 326.34151 -413.98299 -202.79532 -508.10592 0 161200 -508.10646 -508.10646 1.1708381 11.962272 1.4482616 -9.8980195 -508.10646 0 161300 -508.10647 -508.10647 -0.20627781 -0.35095924 0.43483429 -0.70270847 -508.10647 0 161400 -508.10647 -508.10647 -0.77605496 -0.55207416 -0.57650825 -1.1995825 -508.10647 0 161500 -508.10647 -508.10647 -0.095459771 -0.31571946 0.85363161 -0.82429146 -508.10647 0 161600 -508.10647 -508.10647 -0.20024404 -0.21428731 -0.082315624 -0.30412918 -508.10647 0 161700 -508.10647 -508.10647 -0.0082489217 0.015312697 -0.044526037 0.0044665741 -508.10647 0 161800 -508.10647 -508.10647 -0.040109845 -0.069848586 -0.031038612 -0.019442336 -508.10647 0 161900 -508.10647 -508.10647 -6.2696159e-05 -5.8328645e-05 -5.4109534e-05 -7.5650298e-05 -508.10647 0 162000 -508.10647 -508.10647 1.4456456e-07 -1.2897567e-07 5.1901475e-07 4.3654595e-08 -508.10647 0 162100 -508.10647 -508.10647 4.1252443e-09 1.5272071e-09 8.0067972e-09 2.8417286e-09 -508.10647 0 162144 -508.10647 -508.10647 -4.4981021e-09 -4.5571562e-09 8.4449491e-10 -9.7816452e-09 -508.10647 0 Loop time of 1.28957 on 1 procs for 1037 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 = -508.10592338 -508.106469147 -508.106469147 Force two-norm initial, final = 0.458278 9.36256e-12 Force max component initial, final = 0.326655 7.71819e-12 Final line search alpha, max atom move = 1 7.71819e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 85.70 Neigh | 0.043732 | 0.043732 | 0.043732 | 0.0 | 3.39 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 2.52 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.08 Other | | 0.107 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162144 -508.16188 -508.16188 44.198946 583.88231 -471.47392 20.188445 -508.16188 0 162200 -508.16208 -508.16208 0.70291362 0.28977188 0.22303647 1.5959325 -508.16208 0 162300 -508.16208 -508.16208 -0.0053238924 0.057461597 -0.049954886 -0.023478388 -508.16208 0 162400 -508.16208 -508.16208 -0.00030363117 -0.00038352488 -0.00038721942 -0.0001401492 -508.16208 0 162500 -508.16208 -508.16208 1.9187426e-06 1.845902e-06 2.0987576e-06 1.8115683e-06 -508.16208 0 162503 -508.16208 -508.16208 4.2684854e-07 -1.6824931e-05 2.5384117e-07 1.7851636e-05 -508.16208 0 Loop time of 0.34416 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 = -508.1618756 -508.162078523 -508.162078523 Force two-norm initial, final = 0.594723 2.25876e-08 Force max component initial, final = 0.460671 1.40849e-08 Final line search alpha, max atom move = 1 1.40849e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 88.76 Neigh | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.25 Comm | 0.0090573 | 0.0090573 | 0.0090573 | 0.0 | 2.63 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.11 Other | | 0.02833 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162503 -508.20267 -508.20267 48.796447 638.87532 -510.34918 17.863196 -508.20267 0 162600 -508.20287 -508.20287 -1.5319415 1.284049 -4.0261121 -1.8537613 -508.20287 0 162700 -508.20287 -508.20287 0.67847876 0.1682699 1.2982325 0.56893386 -508.20287 0 162800 -508.20287 -508.20287 0.42903155 0.38953329 0.60439885 0.2931625 -508.20287 0 162900 -508.20287 -508.20287 -0.46805755 -0.51756091 -0.45991567 -0.42669607 -508.20287 0 163000 -508.20287 -508.20287 0.0043520465 0.0095465615 0.012837697 -0.0093281193 -508.20287 0 163100 -508.20287 -508.20287 3.7333954e-05 -0.00012166873 0.0001238905 0.0001097801 -508.20287 0 163200 -508.20287 -508.20287 -4.608329e-06 -6.5648799e-06 -2.7505467e-06 -4.5095604e-06 -508.20287 0 163300 -508.20287 -508.20287 -4.1210554e-08 -3.0666896e-08 -2.8224432e-08 -6.4740334e-08 -508.20287 0 163388 -508.20287 -508.20287 3.4253539e-09 -2.0849753e-09 4.2023305e-09 8.1587064e-09 -508.20287 0 Loop time of 0.874162 on 1 procs for 885 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 = -508.202670334 -508.202871143 -508.202871143 Force two-norm initial, final = 0.646827 8.62092e-12 Force max component initial, final = 0.504069 6.43735e-12 Final line search alpha, max atom move = 1 6.43735e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77521 | 0.77521 | 0.77521 | 0.0 | 88.68 Neigh | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Comm | 0.023469 | 0.023469 | 0.023469 | 0.0 | 2.68 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.07361 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163388 -508.2242 -508.2242 -11.875196 598.40134 -532.42219 -101.60475 -508.2242 0 163400 -508.22444 -508.22444 12.773155 11.885377 27.15599 -0.72190241 -508.22444 0 163500 -508.22446 -508.22446 -0.10223144 -1.3601044 -3.1181408 4.1715508 -508.22446 0 163600 -508.22446 -508.22446 0.15506243 1.2878966 -0.96286025 0.14015092 -508.22446 0 163700 -508.22446 -508.22446 0.20064172 -0.33199699 0.79184895 0.14207318 -508.22446 0 163800 -508.22446 -508.22446 0.61326086 0.4524344 0.80360413 0.58374406 -508.22446 0 163900 -508.22446 -508.22446 -0.034682891 -0.042014535 -0.008752167 -0.053281973 -508.22446 0 164000 -508.22446 -508.22446 0.0039740111 -0.0094151945 -0.0024865288 0.023823757 -508.22446 0 164100 -508.22446 -508.22446 0.00012187823 0.00010424301 7.9621015e-05 0.00018177066 -508.22446 0 164200 -508.22446 -508.22446 4.6188431e-05 4.4303267e-05 4.4923114e-05 4.9338912e-05 -508.22446 0 164300 -508.22446 -508.22446 -9.2591006e-11 -2.7648718e-09 6.7110139e-09 -4.2239152e-09 -508.22446 0 164318 -508.22446 -508.22446 -2.164996e-08 -3.7672023e-08 -1.5716924e-08 -1.1560932e-08 -508.22446 0 Loop time of 0.914514 on 1 procs for 930 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 = -508.224200006 -508.224457095 -508.224457095 Force two-norm initial, final = 0.63907 3.91746e-11 Force max component initial, final = 0.472145 2.97137e-11 Final line search alpha, max atom move = 1 2.97137e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80238 | 0.80238 | 0.80238 | 0.0 | 87.74 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 1.16 Comm | 0.024772 | 0.024772 | 0.024772 | 0.0 | 2.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.09 Other | | 0.07571 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164318 -508.22453 -508.22453 -57.745224 544.06707 -537.25577 -180.04697 -508.22453 0 164400 -508.22478 -508.22478 1.1606472 0.9107839 -4.6497032 7.2208609 -508.22478 0 164500 -508.22478 -508.22478 -1.5593591 -1.0885039 -3.5565343 -0.033039216 -508.22478 0 164600 -508.22478 -508.22478 -2.6463944 -2.8740419 -2.2382911 -2.8268501 -508.22478 0 164700 -508.22478 -508.22478 -0.62044607 0.058908706 -0.44881131 -1.4714356 -508.22478 0 164800 -508.22478 -508.22478 -0.0015981343 -0.012945448 0.0029914053 0.0051596396 -508.22478 0 164900 -508.22478 -508.22478 -3.4626896e-05 -1.6745617e-05 -9.4966287e-05 7.8312171e-06 -508.22478 0 165000 -508.22478 -508.22478 -4.0302428e-07 -6.5511132e-07 -1.1931752e-06 6.3921371e-07 -508.22478 0 165100 -508.22478 -508.22478 4.1649345e-09 -6.6883954e-10 -3.6825754e-09 1.6846219e-08 -508.22478 0 165174 -508.22478 -508.22478 -1.2014044e-08 3.5601808e-09 -2.2987338e-08 -1.6614974e-08 -508.22478 0 Loop time of 0.845366 on 1 procs for 856 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 = -508.22452536 -508.224781866 -508.224781866 Force two-norm initial, final = 0.621246 2.34639e-11 Force max component initial, final = 0.429262 1.81403e-11 Final line search alpha, max atom move = 1 1.81403e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73935 | 0.73935 | 0.73935 | 0.0 | 87.46 Neigh | 0.012534 | 0.012534 | 0.012534 | 0.0 | 1.48 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 2.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.0696 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165174 -508.20185 -508.20185 -51.952202 495.37975 -522.47519 -128.76117 -508.20185 0 165200 -508.20198 -508.20198 3.9778128 1.7720902 6.7296601 3.431688 -508.20198 0 165300 -508.20199 -508.20199 -0.91177748 -0.2899736 -1.8589693 -0.58638951 -508.20199 0 165400 -508.20199 -508.20199 0.7035421 0.8790688 0.80055746 0.43100005 -508.20199 0 165500 -508.20199 -508.20199 -0.032235761 -0.40430509 0.28425659 0.023341222 -508.20199 0 165600 -508.20199 -508.20199 0.0076309244 0.0021217592 0.010634861 0.010136153 -508.20199 0 165700 -508.20199 -508.20199 4.3167311e-06 -2.4599791e-05 4.0425836e-05 -2.8758509e-06 -508.20199 0 165800 -508.20199 -508.20199 5.4548066e-08 4.4225363e-08 4.6262521e-08 7.3156315e-08 -508.20199 0 165900 -508.20199 -508.20199 3.4502063e-09 8.2586399e-09 -3.4372376e-09 5.5292166e-09 -508.20199 0 Loop time of 0.71476 on 1 procs for 726 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 = -508.201845381 -508.201986436 -508.201986436 Force two-norm initial, final = 0.57732 9.54598e-12 Force max component initial, final = 0.412199 6.51348e-12 Final line search alpha, max atom move = 1 6.51348e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62727 | 0.62727 | 0.62727 | 0.0 | 87.76 Neigh | 0.0086689 | 0.0086689 | 0.0086689 | 0.0 | 1.21 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 2.72 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.05853 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165900 -508.15438 -508.15438 -7.2315597 402.50453 -482.05248 57.853268 -508.15438 0 166000 -508.15464 -508.15464 1.1811948 -1.6246658 7.1930134 -2.0247631 -508.15464 0 166100 -508.15464 -508.15464 -0.91079842 -1.1441806 -1.337212 -0.25100262 -508.15464 0 166200 -508.15464 -508.15464 -0.19671357 -0.24644613 -0.16540515 -0.17828944 -508.15464 0 166300 -508.15464 -508.15464 -0.0032845385 -0.055713901 0.055842858 -0.0099825722 -508.15464 0 166400 -508.15464 -508.15464 -8.2028099e-08 1.0730482e-06 1.0768625e-06 -2.395995e-06 -508.15464 0 166500 -508.15464 -508.15464 -8.7467342e-08 -2.1437021e-07 -1.1603984e-07 6.8008021e-08 -508.15464 0 166600 -508.15464 -508.15464 -2.1547819e-08 -2.6510474e-08 -2.3074146e-08 -1.5058836e-08 -508.15464 0 166615 -508.15464 -508.15464 -3.2328443e-10 -1.252228e-09 2.7761734e-10 4.757411e-12 -508.15464 0 Loop time of 0.727848 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.154378005 -508.154643419 -508.154643419 Force two-norm initial, final = 0.502577 3.08631e-12 Force max component initial, final = 0.380291 9.8769e-13 Final line search alpha, max atom move = 1 9.8769e-13 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63331 | 0.63331 | 0.63331 | 0.0 | 87.01 Neigh | 0.014647 | 0.014647 | 0.014647 | 0.0 | 2.01 Comm | 0.019693 | 0.019693 | 0.019693 | 0.0 | 2.71 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.10 Other | | 0.05935 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166615 -508.08255 -508.08255 53.237486 242.25239 -413.34748 330.80755 -508.08255 0 166700 -508.08353 -508.08353 -9.4760907 -0.6569206 -7.1502187 -20.621133 -508.08353 0 166800 -508.08354 -508.08354 -2.7699375 -5.9295975 0.41735352 -2.7975685 -508.08354 0 166900 -508.08354 -508.08354 -0.30964811 0.11081023 -0.37041344 -0.66934114 -508.08354 0 167000 -508.08354 -508.08354 0.0021102888 0.0060243077 -0.00092788073 0.0012344396 -508.08354 0 167100 -508.08354 -508.08354 -0.00013767927 -4.8471123e-05 -0.00023287116 -0.00013169551 -508.08354 0 167200 -508.08354 -508.08354 1.1608804e-07 3.2618106e-07 -2.0182683e-07 2.2390989e-07 -508.08354 0 167257 -508.08354 -508.08354 -1.578978e-08 -2.1842403e-08 1.0903743e-08 -3.6430681e-08 -508.08354 0 Loop time of 0.66749 on 1 procs for 642 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 = -508.082554672 -508.083538752 -508.083538752 Force two-norm initial, final = 0.481055 3.53828e-11 Force max component initial, final = 0.326095 2.87386e-11 Final line search alpha, max atom move = 1 2.87386e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5783 | 0.5783 | 0.5783 | 0.0 | 86.64 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 2.13 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 2.77 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.05572 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167257 -507.99012 -507.99012 116.97048 52.380002 -318.67092 617.20236 -507.99012 0 167300 -507.99231 -507.99231 -56.077725 -60.156657 -22.179376 -85.897141 -507.99231 0 167400 -507.99237 -507.99237 -7.5399509 -3.9424117 -12.530129 -6.1473123 -507.99237 0 167500 -507.99237 -507.99237 -1.0973984 -1.2462337 -0.37295249 -1.6730091 -507.99237 0 167600 -507.99237 -507.99237 0.47752356 -0.31644295 0.67566804 1.0733456 -507.99237 0 167700 -507.99237 -507.99237 -0.026654162 0.065418395 -0.035667319 -0.10971356 -507.99237 0 167800 -507.99237 -507.99237 -0.00017226229 0.00045087197 0.00033616266 -0.0013038215 -507.99237 0 167900 -507.99237 -507.99237 -4.9419829e-07 5.4575303e-06 -2.1945218e-06 -4.7456034e-06 -507.99237 0 168000 -507.99237 -507.99237 4.7830587e-08 6.612071e-08 4.033401e-08 3.7037041e-08 -507.99237 0 168100 -507.99237 -507.99237 -4.1481467e-09 9.221831e-11 -8.9038542e-09 -3.6328042e-09 -507.99237 0 168158 -507.99237 -507.99237 -1.0428444e-09 -2.6788001e-09 2.7592621e-11 -4.7732574e-10 -507.99237 0 Loop time of 0.903139 on 1 procs for 901 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 = -507.990123185 -507.992372654 -507.992372654 Force two-norm initial, final = 0.587573 2.93619e-12 Force max component initial, final = 0.486966 2.11393e-12 Final line search alpha, max atom move = 1 2.11393e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7816 | 0.7816 | 0.7816 | 0.0 | 86.54 Neigh | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.53 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.79 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.07245 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168158 -507.88304 -507.88304 148.9256 -127.10532 -238.60041 812.48255 -507.88304 0 168200 -507.88606 -507.88606 -13.249456 -21.760508 -19.641595 1.653734 -507.88606 0 168300 -507.88627 -507.88627 -11.976162 -11.301595 -10.345967 -14.280923 -507.88627 0 168400 -507.88627 -507.88627 -0.71954837 3.7907498 -2.6021727 -3.3472222 -507.88627 0 168500 -507.88627 -507.88627 0.74691863 0.66395978 1.528733 0.048063071 -507.88627 0 168600 -507.88627 -507.88627 -0.0033717024 0.0096106822 -0.046134119 0.026408329 -507.88627 0 168700 -507.88627 -507.88627 -0.00091991558 0.00099383487 -0.0025361239 -0.0012174577 -507.88627 0 168800 -507.88627 -507.88627 -9.0495427e-05 -0.00016232018 -7.057809e-05 -3.8588015e-05 -507.88627 0 168900 -507.88627 -507.88627 2.819484e-07 3.3974096e-07 2.5131541e-07 2.5478884e-07 -507.88627 0 169000 -507.88627 -507.88627 3.4928549e-09 -5.674124e-09 -1.3017227e-08 2.9169915e-08 -507.88627 0 169004 -507.88627 -507.88627 -1.1984473e-09 -1.2487991e-09 -4.2661399e-09 1.919597e-09 -507.88627 0 Loop time of 0.85588 on 1 procs for 846 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 = -507.883039212 -507.886274341 -507.886274341 Force two-norm initial, final = 0.718892 5.15516e-12 Force max component initial, final = 0.641157 3.36748e-12 Final line search alpha, max atom move = 1 3.36748e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73087 | 0.73087 | 0.73087 | 0.0 | 85.39 Neigh | 0.031561 | 0.031561 | 0.031561 | 0.0 | 3.69 Comm | 0.024023 | 0.024023 | 0.024023 | 0.0 | 2.81 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06842 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169004 -507.76518 -507.76518 128.95008 -287.65534 -209.60316 884.10874 -507.76518 0 169100 -507.7687 -507.7687 66.123552 63.261499 36.68992 98.419236 -507.7687 0 169200 -507.76875 -507.76875 1.5126214 0.29741778 9.3415858 -5.1011393 -507.76875 0 169300 -507.76875 -507.76875 0.056393654 0.57241535 -0.027130528 -0.37610386 -507.76875 0 169400 -507.76875 -507.76875 9.435044e-05 -0.0012546873 -0.0015770125 0.0031147511 -507.76875 0 169500 -507.76875 -507.76875 1.779064e-07 1.1171318e-07 3.5804893e-07 6.3957107e-08 -507.76875 0 169576 -507.76875 -507.76875 2.1507274e-09 3.0101472e-09 2.0082135e-10 3.2412136e-09 -507.76875 0 Loop time of 0.59579 on 1 procs for 572 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 = -507.765177181 -507.768754315 -507.768754315 Force two-norm initial, final = 0.794293 4.4369e-12 Force max component initial, final = 0.697839 2.55795e-12 Final line search alpha, max atom move = 1 2.55795e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47752 | 0.47752 | 0.47752 | 0.0 | 80.15 Neigh | 0.054799 | 0.054799 | 0.054799 | 0.0 | 9.20 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 3.05 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.09 Other | | 0.04463 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169576 -507.64094 -507.64094 166.07945 -359.6814 -150.2578 1008.1776 -507.64094 0 169600 -507.64522 -507.64522 -33.723485 -92.545303 61.423987 -70.049139 -507.64522 0 169700 -507.64575 -507.64575 3.2620832 -14.442315 10.334524 13.894041 -507.64575 0 169800 -507.64576 -507.64576 0.40530836 -0.92508782 1.2830765 0.85793635 -507.64576 0 169900 -507.64576 -507.64576 0.77413949 0.23400222 1.4399559 0.64846039 -507.64576 0 170000 -507.64576 -507.64576 0.0062981952 -0.014479379 -0.0041373743 0.037511339 -507.64576 0 170100 -507.64576 -507.64576 -0.021249576 -0.024303368 -0.021089402 -0.018355958 -507.64576 0 170200 -507.64576 -507.64576 -1.4569386e-05 -0.001568951 0.012403903 -0.01087866 -507.64576 0 170300 -507.64576 -507.64576 -6.4343445e-05 -0.00043987866 0.00031789736 -7.1049037e-05 -507.64576 0 170400 -507.64576 -507.64576 7.3409102e-07 1.9294725e-07 3.8743485e-07 1.621891e-06 -507.64576 0 170489 -507.64576 -507.64576 -3.186879e-08 -2.1844816e-08 -6.2119629e-09 -6.7549591e-08 -507.64576 0 Loop time of 0.985869 on 1 procs for 913 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 = -507.640940466 -507.645764645 -507.645764645 Force two-norm initial, final = 0.900421 6.082e-11 Force max component initial, final = 0.795957 5.33243e-11 Final line search alpha, max atom move = 1 5.33243e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83684 | 0.83684 | 0.83684 | 0.0 | 84.88 Neigh | 0.037536 | 0.037536 | 0.037536 | 0.0 | 3.81 Comm | 0.028217 | 0.028217 | 0.028217 | 0.0 | 2.86 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.08215 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170489 -507.52167 -507.52167 196.60907 -409.60481 -94.18964 1093.6217 -507.52167 0 170500 -507.52649 -507.52649 -65.560147 -71.041401 -66.336785 -59.302255 -507.52649 0 170600 -507.52768 -507.52768 -12.64679 19.954036 -9.1514493 -48.742958 -507.52768 0 170700 -507.5277 -507.5277 1.8320367 10.954467 4.3141302 -9.7724866 -507.5277 0 170800 -507.5277 -507.5277 3.3651084 0.44047348 8.4527126 1.2021391 -507.5277 0 170900 -507.5277 -507.5277 -0.023987197 -0.2929727 0.13566426 0.085346849 -507.5277 0 171000 -507.5277 -507.5277 -0.033624905 -0.041441148 -0.040484073 -0.018949494 -507.5277 0 171100 -507.5277 -507.5277 -1.595674e-05 -2.0683403e-05 -4.6038909e-05 1.8852091e-05 -507.5277 0 171200 -507.5277 -507.5277 -3.0659181e-06 -3.7604789e-06 -2.5753037e-06 -2.8619718e-06 -507.5277 0 171300 -507.5277 -507.5277 3.8096799e-10 -3.9460998e-08 2.5300491e-08 1.5303411e-08 -507.5277 0 171357 -507.5277 -507.5277 8.0452771e-10 6.534614e-09 -8.5212281e-09 4.4001973e-09 -507.5277 0 Loop time of 0.932148 on 1 procs for 868 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 = -507.521665168 -507.527702075 -507.527702075 Force two-norm initial, final = 0.978561 1.40037e-11 Force max component initial, final = 0.863697 6.73175e-12 Final line search alpha, max atom move = 1 6.73175e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74872 | 0.74872 | 0.74872 | 0.0 | 80.32 Neigh | 0.081331 | 0.081331 | 0.081331 | 0.0 | 8.73 Comm | 0.028776 | 0.028776 | 0.028776 | 0.0 | 3.09 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.07226 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171357 -507.41453 -507.41453 88.461396 -547.62352 -107.58852 920.59622 -507.41453 0 171400 -507.41904 -507.41904 -144.44041 -90.306646 -172.19772 -170.81686 -507.41904 0 171500 -507.41922 -507.41922 -0.72736434 11.024434 -8.5625422 -4.643985 -507.41922 0 171600 -507.41922 -507.41922 3.3876369 3.799506 5.327843 1.0355617 -507.41922 0 171700 -507.41922 -507.41922 -1.2467862 -1.5241253 -3.5131842 1.296951 -507.41922 0 171800 -507.41922 -507.41922 -0.076909083 0.049387662 -0.25281858 -0.027296336 -507.41922 0 171900 -507.41922 -507.41922 0.0072838331 0.007380551 0.0037178264 0.010753122 -507.41922 0 171901 -507.41922 -507.41922 -0.0042690843 -0.0027317455 -0.017523207 0.0074476998 -507.41922 0 Loop time of 0.546068 on 1 procs for 544 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 = -507.41452837 -507.419220356 -507.419220356 Force two-norm initial, final = 0.897625 1.52951e-05 Force max component initial, final = 0.727348 1.38477e-05 Final line search alpha, max atom move = 1 1.38477e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45736 | 0.45736 | 0.45736 | 0.0 | 83.75 Neigh | 0.028714 | 0.028714 | 0.028714 | 0.0 | 5.26 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 2.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04345 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171901 -507.31733 -507.31733 -13.447484 -627.51261 -128.10136 715.27152 -507.31733 0 172000 -507.32053 -507.32053 11.775251 -45.943722 29.562977 51.706498 -507.32053 0 172100 -507.32054 -507.32054 0.84692433 1.8015774 2.3671186 -1.627923 -507.32054 0 172200 -507.32054 -507.32054 -1.1507813 0.3758486 -1.3971437 -2.4310489 -507.32054 0 172300 -507.32054 -507.32054 -0.68320912 0.079930666 -1.0693523 -1.0602057 -507.32054 0 172400 -507.32054 -507.32054 -0.033661871 -0.044600939 -0.0017196511 -0.054665022 -507.32054 0 172500 -507.32054 -507.32054 -0.0060108045 -0.015763772 0.0073448701 -0.0096135114 -507.32054 0 172600 -507.32054 -507.32054 5.2304919e-05 0.0013623347 0.0010231386 -0.0022285586 -507.32054 0 172700 -507.32054 -507.32054 -7.9255348e-06 -8.5899581e-06 -7.4143033e-06 -7.7723429e-06 -507.32054 0 172800 -507.32054 -507.32054 -3.036969e-08 -5.0089381e-08 -3.7794294e-08 -3.2253963e-09 -507.32054 0 172900 -507.32054 -507.32054 1.5615938e-09 -4.8533945e-09 -6.9386128e-10 1.0232037e-08 -507.32054 0 172923 -507.32054 -507.32054 -6.8252823e-09 -3.421131e-09 -2.3265001e-09 -1.4728216e-08 -507.32054 0 Loop time of 1.01685 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.317330766 -507.320537274 -507.320537274 Force two-norm initial, final = 0.7966 1.22823e-11 Force max component initial, final = 0.565313 1.16395e-11 Final line search alpha, max atom move = 1 1.16395e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86413 | 0.86413 | 0.86413 | 0.0 | 84.98 Neigh | 0.039638 | 0.039638 | 0.039638 | 0.0 | 3.90 Comm | 0.029332 | 0.029332 | 0.029332 | 0.0 | 2.88 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.10 Other | | 0.08258 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172923 -507.2309 -507.2309 -78.049845 -630.21947 -146.9167 542.98664 -507.2309 0 173000 -507.23295 -507.23295 14.051918 0.40506071 24.324037 17.426656 -507.23295 0 173100 -507.233 -507.233 1.0766013 7.1106644 -6.3381607 2.4573003 -507.233 0 173200 -507.233 -507.233 -0.91536021 0.54961868 -4.0125483 0.71684895 -507.233 0 173300 -507.233 -507.233 0.98800234 1.0173685 0.81461664 1.1320218 -507.233 0 173400 -507.233 -507.233 0.11066554 0.25329656 -0.039412012 0.11811207 -507.233 0 173500 -507.233 -507.233 -0.0068107053 -0.020433103 0.0022988048 -0.0022978179 -507.233 0 173600 -507.233 -507.233 -0.003847891 -0.0090155674 0.00064855209 -0.0031766577 -507.233 0 173700 -507.233 -507.233 -9.1277577e-08 -1.2629369e-06 -1.2599839e-06 2.249088e-06 -507.233 0 173800 -507.233 -507.233 1.0652882e-09 1.103112e-09 1.4044087e-10 1.9523118e-09 -507.233 0 173834 -507.233 -507.233 2.092304e-09 2.6090909e-09 5.3983907e-10 3.1279819e-09 -507.233 0 Loop time of 0.91167 on 1 procs for 911 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 = -507.23090408 -507.232998093 -507.232998093 Force two-norm initial, final = 0.696917 5.09381e-12 Force max component initial, final = 0.498213 2.47258e-12 Final line search alpha, max atom move = 1 2.47258e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76608 | 0.76608 | 0.76608 | 0.0 | 84.03 Neigh | 0.044508 | 0.044508 | 0.044508 | 0.0 | 4.88 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 2.94 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.07327 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 93 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 : 173834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173834 -507.15757 -507.15757 -95.345497 -549.40671 -149.59242 412.96263 -507.15757 0 173900 -507.15886 -507.15886 -66.664459 -24.922387 -146.4258 -28.645186 -507.15886 0 174000 -507.15889 -507.15889 -1.85545 -2.1228241 -3.3750256 -0.068500442 -507.15889 0 174100 -507.15889 -507.15889 0.012117128 -0.0042583652 0.012276459 0.028333291 -507.15889 0 174200 -507.15889 -507.15889 0.0003508539 0.00047710495 0.00022342447 0.00035203227 -507.15889 0 174300 -507.15889 -507.15889 -1.9697077e-07 -2.1985496e-06 -3.8229202e-06 5.4305575e-06 -507.15889 0 174396 -507.15889 -507.15889 2.036044e-09 2.3560159e-08 4.98536e-09 -2.2437387e-08 -507.15889 0 Loop time of 0.57951 on 1 procs for 562 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 = -507.157570273 -507.158891928 -507.158891928 Force two-norm initial, final = 0.578639 2.61268e-11 Force max component initial, final = 0.434402 1.86336e-11 Final line search alpha, max atom move = 1 1.86336e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48273 | 0.48273 | 0.48273 | 0.0 | 83.30 Neigh | 0.032538 | 0.032538 | 0.032538 | 0.0 | 5.61 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 2.97 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04641 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174396 -507.09998 -507.09998 -71.690478 -393.52159 -138.49563 316.94579 -507.09998 0 174400 -507.10037 -507.10037 540.00295 808.58031 226.53215 584.89639 -507.10037 0 174500 -507.10077 -507.10077 0.70990999 0.78650036 0.81047378 0.53275582 -507.10077 0 174600 -507.10077 -507.10077 0.077511901 0.050226286 0.097942877 0.08436654 -507.10077 0 174700 -507.10077 -507.10077 0.0061788475 0.012199669 0.0047897137 0.0015471598 -507.10077 0 174800 -507.10077 -507.10077 -8.7427638e-08 -1.0438411e-06 -1.1110853e-06 1.8926435e-06 -507.10077 0 174900 -507.10077 -507.10077 -3.4580421e-09 5.029481e-09 -1.1420939e-08 -3.9826682e-09 -507.10077 0 174971 -507.10077 -507.10077 1.914664e-09 1.2655247e-09 2.86233e-09 1.6161373e-09 -507.10077 0 Loop time of 0.555206 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.099979325 -507.100768587 -507.100768587 Force two-norm initial, final = 0.432234 3.54894e-12 Force max component initial, final = 0.311188 2.26362e-12 Final line search alpha, max atom move = 1 2.26362e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 86.15 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 2.72 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.82 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.0455 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174971 -507.06031 -507.06031 -30.279572 -205.11505 -120.49751 234.77384 -507.06031 0 175000 -507.06067 -507.06067 58.348502 41.490226 99.923637 33.631643 -507.06067 0 175100 -507.06071 -507.06071 0.95850569 3.3615313 2.0488492 -2.5348634 -507.06071 0 175200 -507.06071 -507.06071 0.038887167 0.066363151 -0.00037631327 0.050674665 -507.06071 0 175300 -507.06071 -507.06071 7.0415697e-05 -0.00021623314 0.00033279889 9.4681345e-05 -507.06071 0 175400 -507.06071 -507.06071 1.3112455e-07 5.5796806e-08 2.1243127e-07 1.2514559e-07 -507.06071 0 175500 -507.06071 -507.06071 2.5527623e-09 2.161895e-08 4.1829329e-08 -5.5789992e-08 -507.06071 0 175533 -507.06071 -507.06071 -6.7351924e-09 -3.5810072e-09 -6.5406173e-09 -1.0083953e-08 -507.06071 0 Loop time of 0.574871 on 1 procs for 562 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 = -507.060305466 -507.060711465 -507.060711465 Force two-norm initial, final = 0.278292 1.1275e-11 Force max component initial, final = 0.185675 7.97494e-12 Final line search alpha, max atom move = 1 7.97494e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49124 | 0.49124 | 0.49124 | 0.0 | 85.45 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 3.13 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.04827 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175533 -507.0393 -507.0393 -2.068497 -61.880003 -87.897531 143.57204 -507.0393 0 175600 -507.03943 -507.03943 -11.918274 -28.727892 -9.4436027 2.4166727 -507.03943 0 175700 -507.03943 -507.03943 -0.1792207 -0.17882707 -0.30772916 -0.051105879 -507.03943 0 175800 -507.03943 -507.03943 -0.011498274 0.011849035 -0.016284527 -0.030059331 -507.03943 0 175900 -507.03943 -507.03943 -0.0022696894 -0.032814362 0.029568739 -0.003563445 -507.03943 0 176000 -507.03943 -507.03943 -1.177051e-06 -3.8771593e-07 -3.7623975e-07 -2.7671972e-06 -507.03943 0 176100 -507.03943 -507.03943 -4.7849299e-09 -5.2458044e-08 -2.7340889e-08 6.5444143e-08 -507.03943 0 176116 -507.03943 -507.03943 1.2922209e-08 4.0717444e-09 1.1882092e-08 2.281279e-08 -507.03943 0 Loop time of 0.58451 on 1 procs for 583 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 = -507.039295457 -507.039427831 -507.039427831 Force two-norm initial, final = 0.149789 2.47802e-11 Force max component initial, final = 0.113558 1.80437e-11 Final line search alpha, max atom move = 1 1.80437e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50115 | 0.50115 | 0.50115 | 0.0 | 85.74 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.81 Comm | 0.016893 | 0.016893 | 0.016893 | 0.0 | 2.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.04935 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176116 -507.03608 -507.03608 13.469508 38.034966 -38.9208 41.294359 -507.03608 0 176200 -507.03609 -507.03609 0.046730868 -0.26300869 0.46319993 -0.059998634 -507.03609 0 176300 -507.03609 -507.03609 -0.0065611413 0.0031002582 -0.009986492 -0.01279719 -507.03609 0 176400 -507.03609 -507.03609 -8.6948594e-05 -0.00011964417 0.00021277093 -0.00035397254 -507.03609 0 176500 -507.03609 -507.03609 -2.1991498e-06 -1.7519843e-06 -2.0053253e-06 -2.8401397e-06 -507.03609 0 176600 -507.03609 -507.03609 -1.4257841e-07 -2.0023406e-08 -1.5396059e-07 -2.5375124e-07 -507.03609 0 176700 -507.03609 -507.03609 -6.1576292e-09 -6.5367517e-09 -2.9492397e-09 -8.9868962e-09 -507.03609 0 176748 -507.03609 -507.03609 1.2685974e-10 4.1735813e-10 4.4378922e-10 -4.8056812e-10 -507.03609 0 Loop time of 0.594631 on 1 procs for 632 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 = -507.036084688 -507.036093515 -507.036093515 Force two-norm initial, final = 0.0552498 1.46436e-12 Force max component initial, final = 0.032664 3.80134e-13 Final line search alpha, max atom move = 1 3.80134e-13 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52531 | 0.52531 | 0.52531 | 0.0 | 88.34 Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.34 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 2.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.05034 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176748 -507.05102 -507.05102 24.886711 135.64265 11.576393 -72.558913 -507.05102 0 176800 -507.05109 -507.05109 4.7497828 2.3021214 5.9578095 5.9894175 -507.05109 0 176900 -507.05109 -507.05109 -1.6796936 0.024060421 -0.65259781 -4.4105435 -507.05109 0 177000 -507.05109 -507.05109 -0.045077306 -0.82740043 0.82503325 -0.13286474 -507.05109 0 177100 -507.05109 -507.05109 -0.29383766 -0.32179556 -0.48800085 -0.071716576 -507.05109 0 177200 -507.05109 -507.05109 -4.0894412e-05 1.2875839e-05 0.00026739941 -0.00040295848 -507.05109 0 177300 -507.05109 -507.05109 0.00019793694 0.0002311278 3.0656584e-05 0.00033202645 -507.05109 0 177400 -507.05109 -507.05109 2.7992719e-06 2.6671502e-06 3.2611421e-06 2.4695233e-06 -507.05109 0 177500 -507.05109 -507.05109 2.5734658e-08 3.9674507e-08 3.5173666e-08 2.3558002e-09 -507.05109 0 177554 -507.05109 -507.05109 -5.7864327e-09 6.7726692e-10 -3.8832597e-09 -1.4153305e-08 -507.05109 0 Loop time of 0.77575 on 1 procs for 806 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 = -507.051024341 -507.051091253 -507.051091253 Force two-norm initial, final = 0.127358 1.32893e-11 Force max component initial, final = 0.107296 1.11957e-11 Final line search alpha, max atom move = 1 1.11957e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67967 | 0.67967 | 0.67967 | 0.0 | 87.61 Neigh | 0.0086219 | 0.0086219 | 0.0086219 | 0.0 | 1.11 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 2.78 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.06492 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177554 -507.08614 -507.08614 25.840919 234.63694 48.098663 -205.21284 -507.08614 0 177600 -507.08645 -507.08645 -18.569333 -1.9609059 -42.253763 -11.493331 -507.08645 0 177700 -507.08647 -507.08647 -0.75929078 -5.2024484 -4.0215873 6.9461633 -507.08647 0 177800 -507.08647 -507.08647 0.93958198 0.16388408 0.21178433 2.4430775 -507.08647 0 177900 -507.08647 -507.08647 -0.34054163 -0.18126354 -0.037938582 -0.80242277 -507.08647 0 177971 -507.08647 -507.08647 0.030222629 -0.003806061 0.088972146 0.005501802 -507.08647 0 Loop time of 0.435083 on 1 procs for 417 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 = -507.086137957 -507.086470121 -507.086470121 Force two-norm initial, final = 0.261137 7.16441e-05 Force max component initial, final = 0.185597 7.03728e-05 Final line search alpha, max atom move = 1 7.03728e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 83.36 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 5.49 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 2.96 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03516 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177971 -507.14216 -507.14216 39.900024 381.85415 71.074092 -333.22817 -507.14216 0 178000 -507.14288 -507.14288 -29.629451 -10.82791 -26.5469 -51.513543 -507.14288 0 178100 -507.14293 -507.14293 -1.7968832 0.72379842 -2.2949686 -3.8194794 -507.14293 0 178200 -507.14293 -507.14293 -1.4470253 -3.6801497 0.00041232611 -0.66133862 -507.14293 0 178300 -507.14293 -507.14293 -0.02384766 -0.09100404 -0.27958101 0.29904207 -507.14293 0 178400 -507.14293 -507.14293 -0.0033434961 -0.0046419076 0.0026622427 -0.0080508235 -507.14293 0 178500 -507.14293 -507.14293 7.4974963e-07 9.363622e-06 -1.1941795e-05 4.8274224e-06 -507.14293 0 178600 -507.14293 -507.14293 7.7493365e-09 1.2372694e-06 -2.4092438e-07 -9.73097e-07 -507.14293 0 178700 -507.14293 -507.14293 1.6114639e-08 1.6521203e-08 1.6061951e-08 1.5760761e-08 -507.14293 0 178745 -507.14293 -507.14293 7.5392004e-10 -4.7211479e-10 3.5906315e-09 -8.5675661e-10 -507.14293 0 Loop time of 0.807627 on 1 procs for 774 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 = -507.142164583 -507.14293037 -507.14293037 Force two-norm initial, final = 0.42078 3.75031e-12 Force max component initial, final = 0.302017 2.8397e-12 Final line search alpha, max atom move = 1 2.8397e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6945 | 0.6945 | 0.6945 | 0.0 | 85.99 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 2.49 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.0689 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178745 -507.2179 -507.2179 50.206161 518.4222 89.582799 -457.38652 -507.2179 0 178800 -507.21922 -507.21922 -0.078493355 -13.899632 2.9271494 10.737002 -507.21922 0 178900 -507.21925 -507.21925 0.2472374 0.67281073 -0.84371119 0.91261265 -507.21925 0 179000 -507.21925 -507.21925 0.056010423 0.022599087 0.10200647 0.043425714 -507.21925 0 179100 -507.21925 -507.21925 0.0013434143 0.001386091 0.0013987641 0.0012453879 -507.21925 0 179200 -507.21925 -507.21925 -4.1259695e-06 8.4075595e-07 -8.8013254e-06 -4.417339e-06 -507.21925 0 179300 -507.21925 -507.21925 5.2925934e-09 -1.8567117e-08 6.515702e-09 2.7929195e-08 -507.21925 0 179328 -507.21925 -507.21925 3.1380898e-09 4.0575345e-09 -6.4167255e-09 1.177346e-08 -507.21925 0 Loop time of 0.581659 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.217900114 -507.219246085 -507.219246085 Force two-norm initial, final = 0.57172 1.23827e-11 Force max component initial, final = 0.409976 9.31116e-12 Final line search alpha, max atom move = 1 9.31116e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 85.15 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 3.61 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 2.89 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.0479 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179328 -507.31108 -507.31108 37.177278 603.51159 97.430972 -589.41073 -507.31108 0 179400 -507.31315 -507.31315 -28.187991 -35.576152 -64.136479 15.148659 -507.31315 0 179500 -507.31319 -507.31319 6.0860594 -5.4888042 5.9138658 17.833116 -507.31319 0 179600 -507.31319 -507.31319 -0.87274816 -0.41719719 -0.37494133 -1.826106 -507.31319 0 179700 -507.31319 -507.31319 -0.88307058 -0.92673306 -0.91511387 -0.80736482 -507.31319 0 179800 -507.3132 -507.3132 -0.00066190422 0.00089366268 -0.00060638379 -0.0022729915 -507.3132 0 179900 -507.3132 -507.3132 -0.0002022778 -0.00026817897 -8.9163458e-05 -0.00024949096 -507.3132 0 180000 -507.3132 -507.3132 -2.1601943e-08 -1.1529621e-07 -7.5869454e-08 1.2635984e-07 -507.3132 0 180100 -507.3132 -507.3132 -4.9790519e-09 -7.4585679e-09 -1.9693757e-09 -5.5092122e-09 -507.3132 0 180200 -507.3132 -507.3132 3.5272197e-09 -5.9380384e-09 7.4519675e-09 9.0677301e-09 -507.3132 0 180210 -507.3132 -507.3132 -4.8591296e-09 -7.4956083e-09 -2.916975e-09 -4.1648054e-09 -507.3132 0 Loop time of 0.85032 on 1 procs for 882 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 = -507.31107909 -507.313195027 -507.313195027 Force two-norm initial, final = 0.697525 7.44198e-12 Force max component initial, final = 0.477187 5.92447e-12 Final line search alpha, max atom move = 1 5.92447e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7194 | 0.7194 | 0.7194 | 0.0 | 84.60 Neigh | 0.036449 | 0.036449 | 0.036449 | 0.0 | 4.29 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.91 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.06873 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180210 -507.41931 -507.41931 -13.35197 622.40898 88.891545 -751.35644 -507.41931 0 180300 -507.42251 -507.42251 12.038129 17.519518 20.023932 -1.4290623 -507.42251 0 180400 -507.42251 -507.42251 -0.21093389 -0.30490887 0.70664535 -1.0345381 -507.42251 0 180500 -507.42251 -507.42251 -0.97038383 -1.3036835 -0.54029536 -1.0671726 -507.42251 0 180600 -507.42251 -507.42251 -0.00024087304 -0.052680238 -0.079130078 0.1310877 -507.42251 0 180700 -507.42251 -507.42251 3.2250996e-06 -3.7654916e-06 1.5394477e-05 -1.9536862e-06 -507.42251 0 180800 -507.42251 -507.42251 9.739409e-08 5.0508449e-07 -2.3590532e-07 2.3003095e-08 -507.42251 0 180900 -507.42251 -507.42251 4.9478205e-08 -4.4915079e-07 2.0764554e-07 3.8993987e-07 -507.42251 0 180927 -507.42251 -507.42251 4.671282e-08 1.685829e-07 -7.4445292e-08 4.6000847e-08 -507.42251 0 Loop time of 0.699189 on 1 procs for 717 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.419314477 -507.422510166 -507.422510166 Force two-norm initial, final = 0.807665 1.51143e-10 Force max component initial, final = 0.593966 1.3321e-10 Final line search alpha, max atom move = 1 1.3321e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60325 | 0.60325 | 0.60325 | 0.0 | 86.28 Neigh | 0.01699 | 0.01699 | 0.01699 | 0.0 | 2.43 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.82 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.05845 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180927 -507.54126 -507.54126 -109.53587 571.85108 72.517184 -972.97586 -507.54126 0 181000 -507.54598 -507.54598 -94.813945 -52.272085 -101.05847 -131.11128 -507.54598 0 181100 -507.54604 -507.54604 -2.6906774 -4.8364475 -1.1302803 -2.1053045 -507.54604 0 181200 -507.54605 -507.54605 0.077943002 0.18802681 0.097264102 -0.051461904 -507.54605 0 181300 -507.54605 -507.54605 0.0024856478 -0.023843358 -0.022841738 0.054142039 -507.54605 0 181400 -507.54605 -507.54605 0.0008727009 -0.00015274351 0.001755555 0.0010152912 -507.54605 0 181500 -507.54605 -507.54605 8.5279832e-08 1.2517387e-06 -1.0896008e-06 9.3701568e-08 -507.54605 0 181600 -507.54605 -507.54605 8.8351156e-09 3.3786969e-08 -2.7688868e-08 2.0407246e-08 -507.54605 0 181640 -507.54605 -507.54605 8.2536332e-09 5.3124286e-09 1.0588805e-08 8.8596661e-09 -507.54605 0 Loop time of 0.716867 on 1 procs for 713 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 = -507.541258958 -507.546045537 -507.546045537 Force two-norm initial, final = 0.934433 1.4361e-11 Force max component initial, final = 0.768965 8.36652e-12 Final line search alpha, max atom move = 1 8.36652e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61156 | 0.61156 | 0.61156 | 0.0 | 85.31 Neigh | 0.023282 | 0.023282 | 0.023282 | 0.0 | 3.25 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 2.92 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06032 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181640 -507.67742 -507.67742 -235.54355 447.81178 50.694445 -1205.1369 -507.67742 0 181700 -507.68373 -507.68373 15.734699 -50.546624 73.219152 24.53157 -507.68373 0 181800 -507.68391 -507.68391 8.6651862 9.5484583 2.5004694 13.946631 -507.68391 0 181900 -507.68391 -507.68391 -0.36803426 -1.7919767 -2.6164481 3.304322 -507.68391 0 182000 -507.68391 -507.68391 0.48663947 1.2108086 0.9003727 -0.65126292 -507.68391 0 182100 -507.68391 -507.68391 0.0097851827 0.089587659 -0.0091845467 -0.051047564 -507.68391 0 182200 -507.68391 -507.68391 -0.025280733 -0.034245251 -0.025619169 -0.015977778 -507.68391 0 182300 -507.68391 -507.68391 0.0026347933 -0.00092710587 0.0041343231 0.0046971625 -507.68391 0 182400 -507.68391 -507.68391 4.2913759e-07 -3.0920599e-08 5.4434511e-07 7.7398826e-07 -507.68391 0 182500 -507.68391 -507.68391 1.4243418e-08 -7.2329611e-08 8.2181703e-09 1.0684169e-07 -507.68391 0 182582 -507.68391 -507.68391 -5.7336911e-11 6.3317749e-11 3.4118559e-09 -3.6471844e-09 -507.68391 0 Loop time of 0.907321 on 1 procs for 942 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 = -507.677423383 -507.683913423 -507.683913423 Force two-norm initial, final = 1.06424 4.79248e-12 Force max component initial, final = 0.952119 2.8817e-12 Final line search alpha, max atom move = 1 2.8817e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75704 | 0.75704 | 0.75704 | 0.0 | 83.44 Neigh | 0.050008 | 0.050008 | 0.050008 | 0.0 | 5.51 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 2.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.07213 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182582 -507.826 -507.826 -252.2954 379.97867 73.642471 -1210.5074 -507.826 0 182600 -507.83095 -507.83095 54.720618 59.889403 7.6403442 96.632107 -507.83095 0 182700 -507.83169 -507.83169 -2.6104421 -0.34012273 -8.0563299 0.56512646 -507.83169 0 182800 -507.83169 -507.83169 1.4502312 0.85439299 -0.042795513 3.5390962 -507.83169 0 182900 -507.83169 -507.83169 1.7904829 1.2994911 2.0739782 1.9979795 -507.83169 0 183000 -507.8317 -507.8317 -0.61890319 0.45589183 -1.3213226 -0.99127881 -507.8317 0 183100 -507.8317 -507.8317 -0.036330358 0.043895637 -0.070012415 -0.082874295 -507.8317 0 183200 -507.8317 -507.8317 -0.12040922 -0.072856371 -0.10859182 -0.17977948 -507.8317 0 183300 -507.8317 -507.8317 4.0453884e-05 0.00086548775 0.0024829135 -0.0032270396 -507.8317 0 183400 -507.8317 -507.8317 2.4317238e-05 1.9359525e-05 2.7906969e-05 2.5685221e-05 -507.8317 0 183500 -507.8317 -507.8317 -3.0475978e-09 9.1445357e-10 3.8675086e-09 -1.3924756e-08 -507.8317 0 183600 -507.8317 -507.8317 7.3890021e-09 1.3315814e-08 4.0782876e-09 4.7729046e-09 -507.8317 0 183616 -507.8317 -507.8317 2.1099323e-09 3.6685623e-09 7.2765362e-10 1.9335811e-09 -507.8317 0 Loop time of 1.01924 on 1 procs for 1034 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.826000444 -507.831695241 -507.831695241 Force two-norm initial, final = 1.05043 3.75282e-12 Force max component initial, final = 0.955968 2.89574e-12 Final line search alpha, max atom move = 1 2.89574e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87522 | 0.87522 | 0.87522 | 0.0 | 85.87 Neigh | 0.027542 | 0.027542 | 0.027542 | 0.0 | 2.70 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.87 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.10 Other | | 0.08605 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183616 -507.97329 -507.97329 -194.03557 337.76351 136.82618 -1056.6964 -507.97329 0 183700 -507.97717 -507.97717 -32.913023 -21.583222 -74.659837 -2.4960098 -507.97717 0 183800 -507.97723 -507.97723 2.1921693 2.3369597 1.962121 2.2774271 -507.97723 0 183900 -507.97723 -507.97723 -0.081619066 -0.33884782 -1.2542334 1.348224 -507.97723 0 184000 -507.97723 -507.97723 -0.004685953 0.034485592 0.018381576 -0.066925027 -507.97723 0 184100 -507.97723 -507.97723 -8.9436059e-06 9.6629505e-05 -0.00019971786 7.6257536e-05 -507.97723 0 184200 -507.97723 -507.97723 3.585977e-06 1.9489607e-06 6.9793877e-06 1.8295826e-06 -507.97723 0 184300 -507.97723 -507.97723 1.1102311e-07 7.3075543e-08 1.4598462e-07 1.1400917e-07 -507.97723 0 184400 -507.97723 -507.97723 1.6100096e-09 2.4032217e-09 1.6056402e-09 8.2116699e-10 -507.97723 0 184431 -507.97723 -507.97723 1.9156469e-12 -3.53327e-10 -5.7082449e-10 9.2989843e-10 -507.97723 0 Loop time of 0.848102 on 1 procs for 815 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 = -507.973290449 -507.977228557 -507.977228557 Force two-norm initial, final = 0.921759 1.85635e-12 Force max component initial, final = 0.834236 7.34261e-13 Final line search alpha, max atom move = 1 7.34261e-13 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70516 | 0.70516 | 0.70516 | 0.0 | 83.15 Neigh | 0.045712 | 0.045712 | 0.045712 | 0.0 | 5.39 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 3.01 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07073 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184431 -508.10877 -508.10877 -248.44007 143.80248 153.09824 -1042.2209 -508.10877 0 184500 -508.11225 -508.11225 101.76391 121.10948 101.77053 82.411702 -508.11225 0 184600 -508.11237 -508.11237 -12.634818 -3.1220564 -6.0408514 -28.741545 -508.11237 0 184700 -508.11238 -508.11238 1.1023938 0.3190184 0.25102659 2.7371363 -508.11238 0 184800 -508.11238 -508.11238 0.64600195 -2.3008661 3.058177 1.1806949 -508.11238 0 184900 -508.11238 -508.11238 0.036871138 0.027554938 0.041761356 0.04129712 -508.11238 0 185000 -508.11238 -508.11238 -0.00064011013 -0.00067957408 -0.0012133525 -2.740381e-05 -508.11238 0 185100 -508.11238 -508.11238 4.5113429e-05 4.9033729e-05 4.4244049e-05 4.206251e-05 -508.11238 0 185200 -508.11238 -508.11238 5.8330161e-08 9.2908756e-08 3.2467605e-08 4.9614121e-08 -508.11238 0 185287 -508.11238 -508.11238 2.2517411e-08 -2.9279662e-10 1.9229556e-08 4.8615473e-08 -508.11238 0 Loop time of 0.946737 on 1 procs for 856 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 = -508.108770972 -508.112379333 -508.112379333 Force two-norm initial, final = 0.876488 4.23494e-11 Force max component initial, final = 0.822639 3.83786e-11 Final line search alpha, max atom move = 1 3.83786e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 76.23 Neigh | 0.12312 | 0.12312 | 0.12312 | 0.0 | 13.01 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 3.28 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.06983 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 272 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185287 -508.22994 -508.22994 -321.77238 -125.27176 189.11312 -1029.1585 -508.22994 0 185300 -508.2326 -508.2326 -11.872739 108.52291 34.722399 -178.86352 -508.2326 0 185400 -508.23316 -508.23316 1.9481144 -4.2301741 1.6636184 8.410899 -508.23316 0 185500 -508.23316 -508.23316 -2.7785473 -2.6282369 -0.81741974 -4.8899851 -508.23316 0 185600 -508.23317 -508.23317 -1.361768 -1.7324315 -2.9014755 0.54860294 -508.23317 0 185700 -508.23317 -508.23317 0.14225082 0.22894574 -0.1356637 0.33347044 -508.23317 0 185800 -508.23317 -508.23317 -0.18604552 -0.28392135 -0.17831759 -0.095897612 -508.23317 0 185900 -508.23317 -508.23317 0.010802218 0.0052664211 0.044823789 -0.017683555 -508.23317 0 186000 -508.23317 -508.23317 -0.043636191 -0.052647864 -0.039442614 -0.038818096 -508.23317 0 186100 -508.23317 -508.23317 -2.6895539e-05 -2.1938608e-05 -2.3296506e-05 -3.5451502e-05 -508.23317 0 186200 -508.23317 -508.23317 -2.242063e-08 3.0234422e-09 -1.0633622e-07 3.6050882e-08 -508.23317 0 186300 -508.23317 -508.23317 -7.3211434e-09 -5.1299635e-09 -6.4283864e-09 -1.040508e-08 -508.23317 0 186347 -508.23317 -508.23317 -3.9034689e-09 2.3309713e-09 -4.9020713e-09 -9.1393067e-09 -508.23317 0 Loop time of 1.0795 on 1 procs for 1060 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 = -508.229943835 -508.233165973 -508.233165973 Force two-norm initial, final = 0.864923 8.48222e-12 Force max component initial, final = 0.812156 7.21302e-12 Final line search alpha, max atom move = 1 7.21302e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90615 | 0.90615 | 0.90615 | 0.0 | 83.94 Neigh | 0.050946 | 0.050946 | 0.050946 | 0.0 | 4.72 Comm | 0.032 | 0.032 | 0.032 | 0.0 | 2.96 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.08911 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186347 -508.33155 -508.33155 -313.25951 -371.51992 285.13057 -853.38917 -508.33155 0 186400 -508.33352 -508.33352 -31.543122 8.0849827 -36.761031 -65.953317 -508.33352 0 186500 -508.33357 -508.33357 -8.0782405 -7.626223 -9.0968915 -7.511607 -508.33357 0 186600 -508.33357 -508.33357 1.1449198 2.0568505 -2.264961 3.64287 -508.33357 0 186700 -508.33358 -508.33358 0.86940809 -3.4940041 1.0641899 5.0380385 -508.33358 0 186800 -508.33358 -508.33358 0.0013102846 -0.0071997085 -0.0025689763 0.013699539 -508.33358 0 186900 -508.33358 -508.33358 -9.4091946e-06 2.8695104e-05 8.8543372e-05 -0.00014546606 -508.33358 0 186920 -508.33358 -508.33358 4.4360522e-05 6.8591002e-07 0.00015026954 -1.7873887e-05 -508.33358 0 Loop time of 0.588549 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.331546225 -508.333575251 -508.333575251 Force two-norm initial, final = 0.790153 1.31936e-07 Force max component initial, final = 0.673294 1.18511e-07 Final line search alpha, max atom move = 1 1.18511e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49061 | 0.49061 | 0.49061 | 0.0 | 83.36 Neigh | 0.031649 | 0.031649 | 0.031649 | 0.0 | 5.38 Comm | 0.017516 | 0.017516 | 0.017516 | 0.0 | 2.98 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.04814 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186920 -508.40605 -508.40605 -241.57297 -538.48026 378.73097 -564.96962 -508.40605 0 187000 -508.40693 -508.40693 -5.0647647 -11.847531 -2.7493621 -0.59740087 -508.40693 0 187100 -508.40694 -508.40694 -1.8627006 -1.4319936 -0.39158151 -3.7645267 -508.40694 0 187200 -508.40694 -508.40694 -0.053704451 0.014255051 -0.16745699 -0.0079114142 -508.40694 0 187300 -508.40694 -508.40694 -0.023360243 -0.020314396 0.0929501 -0.14271643 -508.40694 0 187400 -508.40694 -508.40694 -0.00057679168 0.0002924022 -0.0038191243 0.0017963471 -508.40694 0 187500 -508.40694 -508.40694 -1.7815405e-05 -2.4701864e-05 -9.0038218e-06 -1.9740528e-05 -508.40694 0 187600 -508.40694 -508.40694 -8.3998684e-08 4.5960269e-08 -1.0056026e-07 -1.9739606e-07 -508.40694 0 187683 -508.40694 -508.40694 -2.5735564e-09 -2.4661405e-09 -6.82478e-11 -5.1862809e-09 -508.40694 0 Loop time of 0.795141 on 1 procs for 763 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 = -508.406054057 -508.406939933 -508.406939933 Force two-norm initial, final = 0.694006 5.34227e-12 Force max component initial, final = 0.445654 4.09111e-12 Final line search alpha, max atom move = 1 4.09111e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68025 | 0.68025 | 0.68025 | 0.0 | 85.55 Neigh | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.92 Comm | 0.023568 | 0.023568 | 0.023568 | 0.0 | 2.96 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.06723 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187683 -508.44844 -508.44844 -117.43844 -586.57338 451.81466 -217.5566 -508.44844 0 187700 -508.44864 -508.44864 7.838456 -1.2199615 18.734921 6.0004085 -508.44864 0 187800 -508.44866 -508.44866 0.43787632 -0.22133276 2.9610271 -1.4260654 -508.44866 0 187900 -508.44867 -508.44867 0.62046553 1.1821411 0.78370376 -0.10444821 -508.44867 0 188000 -508.44867 -508.44867 0.30927843 0.060846046 0.037976478 0.82901277 -508.44867 0 188100 -508.44867 -508.44867 0.0071453655 0.014625568 0.0067073536 0.00010317486 -508.44867 0 188200 -508.44867 -508.44867 0.00030676866 -0.00038983079 0.00053616695 0.00077396983 -508.44867 0 188300 -508.44867 -508.44867 1.6498822e-05 -2.4136531e-05 1.1824608e-06 7.2450537e-05 -508.44867 0 188400 -508.44867 -508.44867 8.9785412e-07 6.198728e-07 4.3834196e-06 -2.3097301e-06 -508.44867 0 188500 -508.44867 -508.44867 1.2116791e-09 -8.875321e-08 -4.6624207e-08 1.3901245e-07 -508.44867 0 188600 -508.44867 -508.44867 5.5457659e-09 1.0385558e-08 3.0198628e-09 3.2318767e-09 -508.44867 0 188653 -508.44867 -508.44867 2.7778172e-09 7.4631798e-09 1.3284088e-09 -4.5813708e-10 -508.44867 0 Loop time of 0.923312 on 1 procs for 970 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 = -508.448435294 -508.448667581 -508.448667581 Force two-norm initial, final = 0.610104 6.10712e-12 Force max component initial, final = 0.462631 5.8874e-12 Final line search alpha, max atom move = 1 5.8874e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80801 | 0.80801 | 0.80801 | 0.0 | 87.51 Neigh | 0.01011 | 0.01011 | 0.01011 | 0.0 | 1.10 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 2.80 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.07821 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188653 -508.45752 -508.45752 23.959797 -535.47884 500.35159 107.00665 -508.45752 0 188700 -508.45769 -508.45769 -1.3405342 -0.40927763 -1.7161846 -1.8961405 -508.45769 0 188800 -508.4577 -508.4577 1.223431 2.0647044 -0.27904325 1.8846318 -508.4577 0 188900 -508.4577 -508.4577 2.1231317 -0.0058571061 3.2184934 3.1567588 -508.4577 0 189000 -508.4577 -508.4577 0.12202089 -0.15980463 0.33289544 0.19297187 -508.4577 0 189100 -508.4577 -508.4577 -9.2067478e-06 0.00079479027 -0.00046066329 -0.00036174722 -508.4577 0 189200 -508.4577 -508.4577 1.1001549e-05 1.1346463e-05 1.8847824e-05 2.8103598e-06 -508.4577 0 189300 -508.4577 -508.4577 1.5361047e-07 -1.9862946e-07 1.4893806e-08 6.4456706e-07 -508.4577 0 189400 -508.4577 -508.4577 7.7876733e-09 7.7894259e-10 -7.0155194e-09 2.9599597e-08 -508.4577 0 189436 -508.4577 -508.4577 -4.2804815e-10 5.2496832e-10 6.2783405e-10 -2.4369468e-09 -508.4577 0 Loop time of 0.727559 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.457515896 -508.457696925 -508.457696925 Force two-norm initial, final = 0.585363 2.5889e-12 Force max component initial, final = 0.422304 1.92185e-12 Final line search alpha, max atom move = 1 1.92185e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63904 | 0.63904 | 0.63904 | 0.0 | 87.83 Neigh | 0.005888 | 0.005888 | 0.005888 | 0.0 | 0.81 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 2.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.06151 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189436 -508.40999 -508.40999 150.44174 70.285909 46.359504 334.67982 -508.40999 0 189500 -508.41022 -508.41022 -18.824433 4.5934991 -45.6691 -15.397698 -508.41022 0 189600 -508.41023 -508.41023 -0.0051062813 0.36142469 -0.22530016 -0.15144338 -508.41023 0 189700 -508.41023 -508.41023 0.003811395 0.028769546 -0.068318483 0.050983123 -508.41023 0 189800 -508.41023 -508.41023 -0.041585778 -0.045362776 -0.040776078 -0.038618478 -508.41023 0 189900 -508.41023 -508.41023 -3.0519764e-05 0.00026734004 0.00017909914 -0.00053799847 -508.41023 0 190000 -508.41023 -508.41023 4.7737113e-08 -2.0081565e-07 5.9454206e-08 2.8457279e-07 -508.41023 0 190100 -508.41023 -508.41023 7.8781559e-10 4.4869714e-09 1.4978609e-10 -2.2733108e-09 -508.41023 0 190136 -508.41023 -508.41023 -3.10701e-09 9.7613838e-09 7.0189311e-09 -2.6101345e-08 -508.41023 0 Loop time of 0.650638 on 1 procs for 700 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 = -508.409985676 -508.41022793 -508.41022793 Force two-norm initial, final = 0.279355 2.2981e-11 Force max component initial, final = 0.263948 2.05848e-11 Final line search alpha, max atom move = 1 2.05848e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56762 | 0.56762 | 0.56762 | 0.0 | 87.24 Neigh | 0.0099418 | 0.0099418 | 0.0099418 | 0.0 | 1.53 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.83 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.0539 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190136 -508.38591 -508.38591 127.99956 -488.06726 496.60414 375.4618 -508.38591 0 190200 -508.38639 -508.38639 -15.704878 -11.0692 -29.2061 -6.8393328 -508.38639 0 190300 -508.38639 -508.38639 -0.024072471 -0.00043140806 -0.083045031 0.011259025 -508.38639 0 190400 -508.38639 -508.38639 -0.022872512 0.049798999 -0.25496585 0.13654932 -508.38639 0 190500 -508.38639 -508.38639 0.0028668643 -0.012635202 0.010432478 0.010803317 -508.38639 0 190546 -508.38639 -508.38639 -0.00015585792 -0.00034501871 0.00052906935 -0.0006516244 -508.38639 0 Loop time of 0.401568 on 1 procs for 410 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 = -508.385909923 -508.386391503 -508.386391503 Force two-norm initial, final = 0.630028 7.2834e-07 Force max component initial, final = 0.391684 5.1393e-07 Final line search alpha, max atom move = 1 5.1393e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34501 | 0.34501 | 0.34501 | 0.0 | 85.92 Neigh | 0.011021 | 0.011021 | 0.011021 | 0.0 | 2.74 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.10 Other | | 0.0336 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 190546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190546 -508.33447 -508.33447 147.78641 -473.6331 492.82653 424.16579 -508.33447 0 190600 -508.33496 -508.33496 -1.3265876 -0.37915942 -11.662239 8.0616359 -508.33496 0 190700 -508.33498 -508.33498 -2.9734106 -4.6751223 -3.4787046 -0.76640489 -508.33498 0 190800 -508.33498 -508.33498 0.80776745 1.5033936 0.35865149 0.56125722 -508.33498 0 190900 -508.33498 -508.33498 0.011787846 0.011902726 0.0060601108 0.017400702 -508.33498 0 191000 -508.33498 -508.33498 -0.001245362 -0.0089910129 0.0045636449 0.00069128197 -508.33498 0 191100 -508.33498 -508.33498 -4.4660408e-05 -4.1068542e-05 -5.0279652e-05 -4.2633029e-05 -508.33498 0 191200 -508.33498 -508.33498 2.7361468e-07 -3.013288e-07 4.5758351e-07 6.6458934e-07 -508.33498 0 191232 -508.33498 -508.33498 1.1897714e-08 1.2050646e-08 1.5566492e-08 8.0760022e-09 -508.33498 0 Loop time of 0.660008 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.33446979 -508.33497684 -508.33497684 Force two-norm initial, final = 0.64061 2.61287e-11 Force max component initial, final = 0.388731 1.22768e-11 Final line search alpha, max atom move = 1 1.22768e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56448 | 0.56448 | 0.56448 | 0.0 | 85.53 Neigh | 0.021288 | 0.021288 | 0.021288 | 0.0 | 3.23 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 2.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.05448 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 49 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 : 191232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191232 -508.25954 -508.25954 160.01411 -438.48034 468.15512 450.36754 -508.25954 0 191300 -508.26006 -508.26006 1.8659566 -0.46855127 3.3338553 2.7325657 -508.26006 0 191400 -508.26007 -508.26007 -0.50617913 -0.2625505 -2.217714 0.96172708 -508.26007 0 191500 -508.26007 -508.26007 0.17919689 -0.83441925 1.4815101 -0.10950017 -508.26007 0 191600 -508.26007 -508.26007 0.21073942 0.28505161 0.1606122 0.18655446 -508.26007 0 191700 -508.26007 -508.26007 0.012010616 0.023818531 0.012024935 0.00018838357 -508.26007 0 191800 -508.26007 -508.26007 -6.8451164e-06 2.0595587e-05 -1.5794971e-05 -2.5335965e-05 -508.26007 0 191900 -508.26007 -508.26007 -6.8361806e-07 -4.2852992e-07 -8.7313597e-07 -7.491883e-07 -508.26007 0 192000 -508.26007 -508.26007 -2.7290837e-08 -1.6743385e-08 -3.0107773e-08 -3.5021354e-08 -508.26007 0 192042 -508.26007 -508.26007 2.9535915e-09 7.4450426e-09 1.7554942e-09 -3.3976236e-10 -508.26007 0 Loop time of 0.784525 on 1 procs for 810 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 = -508.259538457 -508.26007363 -508.26007363 Force two-norm initial, final = 0.624794 8.2737e-12 Force max component initial, final = 0.369301 5.87496e-12 Final line search alpha, max atom move = 1 5.87496e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66852 | 0.66852 | 0.66852 | 0.0 | 85.21 Neigh | 0.027486 | 0.027486 | 0.027486 | 0.0 | 3.50 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.06487 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192042 -508.17062 -508.17062 242.15969 -278.73222 424.0062 581.20511 -508.17062 0 192100 -508.17155 -508.17155 4.9627088 16.569807 35.811926 -37.493607 -508.17155 0 192200 -508.17158 -508.17158 -15.844343 -4.2543835 -7.5855844 -35.69306 -508.17158 0 192300 -508.17159 -508.17159 2.0314386 4.4124155 4.059579 -2.3776788 -508.17159 0 192400 -508.17159 -508.17159 -0.032679827 -0.17211286 0.02363668 0.0504367 -508.17159 0 192500 -508.17159 -508.17159 -0.0086334886 -0.0043964029 0.0057103765 -0.027214439 -508.17159 0 192600 -508.17159 -508.17159 0.00047908468 0.00060435916 -0.0017477394 0.0025806342 -508.17159 0 192700 -508.17159 -508.17159 -0.00077357813 -0.00043541722 -0.0010564822 -0.00082883492 -508.17159 0 192779 -508.17159 -508.17159 2.5977058e-06 5.2966317e-06 4.9405504e-06 -2.4440648e-06 -508.17159 0 Loop time of 0.835603 on 1 procs for 737 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 = -508.170620754 -508.171589026 -508.171589026 Force two-norm initial, final = 0.622082 1.31068e-08 Force max component initial, final = 0.458523 4.17995e-09 Final line search alpha, max atom move = 1 4.17995e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64806 | 0.64806 | 0.64806 | 0.0 | 77.56 Neigh | 0.095518 | 0.095518 | 0.095518 | 0.0 | 11.43 Comm | 0.026855 | 0.026855 | 0.026855 | 0.0 | 3.21 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.0643 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 208 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 : 192779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192779 -508.08454 -508.08454 361.42445 -22.695268 362.62143 744.34718 -508.08454 0 192800 -508.08615 -508.08615 11.391457 21.408691 14.601048 -1.8353686 -508.08615 0 192900 -508.08634 -508.08634 -0.66500951 -1.0422387 -0.21041761 -0.74237224 -508.08634 0 193000 -508.08634 -508.08634 -0.84621086 0.14369682 -1.413739 -1.2685904 -508.08634 0 193100 -508.08634 -508.08634 0.060792152 -0.087346301 0.25908509 0.01063767 -508.08634 0 193200 -508.08634 -508.08634 0.048694349 -0.066335263 0.095965407 0.1164529 -508.08634 0 193300 -508.08634 -508.08634 0.00035716867 5.3051067e-05 0.00056335068 0.00045510427 -508.08634 0 193400 -508.08634 -508.08634 1.1293911e-06 5.4800231e-06 2.3438151e-06 -4.4356648e-06 -508.08634 0 193500 -508.08634 -508.08634 8.5807926e-08 2.9983809e-07 5.6533612e-09 -4.806767e-08 -508.08634 0 193578 -508.08634 -508.08634 -2.5719645e-09 -5.9748738e-09 1.8961197e-09 -3.6371395e-09 -508.08634 0 Loop time of 0.783871 on 1 procs for 799 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 = -508.08453882 -508.086340314 -508.086340314 Force two-norm initial, final = 0.677287 6.47575e-12 Force max component initial, final = 0.587322 4.71581e-12 Final line search alpha, max atom move = 1 4.71581e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67898 | 0.67898 | 0.67898 | 0.0 | 86.62 Neigh | 0.01757 | 0.01757 | 0.01757 | 0.0 | 2.24 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 2.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06454 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193578 -508.01525 -508.01525 317.97653 35.579686 277.77055 640.57936 -508.01525 0 193600 -508.01649 -508.01649 -57.529624 -78.077433 -54.908273 -39.603167 -508.01649 0 193700 -508.01666 -508.01666 8.9638781 4.6148663 5.731249 16.545519 -508.01666 0 193800 -508.01666 -508.01666 -0.749155 -0.74858357 -1.0728965 -0.42598496 -508.01666 0 193900 -508.01666 -508.01666 -0.027465185 0.13011457 -0.3530212 0.14051108 -508.01666 0 194000 -508.01666 -508.01666 0.0053747192 0.0051167853 0.0059370063 0.0050703659 -508.01666 0 194100 -508.01666 -508.01666 -2.9975361e-06 5.312738e-05 -0.00013300703 7.0887045e-05 -508.01666 0 194200 -508.01666 -508.01666 -2.9590763e-07 -1.5851052e-06 2.6095547e-07 4.3642687e-07 -508.01666 0 194300 -508.01666 -508.01666 -1.7254648e-08 9.1856918e-09 -1.8324498e-08 -4.2625138e-08 -508.01666 0 194325 -508.01666 -508.01666 9.4495297e-09 1.3857645e-08 1.9632116e-08 -5.1411712e-09 -508.01666 0 Loop time of 0.744019 on 1 procs for 747 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.015249291 -508.016663691 -508.016663691 Force two-norm initial, final = 0.573349 2.24485e-11 Force max component initial, final = 0.505577 1.54979e-11 Final line search alpha, max atom move = 1 1.54979e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63925 | 0.63925 | 0.63925 | 0.0 | 85.92 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 3.00 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 2.84 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.09 Other | | 0.06048 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194325 -507.96498 -507.96498 200.38234 -3.4205047 182.31688 422.25065 -507.96498 0 194400 -507.9656 -507.9656 -0.49408017 5.1541128 -3.5173527 -3.1190006 -507.9656 0 194500 -507.96561 -507.96561 1.1137756 0.28456926 1.5825177 1.4742398 -507.96561 0 194600 -507.96561 -507.96561 0.44698665 1.0287812 0.27076924 0.041409532 -507.96561 0 194700 -507.96561 -507.96561 -0.21561672 -0.22076735 -0.05643356 -0.36964926 -507.96561 0 194800 -507.96561 -507.96561 0.023848951 0.00083659276 0.035013444 0.035696816 -507.96561 0 194900 -507.96561 -507.96561 4.9038642e-05 -3.7077845e-05 0.00031717373 -0.00013297996 -507.96561 0 195000 -507.96561 -507.96561 1.8478555e-05 2.099304e-05 1.4251106e-05 2.0191518e-05 -507.96561 0 195100 -507.96561 -507.96561 -4.9476731e-09 -7.8032965e-09 2.6153987e-09 -9.6551215e-09 -507.96561 0 195197 -507.96561 -507.96561 -1.790446e-09 -2.32257e-09 -1.6136339e-09 -1.4351343e-09 -507.96561 0 Loop time of 0.854371 on 1 procs for 872 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 = -507.964978158 -507.965611268 -507.965611268 Force two-norm initial, final = 0.377075 3.2613e-12 Force max component initial, final = 0.333343 1.83384e-12 Final line search alpha, max atom move = 1 1.83384e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74425 | 0.74425 | 0.74425 | 0.0 | 87.11 Neigh | 0.015765 | 0.015765 | 0.015765 | 0.0 | 1.85 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.06983 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195197 -507.93323 -507.93323 67.132564 -60.195671 78.627344 182.96602 -507.93323 0 195200 -507.93325 -507.93325 73.518893 49.836693 -16.695902 187.41589 -507.93325 0 195300 -507.93336 -507.93336 0.37239672 0.5105304 -2.7744002 3.38106 -507.93336 0 195400 -507.93336 -507.93336 -2.7384294 -2.3936563 -3.3482834 -2.4733486 -507.93336 0 195500 -507.93336 -507.93336 -0.92687698 -3.0908905 0.46012857 -0.14986906 -507.93336 0 195600 -507.93336 -507.93336 -1.056733 -1.1596501 -1.516746 -0.49380291 -507.93336 0 195700 -507.93336 -507.93336 -0.17893219 -0.11763652 0.054945651 -0.47410572 -507.93336 0 195800 -507.93336 -507.93336 -0.0095977001 -0.021130024 -0.0043005002 -0.0033625757 -507.93336 0 195900 -507.93336 -507.93336 0.0088015668 0.0098566958 -0.0053551855 0.02190319 -507.93336 0 196000 -507.93336 -507.93336 1.2720094e-08 1.1650883e-06 9.3796237e-07 -2.0648904e-06 -507.93336 0 196100 -507.93336 -507.93336 -1.7367206e-10 -3.1411842e-09 7.5274692e-09 -4.9073012e-09 -507.93336 0 196113 -507.93336 -507.93336 -3.0697781e-09 -2.4172188e-09 -2.6842385e-09 -4.1078771e-09 -507.93336 0 Loop time of 0.929103 on 1 procs for 916 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 = -507.933233578 -507.933356986 -507.933356986 Force two-norm initial, final = 0.169689 5.17311e-12 Force max component initial, final = 0.144465 3.24345e-12 Final line search alpha, max atom move = 1 3.24345e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81521 | 0.81521 | 0.81521 | 0.0 | 87.74 Neigh | 0.0085256 | 0.0085256 | 0.0085256 | 0.0 | 0.92 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 2.72 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.07893 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 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 : 196113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196113 -507.91986 -507.91986 -45.539135 -64.653091 -31.828696 -40.135619 -507.91986 0 196200 -507.91989 -507.91989 -2.71981 0.41890238 -6.1439825 -2.4343499 -507.91989 0 196300 -507.91989 -507.91989 -1.2738223 -0.62591075 -1.8694226 -1.3261337 -507.91989 0 196400 -507.91989 -507.91989 0.31644333 0.62045471 -0.084948493 0.41382378 -507.91989 0 196500 -507.91989 -507.91989 0.027167431 0.025346117 0.015090531 0.041065645 -507.91989 0 196600 -507.91989 -507.91989 0.00055801874 -7.6332655e-05 0.001089399 0.00066098987 -507.91989 0 196700 -507.91989 -507.91989 3.3530576e-06 1.024028e-05 -4.2048113e-06 4.0237041e-06 -507.91989 0 196800 -507.91989 -507.91989 -2.4416435e-06 -2.7241797e-06 -2.9786301e-06 -1.6221206e-06 -507.91989 0 196900 -507.91989 -507.91989 9.4862942e-10 7.9457762e-10 -2.1323513e-08 2.3374823e-08 -507.91989 0 196964 -507.91989 -507.91989 -5.7413866e-09 3.7230383e-09 1.1824202e-08 -3.27714e-08 -507.91989 0 Loop time of 0.82249 on 1 procs for 851 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 = -507.919856902 -507.919891366 -507.919891366 Force two-norm initial, final = 0.0700441 2.84497e-11 Force max component initial, final = 0.0510515 2.58764e-11 Final line search alpha, max atom move = 1 2.58764e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72738 | 0.72738 | 0.72738 | 0.0 | 88.44 Neigh | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.20 Comm | 0.022446 | 0.022446 | 0.022446 | 0.0 | 2.73 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.07001 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196964 -507.92619 -507.92619 -151.95278 -79.197473 -135.05887 -241.602 -507.92619 0 197000 -507.92653 -507.92653 29.760353 -7.9648283 81.879716 15.36617 -507.92653 0 197100 -507.92655 -507.92655 -0.16453091 -0.12872483 -0.27486727 -0.090000627 -507.92655 0 197200 -507.92655 -507.92655 -0.012103814 -0.058718415 0.060667262 -0.038260289 -507.92655 0 197300 -507.92655 -507.92655 -0.0039088074 -0.0048511797 -0.002647331 -0.0042279115 -507.92655 0 197400 -507.92655 -507.92655 -1.1146164e-08 -1.7092968e-07 1.6659201e-07 -2.910082e-08 -507.92655 0 197460 -507.92655 -507.92655 4.4639411e-09 5.3237819e-09 9.0152761e-09 -9.4723462e-10 -507.92655 0 Loop time of 0.48041 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 = energy tolerance Energy initial, next-to-last, final = -507.926194935 -507.926551528 -507.926551528 Force two-norm initial, final = 0.240887 1.39384e-11 Force max component initial, final = 0.190767 7.11748e-12 Final line search alpha, max atom move = 1 7.11748e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 87.35 Neigh | 0.0070767 | 0.0070767 | 0.0070767 | 0.0 | 1.47 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 2.76 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.03984 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197460 -507.95396 -507.95396 -231.5712 -67.70568 -227.51823 -399.48968 -507.95396 0 197500 -507.95488 -507.95488 -4.3655921 -6.0242551 1.6397645 -8.7122858 -507.95488 0 197600 -507.95492 -507.95492 -5.1507824 -10.062404 -4.8921174 -0.49782569 -507.95492 0 197700 -507.95492 -507.95492 -0.062934649 -0.023868875 -0.64461858 0.4796835 -507.95492 0 197800 -507.95492 -507.95492 0.28826443 -0.29883829 0.49558057 0.66805101 -507.95492 0 197900 -507.95492 -507.95492 -0.090797864 -0.28417869 -0.032226492 0.044011587 -507.95492 0 198000 -507.95492 -507.95492 -0.0013901847 0.0092938387 -0.0088328846 -0.0046315082 -507.95492 0 198100 -507.95492 -507.95492 -7.911324e-05 -7.72198e-05 0.00012619082 -0.00028631074 -507.95492 0 198200 -507.95492 -507.95492 -4.9534737e-07 -7.9777095e-07 -7.4399785e-07 5.5726687e-08 -507.95492 0 198287 -507.95492 -507.95492 1.6593035e-09 1.4605359e-09 8.9097136e-11 3.4282776e-09 -507.95492 0 Loop time of 0.783923 on 1 procs for 827 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 = -507.953959384 -507.954924346 -507.954924346 Force two-norm initial, final = 0.38935 5.47649e-12 Force max component initial, final = 0.31539 2.7064e-12 Final line search alpha, max atom move = 1 2.7064e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68057 | 0.68057 | 0.68057 | 0.0 | 86.82 Neigh | 0.017131 | 0.017131 | 0.017131 | 0.0 | 2.19 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.09 Other | | 0.06347 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198287 -508.00269 -508.00269 -263.63208 5.8255092 -313.79791 -482.92386 -508.00269 0 198300 -508.00388 -508.00388 90.985351 231.25625 -38.529439 80.229247 -508.00388 0 198400 -508.00415 -508.00415 -0.29878379 -1.131569 -0.2610365 0.4962541 -508.00415 0 198500 -508.00415 -508.00415 0.076986117 0.17333676 0.33314934 -0.27552775 -508.00415 0 198600 -508.00415 -508.00415 -0.18620378 -0.16978106 -0.13093387 -0.25789641 -508.00415 0 198700 -508.00415 -508.00415 -0.00058831392 -0.0041950076 0.008100123 -0.0056700572 -508.00415 0 198800 -508.00415 -508.00415 -0.00032919239 -0.00026003532 -0.00035220495 -0.00037533691 -508.00415 0 198900 -508.00415 -508.00415 -1.7983503e-05 -5.9915259e-06 -2.0613007e-05 -2.7345977e-05 -508.00415 0 199000 -508.00415 -508.00415 -1.5028342e-06 -7.6818918e-07 -2.6753623e-06 -1.0649511e-06 -508.00415 0 199034 -508.00415 -508.00415 -2.4220983e-08 -3.1967881e-08 -1.1451928e-08 -2.924314e-08 -508.00415 0 Loop time of 0.705983 on 1 procs for 747 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 = -508.002690499 -508.004147768 -508.004147768 Force two-norm initial, final = 0.483338 3.94587e-11 Force max component initial, final = 0.381174 2.52258e-11 Final line search alpha, max atom move = 1 2.52258e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61186 | 0.61186 | 0.61186 | 0.0 | 86.67 Neigh | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.26 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 2.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.0575 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199034 -508.0647 -508.0647 -126.41399 304.74045 -382.62113 -301.36127 -508.0647 0 199100 -508.06545 -508.06545 -21.606768 -21.877645 -17.636077 -25.306581 -508.06545 0 199200 -508.06547 -508.06547 -1.8634386 -3.1504786 -4.8486392 2.4088019 -508.06547 0 199300 -508.06547 -508.06547 -5.5011083 -5.377019 -5.6637071 -5.4625989 -508.06547 0 199400 -508.06547 -508.06547 -0.11266838 0.35968126 -0.15437644 -0.54330995 -508.06547 0 199500 -508.06547 -508.06547 -0.059961583 -0.31992445 -0.19702455 0.33706425 -508.06547 0 199600 -508.06547 -508.06547 -0.15729815 -0.42503585 0.098832461 -0.14569107 -508.06547 0 199700 -508.06547 -508.06547 -0.0053799243 0.0013377486 -0.006747072 -0.010730449 -508.06547 0 199800 -508.06547 -508.06547 2.8405416e-06 -2.7170416e-06 8.7421337e-07 1.0364453e-05 -508.06547 0 199900 -508.06547 -508.06547 -1.2403935e-09 7.6409809e-09 2.527336e-09 -1.3889497e-08 -508.06547 0 199991 -508.06547 -508.06547 -5.0260861e-09 -8.7658482e-09 -4.4730115e-09 -1.8393986e-09 -508.06547 0 Loop time of 1.00364 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.064698926 -508.065473791 -508.065473791 Force two-norm initial, final = 0.471 9.36923e-12 Force max component initial, final = 0.301929 6.91523e-12 Final line search alpha, max atom move = 1 6.91523e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84603 | 0.84603 | 0.84603 | 0.0 | 84.30 Neigh | 0.046526 | 0.046526 | 0.046526 | 0.0 | 4.64 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 2.89 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.10 Other | | 0.08093 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199991 -508.12275 -508.12275 20.18466 578.18249 -437.26109 -80.367422 -508.12275 0 200000 -508.12301 -508.12301 39.038653 107.84714 44.094799 -34.825983 -508.12301 0 200100 -508.12302 -508.12302 -4.7374728 -5.1579388 -4.2124088 -4.8420708 -508.12302 0 200200 -508.12303 -508.12303 0.3751168 1.5269521 0.73048612 -1.1320878 -508.12303 0 200300 -508.12303 -508.12303 0.039083765 0.28962759 -1.0735957 0.9012194 -508.12303 0 200400 -508.12303 -508.12303 0.14667079 0.11342144 0.19614078 0.13045017 -508.12303 0 200500 -508.12303 -508.12303 5.8817203e-05 0.00028991372 -0.00018107567 6.7613561e-05 -508.12303 0 200600 -508.12303 -508.12303 1.0378538e-06 1.7082153e-06 6.5426405e-07 7.5108214e-07 -508.12303 0 200700 -508.12303 -508.12303 2.6258491e-08 1.0070256e-07 -6.5205238e-09 -1.5406562e-08 -508.12303 0 200780 -508.12303 -508.12303 -1.427686e-10 9.7681431e-10 -2.7055123e-09 1.3003922e-09 -508.12303 0 Loop time of 0.8068 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.122747928 -508.123025242 -508.123025242 Force two-norm initial, final = 0.579766 3.015e-12 Force max component initial, final = 0.456192 2.13517e-12 Final line search alpha, max atom move = 1 2.13517e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7036 | 0.7036 | 0.7036 | 0.0 | 87.21 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 1.52 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06764 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200780 -508.16592 -508.16592 28.419721 643.00068 -477.0015 -80.740017 -508.16592 0 200800 -508.16617 -508.16617 -4.3311881 -4.0345831 -4.6022214 -4.3567598 -508.16617 0 200900 -508.16618 -508.16618 1.4752556 1.7502341 1.1728026 1.5027302 -508.16618 0 201000 -508.16618 -508.16618 0.18586119 0.66842609 -0.070131482 -0.040711023 -508.16618 0 201100 -508.16618 -508.16618 0.19423895 0.63801406 0.44117126 -0.49646848 -508.16618 0 201200 -508.16618 -508.16618 0.051604958 0.2937149 -0.19265264 0.05375262 -508.16618 0 201300 -508.16618 -508.16618 0.064849932 0.11918068 0.051716305 0.023652813 -508.16618 0 201400 -508.16618 -508.16618 0.0045599453 0.0041849282 0.0098369963 -0.00034208878 -508.16618 0 201500 -508.16618 -508.16618 0.00070172162 0.00087218539 0.00084021256 0.0003927669 -508.16618 0 201600 -508.16618 -508.16618 -1.6962355e-08 4.8141322e-09 3.6420159e-08 -9.2121355e-08 -508.16618 0 201624 -508.16618 -508.16618 3.918053e-09 9.189182e-09 2.4176923e-10 2.3232076e-09 -508.16618 0 Loop time of 0.81537 on 1 procs for 844 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 = -508.165915778 -508.166177017 -508.166177017 Force two-norm initial, final = 0.637611 9.71967e-12 Force max component initial, final = 0.507332 7.24806e-12 Final line search alpha, max atom move = 1 7.24806e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71929 | 0.71929 | 0.71929 | 0.0 | 88.22 Neigh | 0.006839 | 0.006839 | 0.006839 | 0.0 | 0.84 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 2.66 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.06655 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 201624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201624 -508.1901 -508.1901 -26.652909 604.56966 -498.55127 -185.97712 -508.1901 0 201700 -508.19046 -508.19046 -0.14068207 -3.4930581 -0.40146475 3.4724766 -508.19046 0 201800 -508.19046 -508.19046 -0.57417564 -0.26937075 -0.78619075 -0.66696544 -508.19046 0 201900 -508.19046 -508.19046 0.00061961536 0.00079309923 0.00082629027 0.00023945658 -508.19046 0 202000 -508.19046 -508.19046 9.585128e-06 1.9176295e-05 1.6355298e-05 -6.7762095e-06 -508.19046 0 202100 -508.19046 -508.19046 2.1737586e-09 -2.4933029e-09 -6.1343994e-09 1.5148978e-08 -508.19046 0 202200 -508.19046 -508.19046 7.1779116e-10 -4.8626269e-09 3.5541299e-09 3.4618704e-09 -508.19046 0 202222 -508.19046 -508.19046 -5.454253e-09 -9.1619898e-09 -8.471492e-09 1.2707228e-09 -508.19046 0 Loop time of 0.575901 on 1 procs for 598 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 = -508.1901018 -508.190457528 -508.190457528 Force two-norm initial, final = 0.638892 1.02864e-11 Force max component initial, final = 0.477008 7.22626e-12 Final line search alpha, max atom move = 1 7.22626e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 87.06 Neigh | 0.011833 | 0.011833 | 0.011833 | 0.0 | 2.05 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 2.73 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.04629 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202222 -508.19371 -508.19371 -58.859322 551.95497 -499.53292 -229.00002 -508.19371 0 202300 -508.19405 -508.19405 0.084958583 0.35186607 0.41048 -0.50747032 -508.19405 0 202400 -508.19405 -508.19405 -0.36056807 -0.82372198 0.24879245 -0.50677469 -508.19405 0 202500 -508.19405 -508.19405 -0.010264905 0.19196611 -0.24648279 0.023721964 -508.19405 0 202600 -508.19405 -508.19405 0.099826798 0.094112609 0.099661347 0.10570644 -508.19405 0 202700 -508.19405 -508.19405 0.00033260481 0.00042008708 0.0002753013 0.00030242604 -508.19405 0 202800 -508.19405 -508.19405 2.5403663e-05 -7.2683627e-06 7.599653e-05 7.4828212e-06 -508.19405 0 202854 -508.19405 -508.19405 8.5422197e-08 1.1799627e-06 -5.6325989e-07 -3.6043626e-07 -508.19405 0 Loop time of 0.641571 on 1 procs for 632 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.193708139 -508.194049516 -508.194049516 Force two-norm initial, final = 0.617189 1.67146e-09 Force max component initial, final = 0.435474 9.30606e-10 Final line search alpha, max atom move = 1 9.30606e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55874 | 0.55874 | 0.55874 | 0.0 | 87.09 Neigh | 0.011338 | 0.011338 | 0.011338 | 0.0 | 1.77 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.78 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.09 Other | | 0.05291 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202854 -508.17514 -508.17514 -37.994962 503.07635 -479.33099 -137.73024 -508.17514 0 202900 -508.17528 -508.17528 10.653755 9.4884694 11.806463 10.666334 -508.17528 0 203000 -508.17529 -508.17529 -3.3004749 -4.6530068 -0.44164881 -4.8067692 -508.17529 0 203100 -508.17529 -508.17529 -0.079822209 -0.032048953 -1.2247727 1.017355 -508.17529 0 203200 -508.17529 -508.17529 0.04714826 -0.60308112 0.71248177 0.032044129 -508.17529 0 203300 -508.17529 -508.17529 0.0028717894 0.003470583 -0.00037528289 0.005520068 -508.17529 0 203400 -508.17529 -508.17529 -0.00020740466 -0.00016254614 -0.0003765989 -8.3068933e-05 -508.17529 0 203500 -508.17529 -508.17529 -3.4375105e-07 1.365071e-05 6.5592413e-06 -2.1241205e-05 -508.17529 0 203600 -508.17529 -508.17529 -9.9477011e-07 -6.077219e-06 3.8173759e-06 -7.2446716e-07 -508.17529 0 203700 -508.17529 -508.17529 6.0846259e-08 8.9369563e-08 -5.4723627e-09 9.8641576e-08 -508.17529 0 203732 -508.17529 -508.17529 1.2107102e-09 -1.1898691e-08 8.5679279e-09 6.9628942e-09 -508.17529 0 Loop time of 0.897354 on 1 procs for 878 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 = -508.175138513 -508.175287763 -508.175287763 Force two-norm initial, final = 0.559278 1.31505e-11 Force max component initial, final = 0.396881 9.38406e-12 Final line search alpha, max atom move = 1 9.38406e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77234 | 0.77234 | 0.77234 | 0.0 | 86.07 Neigh | 0.026363 | 0.026363 | 0.026363 | 0.0 | 2.94 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 2.77 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.07266 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203732 -508.13276 -508.13276 22.062118 409.42593 -428.56916 85.329591 -508.13276 0 203800 -508.13301 -508.13301 -2.9912962 -3.9845569 0.56830692 -5.5576386 -508.13301 0 203900 -508.13301 -508.13301 0.044862041 0.66672243 0.37471617 -0.90685247 -508.13301 0 204000 -508.13301 -508.13301 0.060789053 0.015087972 0.0047975577 0.16248163 -508.13301 0 204100 -508.13301 -508.13301 -0.054149023 -0.00092765289 -0.032944277 -0.12857514 -508.13301 0 204200 -508.13301 -508.13301 -0.00093615905 -0.0033922492 -0.0009730066 0.0015567786 -508.13301 0 204300 -508.13301 -508.13301 -3.9226697e-07 -1.5259482e-06 2.7626299e-07 7.288432e-08 -508.13301 0 204400 -508.13301 -508.13301 -7.2390365e-08 -8.3509285e-08 -3.82177e-08 -9.5444111e-08 -508.13301 0 204500 -508.13301 -508.13301 3.2866838e-09 -4.8670206e-10 2.4001659e-09 7.9465877e-09 -508.13301 0 204507 -508.13301 -508.13301 -1.3649508e-10 5.9912554e-10 4.0324242e-10 -1.4118532e-09 -508.13301 0 Loop time of 0.811154 on 1 procs for 775 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 = -508.132757063 -508.133014171 -508.133014171 Force two-norm initial, final = 0.477219 1.67622e-12 Force max component initial, final = 0.338088 1.11377e-12 Final line search alpha, max atom move = 1 1.11377e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7104 | 0.7104 | 0.7104 | 0.0 | 87.58 Neigh | 0.0085528 | 0.0085528 | 0.0085528 | 0.0 | 1.05 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 2.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.11 Other | | 0.06885 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204507 -508.06763 -508.06763 101.93091 253.61764 -340.01898 392.19406 -508.06763 0 204600 -508.06881 -508.06881 37.085043 44.375898 27.255199 39.624032 -508.06881 0 204700 -508.06883 -508.06883 2.7321345 -11.685301 1.5384162 18.343288 -508.06883 0 204800 -508.06883 -508.06883 2.9710363 4.4404231 1.6718636 2.8008223 -508.06883 0 204900 -508.06883 -508.06883 -0.42708925 -0.28383357 -0.57094133 -0.42649285 -508.06883 0 205000 -508.06883 -508.06883 -2.3511792e-05 0.00035819233 -0.00028951166 -0.00013921605 -508.06883 0 205091 -508.06883 -508.06883 7.62291e-07 -1.0863501e-06 5.2038066e-07 2.8528425e-06 -508.06883 0 Loop time of 0.695464 on 1 procs for 584 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 = -508.067629719 -508.068831633 -508.068831633 Force two-norm initial, final = 0.480135 2.52364e-09 Force max component initial, final = 0.309404 2.2505e-09 Final line search alpha, max atom move = 1 2.2505e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 78.41 Neigh | 0.0739 | 0.0739 | 0.0739 | 0.0 | 10.63 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 3.17 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05347 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205091 -507.9848 -507.9848 168.70548 67.729272 -241.15423 679.5414 -507.9848 0 205100 -507.98694 -507.98694 -93.829576 95.135175 -116.70381 -259.92009 -507.98694 0 205200 -507.98744 -507.98744 1.0192029 2.1855327 -0.34405206 1.216128 -507.98744 0 205300 -507.98745 -507.98745 1.3695311 1.7013602 2.8069903 -0.39975708 -507.98745 0 205400 -507.98745 -507.98745 0.80713296 0.19566456 -0.28608753 2.5118218 -507.98745 0 205500 -507.98745 -507.98745 -0.061073455 -0.02430858 -0.07499274 -0.083919044 -507.98745 0 205600 -507.98745 -507.98745 0.0074871653 0.007191928 0.0056991259 0.0095704421 -507.98745 0 205700 -507.98745 -507.98745 0.0036914624 0.0046158847 0.0030882619 0.0033702405 -507.98745 0 205800 -507.98745 -507.98745 1.3635112e-06 0.00044496002 -0.00037479536 -6.6074127e-05 -507.98745 0 205900 -507.98745 -507.98745 -3.158908e-08 -1.4610852e-08 -6.0486069e-08 -1.9670319e-08 -507.98745 0 206000 -507.98745 -507.98745 1.1174705e-09 2.6271e-09 3.8000455e-10 3.4530711e-10 -507.98745 0 206012 -507.98745 -507.98745 2.5163562e-09 -1.1506325e-09 -5.565358e-09 1.4265059e-08 -507.98745 0 Loop time of 0.928446 on 1 procs for 921 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 = -507.984800242 -507.987445915 -507.987445915 Force two-norm initial, final = 0.611802 1.22023e-11 Force max component initial, final = 0.536172 1.12544e-11 Final line search alpha, max atom move = 1 1.12544e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79986 | 0.79986 | 0.79986 | 0.0 | 86.15 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.90 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 2.77 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.07494 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206012 -507.88939 -507.88939 146.18184 -143.54288 -204.80592 786.8943 -507.88939 0 206100 -507.89241 -507.89241 7.5357567 2.9106856 19.018467 0.67811775 -507.89241 0 206200 -507.89242 -507.89242 3.3256716 3.9424138 2.8464623 3.1881386 -507.89242 0 206300 -507.89242 -507.89242 -2.9792922 -3.8933191 -2.4364179 -2.6081396 -507.89242 0 206400 -507.89242 -507.89242 0.0071442962 0.024119138 0.022898042 -0.025584291 -507.89242 0 206500 -507.89242 -507.89242 0.001949973 0.00027193788 0.0045977687 0.00098021234 -507.89242 0 206600 -507.89242 -507.89242 7.9515275e-05 6.83683e-05 8.1454131e-05 8.8723393e-05 -507.89242 0 206700 -507.89242 -507.89242 7.228941e-11 3.158868e-09 6.005553e-10 -3.542555e-09 -507.89242 0 206800 -507.89242 -507.89242 4.4715475e-10 2.7683223e-09 -6.5925868e-10 -7.6759939e-10 -507.89242 0 206900 -507.89242 -507.89242 3.6575267e-09 3.2370928e-09 9.6608395e-09 -1.9253522e-09 -507.89242 0 206926 -507.89242 -507.89242 3.5463892e-09 3.2718291e-10 8.383467e-09 1.9285178e-09 -507.89242 0 Loop time of 0.892823 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.889388694 -507.892420132 -507.892420132 Force two-norm initial, final = 0.692807 6.85558e-12 Force max component initial, final = 0.621023 6.61799e-12 Final line search alpha, max atom move = 1 6.61799e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77467 | 0.77467 | 0.77467 | 0.0 | 86.77 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.38 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.76 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07134 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206926 -507.78167 -507.78167 104.83667 -313.62683 -188.87139 817.00821 -507.78167 0 207000 -507.78468 -507.78468 72.291341 82.398264 80.93417 53.541587 -507.78468 0 207100 -507.7847 -507.7847 -1.4439288 -2.5129405 -0.77826831 -1.0405777 -507.7847 0 207200 -507.7847 -507.7847 -3.0704355 -4.432866 -4.3405567 -0.4378839 -507.7847 0 207300 -507.7847 -507.7847 -0.29183712 -0.2488231 -0.22492897 -0.40175929 -507.7847 0 207400 -507.7847 -507.7847 0.014423285 0.011882145 -0.023880925 0.055268637 -507.7847 0 207500 -507.7847 -507.7847 0.0010565717 0.0055407561 0.011166629 -0.01353767 -507.7847 0 207600 -507.7847 -507.7847 -0.00089273623 -0.0033905785 -0.00051349866 0.0012258685 -507.7847 0 207686 -507.7847 -507.7847 -0.00014003327 -0.00013961118 -0.000127931 -0.00015255762 -507.7847 0 Loop time of 0.757875 on 1 procs for 760 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 = -507.781672413 -507.784697375 -507.784697375 Force two-norm initial, final = 0.744593 5.09313e-07 Force max component initial, final = 0.644936 1.2745e-07 Final line search alpha, max atom move = 1 1.2745e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6485 | 0.6485 | 0.6485 | 0.0 | 85.57 Neigh | 0.026933 | 0.026933 | 0.026933 | 0.0 | 3.55 Comm | 0.021304 | 0.021304 | 0.021304 | 0.0 | 2.81 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.06028 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207686 -507.66465 -507.66465 127.63543 -390.86385 -137.17948 910.94962 -507.66465 0 207700 -507.66787 -507.66787 -135.66405 -33.346191 -232.17952 -141.46645 -507.66787 0 207800 -507.66848 -507.66848 -2.1033502 -6.5343531 -7.3658008 7.5901032 -507.66848 0 207900 -507.66848 -507.66848 -4.9693826 -8.202871 -4.1594236 -2.5458532 -507.66848 0 208000 -507.66848 -507.66848 0.97934021 1.7320868 0.78229744 0.42363636 -507.66848 0 208100 -507.66848 -507.66848 0.5993924 0.15834384 0.82683354 0.8129998 -507.66848 0 208200 -507.66848 -507.66848 0.022278622 0.03369412 0.017456292 0.015685453 -507.66848 0 208300 -507.66848 -507.66848 -0.00033569551 -0.0091781812 0.017778214 -0.0096071194 -507.66848 0 208400 -507.66848 -507.66848 9.704753e-06 -0.0075182954 0.015185205 -0.0076377954 -507.66848 0 208500 -507.66848 -507.66848 1.0402055e-05 1.0589846e-05 1.2910241e-05 7.7060777e-06 -507.66848 0 208600 -507.66848 -507.66848 -2.488471e-08 -3.0233937e-08 -2.2836691e-08 -2.1583503e-08 -507.66848 0 208696 -507.66848 -507.66848 -6.7664157e-09 -1.2873057e-08 -4.3749686e-09 -3.0512215e-09 -507.66848 0 Loop time of 0.997009 on 1 procs for 1010 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 = -507.664647578 -507.668483853 -507.668483853 Force two-norm initial, final = 0.831119 1.15291e-11 Force max component initial, final = 0.71924 1.01685e-11 Final line search alpha, max atom move = 1 1.01685e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86243 | 0.86243 | 0.86243 | 0.0 | 86.50 Neigh | 0.024044 | 0.024044 | 0.024044 | 0.0 | 2.41 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 2.80 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08141 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208696 -507.54834 -507.54834 176.11031 -423.30259 -82.721343 1034.3549 -507.54834 0 208700 -507.55181 -507.55181 722.02258 1087.0389 234.01228 845.01653 -507.55181 0 208800 -507.55364 -507.55364 -43.372361 -38.357737 -64.484221 -27.275125 -507.55364 0 208900 -507.55365 -507.55365 0.61859185 3.2103547 -4.7258921 3.371313 -507.55365 0 209000 -507.55365 -507.55365 0.034180766 0.036679555 0.0057917954 0.060070949 -507.55365 0 209100 -507.55365 -507.55365 -1.9976169e-05 0.00094825258 -0.00059814671 -0.00041003438 -507.55365 0 209200 -507.55365 -507.55365 -1.5474607e-06 4.2682955e-06 -8.6884269e-06 -2.2225081e-07 -507.55365 0 209300 -507.55365 -507.55365 -1.5475747e-08 -7.4929941e-08 -2.3303712e-08 5.1806413e-08 -507.55365 0 209400 -507.55365 -507.55365 -5.5216503e-08 -1.8123845e-08 -6.9781125e-08 -7.774454e-08 -507.55365 0 209450 -507.55365 -507.55365 1.4799922e-09 2.6956969e-11 5.74233e-10 3.8387867e-09 -507.55365 0 Loop time of 0.780519 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.548344874 -507.5536493 -507.5536493 Force two-norm initial, final = 0.933832 4.5444e-12 Force max component initial, final = 0.816895 3.03152e-12 Final line search alpha, max atom move = 1 3.03152e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65828 | 0.65828 | 0.65828 | 0.0 | 84.34 Neigh | 0.034836 | 0.034836 | 0.034836 | 0.0 | 4.46 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 2.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06369 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209450 -507.44282 -507.44282 95.290843 -534.49372 -100.62356 920.98981 -507.44282 0 209500 -507.44715 -507.44715 8.8058888 1.0236325 12.138281 13.255753 -507.44715 0 209600 -507.44738 -507.44738 1.375708 5.7160946 -6.0308031 4.4418324 -507.44738 0 209700 -507.44739 -507.44739 -0.28695416 -0.55142416 -0.1292578 -0.18018052 -507.44739 0 209800 -507.44739 -507.44739 -0.035551734 0.084667138 -0.10900414 -0.082318205 -507.44739 0 209900 -507.44739 -507.44739 8.9168815e-05 0.0024567036 -0.0031316807 0.00094248353 -507.44739 0 210000 -507.44739 -507.44739 1.7438759e-06 1.1405558e-06 2.4177745e-06 1.6732976e-06 -507.44739 0 210100 -507.44739 -507.44739 1.5046578e-08 6.3389518e-08 2.161662e-08 -3.9866404e-08 -507.44739 0 210121 -507.44739 -507.44739 -3.9425555e-10 3.8110089e-09 -1.3768865e-09 -3.6168891e-09 -507.44739 0 Loop time of 0.664361 on 1 procs for 671 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 = -507.442823907 -507.447388112 -507.447388112 Force two-norm initial, final = 0.890917 6.65059e-12 Force max component initial, final = 0.727638 3.01247e-12 Final line search alpha, max atom move = 1 3.01247e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56037 | 0.56037 | 0.56037 | 0.0 | 84.35 Neigh | 0.031603 | 0.031603 | 0.031603 | 0.0 | 4.76 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 2.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.05246 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210121 -507.3471 -507.3471 -15.833184 -621.92175 -138.61508 713.03728 -507.3471 0 210200 -507.35013 -507.35013 4.1467904 -8.7423541 0.12832553 21.0544 -507.35013 0 210300 -507.35019 -507.35019 1.1973719 1.9037978 1.6994628 -0.011145027 -507.35019 0 210400 -507.35019 -507.35019 -1.1336565 -2.0153075 -1.3728726 -0.012789338 -507.35019 0 210500 -507.35019 -507.35019 -0.022068189 -0.021826083 -0.020838987 -0.023539496 -507.35019 0 210600 -507.35019 -507.35019 9.570762e-05 -0.0004120622 0.00066801141 3.1173649e-05 -507.35019 0 210700 -507.35019 -507.35019 1.9930119e-07 2.9337378e-07 1.6529361e-07 1.3923618e-07 -507.35019 0 210800 -507.35019 -507.35019 -2.6797285e-10 -2.3531767e-07 3.0109418e-08 2.0440433e-07 -507.35019 0 210875 -507.35019 -507.35019 -1.3212777e-09 -8.8084948e-10 -2.2803916e-09 -8.0259198e-10 -507.35019 0 Loop time of 0.776526 on 1 procs for 754 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 = -507.347096026 -507.350186796 -507.350186796 Force two-norm initial, final = 0.792362 3.81745e-12 Force max component initial, final = 0.563524 1.80245e-12 Final line search alpha, max atom move = 1 1.80245e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64794 | 0.64794 | 0.64794 | 0.0 | 83.44 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 5.44 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 2.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.09 Other | | 0.06249 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210875 -507.26117 -507.26117 -76.254997 -619.63288 -155.38504 546.25292 -507.26117 0 210900 -507.26304 -507.26304 122.18434 122.27518 189.08893 55.188916 -507.26304 0 211000 -507.26321 -507.26321 -1.4043398 -0.40017004 -1.2113529 -2.6014966 -507.26321 0 211100 -507.26322 -507.26322 0.091452953 0.40619496 0.89068156 -1.0225177 -507.26322 0 211200 -507.26322 -507.26322 0.072631548 0.03901037 -0.087690386 0.26657466 -507.26322 0 211300 -507.26322 -507.26322 0.099789228 0.050928151 0.088200962 0.16023857 -507.26322 0 211400 -507.26322 -507.26322 -0.0010306788 0.0011317384 9.8450565e-05 -0.0043222253 -507.26322 0 211500 -507.26322 -507.26322 -0.00013901501 0.0032678152 -0.00074539744 -0.0029394628 -507.26322 0 211539 -507.26322 -507.26322 0.00011048023 8.1549178e-05 0.00020618794 4.3703575e-05 -507.26322 0 Loop time of 0.683947 on 1 procs for 664 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 = -507.261173655 -507.263215104 -507.263215104 Force two-norm initial, final = 0.692992 2.56575e-07 Force max component initial, final = 0.489815 1.63002e-07 Final line search alpha, max atom move = 1 1.63002e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57707 | 0.57707 | 0.57707 | 0.0 | 84.37 Neigh | 0.029993 | 0.029993 | 0.029993 | 0.0 | 4.39 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.05613 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211539 -507.18765 -507.18765 -92.117089 -536.65133 -159.78478 420.08485 -507.18765 0 211600 -507.18892 -507.18892 -26.489125 -55.072856 -13.94615 -10.448369 -507.18892 0 211700 -507.18895 -507.18895 -3.0433268 0.98642612 -5.4547323 -4.6616742 -507.18895 0 211800 -507.18895 -507.18895 0.0041618802 -0.0066209279 0.0089576128 0.010148956 -507.18895 0 211900 -507.18895 -507.18895 4.1363074e-06 -6.2468262e-05 7.1455778e-05 3.4214057e-06 -507.18895 0 212000 -507.18895 -507.18895 1.2082356e-08 -5.3342245e-09 -1.8960467e-08 6.0541761e-08 -507.18895 0 212100 -507.18895 -507.18895 -6.3979265e-09 -8.044709e-09 -5.4976819e-09 -5.6513887e-09 -507.18895 0 212168 -507.18895 -507.18895 -2.5999713e-10 5.4319076e-11 1.0059719e-09 -1.8402823e-09 -507.18895 0 Loop time of 0.617263 on 1 procs for 629 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 = -507.187648044 -507.188949708 -507.188949708 Force two-norm initial, final = 0.575635 2.19117e-12 Force max component initial, final = 0.424286 1.45484e-12 Final line search alpha, max atom move = 1 1.45484e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52579 | 0.52579 | 0.52579 | 0.0 | 85.18 Neigh | 0.022502 | 0.022502 | 0.022502 | 0.0 | 3.65 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 2.89 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05041 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212168 -507.1295 -507.1295 -71.855518 -383.40506 -156.51639 324.3549 -507.1295 0 212200 -507.13023 -507.13023 -2.4302177 -32.170365 10.703907 14.175805 -507.13023 0 212300 -507.13027 -507.13027 -0.14754751 -1.3391432 0.48524303 0.41125764 -507.13027 0 212400 -507.13027 -507.13027 0.19419617 0.40987815 0.06181327 0.11089709 -507.13027 0 212500 -507.13027 -507.13027 0.2271394 0.45801249 0.24712417 -0.023718468 -507.13027 0 212600 -507.13027 -507.13027 0.00041021432 0.00053684597 0.00055025955 0.00014353744 -507.13027 0 212700 -507.13027 -507.13027 -9.8964362e-06 -6.4860191e-06 -1.3258591e-05 -9.944698e-06 -507.13027 0 212800 -507.13027 -507.13027 -3.9351754e-07 -3.0096857e-07 -3.6391118e-07 -5.1567288e-07 -507.13027 0 212900 -507.13027 -507.13027 7.6658466e-09 1.1479612e-08 1.4733021e-08 -3.2150934e-09 -507.13027 0 212968 -507.13027 -507.13027 5.585107e-09 8.7299277e-09 7.2368613e-09 7.8853198e-10 -507.13027 0 Loop time of 0.927447 on 1 procs for 800 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 = -507.129495509 -507.130270958 -507.130270958 Force two-norm initial, final = 0.433355 9.09652e-12 Force max component initial, final = 0.303164 6.90422e-12 Final line search alpha, max atom move = 1 6.90422e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8018 | 0.8018 | 0.8018 | 0.0 | 86.45 Neigh | 0.021572 | 0.021572 | 0.021572 | 0.0 | 2.33 Comm | 0.033737 | 0.033737 | 0.033737 | 0.0 | 3.64 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.06938 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212968 -507.08916 -507.08916 -28.804994 -195.97494 -135.07241 244.63237 -507.08916 0 213000 -507.08954 -507.08954 -34.176786 -6.8955098 -90.265911 -5.3689375 -507.08954 0 213100 -507.08956 -507.08956 1.6432631 3.5481162 0.14091997 1.240753 -507.08956 0 213200 -507.08956 -507.08956 1.9399502 2.8036012 0.60181218 2.4144373 -507.08956 0 213300 -507.08956 -507.08956 -0.08775907 -0.051454954 -0.057678941 -0.15414331 -507.08956 0 213400 -507.08956 -507.08956 -0.00012373296 -4.3633237e-05 -0.0002162166 -0.00011134905 -507.08956 0 213500 -507.08956 -507.08956 -1.2405366e-07 -1.8047963e-07 1.2137073e-06 -1.4053886e-06 -507.08956 0 213600 -507.08956 -507.08956 -1.813419e-08 -1.3218533e-08 -1.9147839e-08 -2.2036199e-08 -507.08956 0 213661 -507.08956 -507.08956 -1.40746e-09 -1.2506073e-09 -2.2818475e-09 -6.8992528e-10 -507.08956 0 Loop time of 0.679887 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.089159994 -507.089562752 -507.089562752 Force two-norm initial, final = 0.283244 2.79021e-12 Force max component initial, final = 0.193455 1.80465e-12 Final line search alpha, max atom move = 1 1.80465e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59323 | 0.59323 | 0.59323 | 0.0 | 87.25 Neigh | 0.0096531 | 0.0096531 | 0.0096531 | 0.0 | 1.42 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.80 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.0572 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22262 ave 22262 max 22262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22262 Ave neighs/atom = 191.914 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213661 -507.06749 -507.06749 3.9609449 -54.539411 -89.944926 156.36717 -507.06749 0 213700 -507.06762 -507.06762 0.31670865 -6.3395038 23.30366 -16.01403 -507.06762 0 213800 -507.06763 -507.06763 -0.13020763 -0.30260669 0.3900216 -0.47803779 -507.06763 0 213900 -507.06763 -507.06763 -0.022762059 -0.026187191 -0.020332217 -0.02176677 -507.06763 0 214000 -507.06763 -507.06763 -0.0033946534 -0.0022390313 -0.0051825899 -0.002762339 -507.06763 0 214100 -507.06763 -507.06763 7.8142778e-07 8.95241e-07 -3.3268847e-07 1.7817308e-06 -507.06763 0 214200 -507.06763 -507.06763 2.594714e-09 -7.7535712e-09 8.0568153e-09 7.4808977e-09 -507.06763 0 214208 -507.06763 -507.06763 4.9571079e-09 3.4935817e-09 7.0004042e-09 4.3773378e-09 -507.06763 0 Loop time of 0.530124 on 1 procs for 547 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.067488944 -507.067626402 -507.067626402 Force two-norm initial, final = 0.156555 7.56823e-12 Force max component initial, final = 0.123667 5.53692e-12 Final line search alpha, max atom move = 1 5.53692e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46211 | 0.46211 | 0.46211 | 0.0 | 87.17 Neigh | 0.0074167 | 0.0074167 | 0.0074167 | 0.0 | 1.40 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 2.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04498 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 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 : 214208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214208 -507.06366 -507.06366 21.055096 40.160567 -31.391987 54.396707 -507.06366 0 214300 -507.06367 -507.06367 -0.93286528 -0.28530456 -1.3769088 -1.1363824 -507.06367 0 214400 -507.06367 -507.06367 -0.017596504 -0.065372063 0.021119721 -0.0085371693 -507.06367 0 214500 -507.06367 -507.06367 -0.0007114094 -0.0015719975 0.00049340047 -0.0010556311 -507.06367 0 214600 -507.06367 -507.06367 6.4777973e-06 6.5221661e-06 6.4075885e-06 6.5036372e-06 -507.06367 0 214685 -507.06367 -507.06367 -7.3371469e-09 -6.6404808e-08 -7.9320846e-08 1.2371421e-07 -507.06367 0 Loop time of 0.454238 on 1 procs for 477 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 = -507.063659916 -507.063670994 -507.063670994 Force two-norm initial, final = 0.0601445 1.29643e-10 Force max component initial, final = 0.0430243 9.7851e-11 Final line search alpha, max atom move = 1 9.7851e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40223 | 0.40223 | 0.40223 | 0.0 | 88.55 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.18 Comm | 0.012321 | 0.012321 | 0.012321 | 0.0 | 2.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.09 Other | | 0.03838 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214685 -507.07807 -507.07807 33.277876 131.94452 27.744944 -59.855832 -507.07807 0 214700 -507.07813 -507.07813 15.23512 18.788168 26.793669 0.12352407 -507.07813 0 214800 -507.07813 -507.07813 5.9538594 5.1175156 4.7924428 7.9516198 -507.07813 0 214900 -507.07813 -507.07813 1.5672921 2.0932384 1.1436605 1.4649775 -507.07813 0 215000 -507.07813 -507.07813 0.50292638 0.92187562 0.37722389 0.20967961 -507.07813 0 215100 -507.07813 -507.07813 0.056731801 0.067247236 0.0033514568 0.099596711 -507.07813 0 215200 -507.07813 -507.07813 1.4960057e-05 3.0563884e-05 -8.6580124e-05 0.00010089641 -507.07813 0 215255 -507.07813 -507.07813 -4.889583e-05 -6.8291919e-05 -1.6869871e-05 -6.15257e-05 -507.07813 0 Loop time of 0.557329 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.078072009 -507.078132903 -507.078132903 Force two-norm initial, final = 0.122051 7.45101e-08 Force max component initial, final = 0.104363 5.40133e-08 Final line search alpha, max atom move = 1 5.40133e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48789 | 0.48789 | 0.48789 | 0.0 | 87.54 Neigh | 0.0054462 | 0.0054462 | 0.0054462 | 0.0 | 0.98 Comm | 0.015452 | 0.015452 | 0.015452 | 0.0 | 2.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04784 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215255 -507.11276 -507.11276 38.177201 230.56919 74.481458 -190.51904 -507.11276 0 215300 -507.11307 -507.11307 -1.183523 0.35653678 -0.82242814 -3.0846778 -507.11307 0 215400 -507.11307 -507.11307 0.019276996 0.016722555 0.042758073 -0.0016496389 -507.11307 0 215500 -507.11307 -507.11307 0.067413333 0.086106211 0.074631582 0.041502206 -507.11307 0 215600 -507.11307 -507.11307 0.00067830977 0.00035733838 0.00102093 0.00065666089 -507.11307 0 215686 -507.11307 -507.11307 2.4588662e-06 -4.282119e-07 5.8050621e-06 1.9997483e-06 -507.11307 0 Loop time of 0.444231 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.112764041 -507.113073828 -507.113073828 Force two-norm initial, final = 0.255201 4.8786e-09 Force max component initial, final = 0.182367 4.59123e-09 Final line search alpha, max atom move = 1 4.59123e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37736 | 0.37736 | 0.37736 | 0.0 | 84.95 Neigh | 0.016168 | 0.016168 | 0.016168 | 0.0 | 3.64 Comm | 0.012935 | 0.012935 | 0.012935 | 0.0 | 2.91 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.0373 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215686 -507.16839 -507.16839 52.53641 377.1893 98.464753 -318.04482 -507.16839 0 215700 -507.16899 -507.16899 -4.2226076 -16.668816 -2.9394346 6.9404277 -507.16899 0 215800 -507.16911 -507.16911 -2.2421683 -2.9211492 -2.2346038 -1.5707518 -507.16911 0 215900 -507.16912 -507.16912 -3.7115208 -4.1530794 -3.1392851 -3.8421981 -507.16912 0 216000 -507.16912 -507.16912 0.04918923 0.09596307 0.0429909 0.0086137199 -507.16912 0 216100 -507.16912 -507.16912 -1.2569137e-06 0.00013356149 0.00012332698 -0.00026065921 -507.16912 0 216200 -507.16912 -507.16912 1.8207786e-06 -3.893656e-06 4.9273472e-06 4.4286447e-06 -507.16912 0 216300 -507.16912 -507.16912 3.4062157e-08 2.1983386e-08 7.7531925e-08 2.6711586e-09 -507.16912 0 216400 -507.16912 -507.16912 1.6052061e-09 1.5935214e-09 1.9374775e-09 1.2846194e-09 -507.16912 0 216404 -507.16912 -507.16912 -2.6353792e-10 -1.0408888e-09 3.4148965e-10 -9.1214558e-11 -507.16912 0 Loop time of 0.690921 on 1 procs for 718 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 = -507.168386569 -507.169115751 -507.169115751 Force two-norm initial, final = 0.413599 1.47063e-12 Force max component initial, final = 0.298311 8.23045e-13 Final line search alpha, max atom move = 1 8.23045e-13 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5862 | 0.5862 | 0.5862 | 0.0 | 84.84 Neigh | 0.027552 | 0.027552 | 0.027552 | 0.0 | 3.99 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 2.89 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.05639 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216404 -507.24346 -507.24346 56.407111 509.16972 105.3747 -445.32308 -507.24346 0 216500 -507.24476 -507.24476 0.011555644 3.2169 -0.88248449 -2.2997486 -507.24476 0 216600 -507.24477 -507.24477 -1.1480428 -1.3909191 -0.80170939 -1.2515 -507.24477 0 216700 -507.24477 -507.24477 -0.27137408 -0.39692455 -0.42493763 0.0077399248 -507.24477 0 216800 -507.24477 -507.24477 0.17283951 -0.077043288 0.12987434 0.46568747 -507.24477 0 216900 -507.24477 -507.24477 -0.0002520003 -0.00047521267 0.0017247063 -0.0020054946 -507.24477 0 217000 -507.24477 -507.24477 -9.6368438e-07 -5.0035115e-06 -9.2450296e-07 3.0369613e-06 -507.24477 0 217100 -507.24477 -507.24477 -1.0433635e-07 -1.4149182e-07 -1.1469211e-07 -5.6825121e-08 -507.24477 0 217200 -507.24477 -507.24477 2.9416029e-09 2.1317092e-09 -1.5294982e-10 6.8460493e-09 -507.24477 0 217300 -507.24477 -507.24477 7.742177e-11 -2.3291606e-09 -5.2861374e-09 7.8475633e-09 -507.24477 0 217316 -507.24477 -507.24477 -5.6895932e-10 -3.7014398e-09 -9.5781009e-10 2.952372e-09 -507.24477 0 Loop time of 0.9078 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.243455167 -507.244766162 -507.244766162 Force two-norm initial, final = 0.5617 4.74771e-12 Force max component initial, final = 0.402643 2.92619e-12 Final line search alpha, max atom move = 1 2.92619e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7752 | 0.7752 | 0.7752 | 0.0 | 85.39 Neigh | 0.029414 | 0.029414 | 0.029414 | 0.0 | 3.24 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 2.91 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.09 Other | | 0.07575 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217316 -507.33539 -507.33539 40.748743 592.49974 108.10751 -578.36101 -507.33539 0 217400 -507.33745 -507.33745 -13.108766 -13.247833 -12.978417 -13.100048 -507.33745 0 217500 -507.33746 -507.33746 -0.18468004 -0.12796746 -0.13816466 -0.287908 -507.33746 0 217600 -507.33746 -507.33746 0.12565408 0.1395002 0.10952556 0.12793647 -507.33746 0 217700 -507.33746 -507.33746 0.0033402607 0.060898637 0.0096955014 -0.060573356 -507.33746 0 217800 -507.33746 -507.33746 2.7793942e-06 3.3059074e-05 -2.076675e-05 -3.9541417e-06 -507.33746 0 217900 -507.33746 -507.33746 9.3347204e-07 1.5606496e-06 1.9097279e-06 -6.6996136e-07 -507.33746 0 218000 -507.33746 -507.33746 1.1175385e-07 1.5378616e-07 8.3191118e-08 9.8284289e-08 -507.33746 0 218100 -507.33746 -507.33746 2.4985771e-09 7.0392e-11 1.1523783e-08 -4.0984435e-09 -507.33746 0 218184 -507.33746 -507.33746 2.9673489e-09 5.2703699e-09 6.8278836e-09 -3.1962069e-09 -507.33746 0 Loop time of 0.844003 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.33539484 -507.337463419 -507.337463419 Force two-norm initial, final = 0.686113 7.51401e-12 Force max component initial, final = 0.468465 5.39794e-12 Final line search alpha, max atom move = 1 5.39794e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72863 | 0.72863 | 0.72863 | 0.0 | 86.33 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.33 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 2.85 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07062 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218184 -507.44161 -507.44161 -6.7849698 613.89825 103.4308 -737.68396 -507.44161 0 218200 -507.44407 -507.44407 49.744934 152.42064 -67.66321 64.477373 -507.44407 0 218300 -507.44468 -507.44468 -18.724141 -3.0584282 -2.5988812 -50.515112 -507.44468 0 218400 -507.44471 -507.44471 1.7741694 -0.15492739 2.9686625 2.508773 -507.44471 0 218500 -507.44471 -507.44471 -0.024122874 0.093478935 0.039838356 -0.20568591 -507.44471 0 218600 -507.44471 -507.44471 -3.8921514e-05 -0.00062284359 0.00067337223 -0.00016729318 -507.44471 0 218700 -507.44471 -507.44471 -1.2918306e-05 -7.005685e-05 3.1013082e-05 2.8884778e-07 -507.44471 0 218800 -507.44471 -507.44471 9.2408322e-09 1.3303463e-07 -9.2628992e-08 -1.2683137e-08 -507.44471 0 218900 -507.44471 -507.44471 3.8182845e-09 3.2979125e-09 1.818149e-08 -1.0024549e-08 -507.44471 0 218913 -507.44471 -507.44471 -4.2117117e-09 -4.413755e-09 -5.9441716e-10 -7.6269631e-09 -507.44471 0 Loop time of 0.791526 on 1 procs for 729 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 = -507.441605574 -507.444709033 -507.444709033 Force two-norm initial, final = 0.795578 7.52498e-12 Force max component initial, final = 0.583143 6.0297e-12 Final line search alpha, max atom move = 1 6.0297e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64635 | 0.64635 | 0.64635 | 0.0 | 81.66 Neigh | 0.053907 | 0.053907 | 0.053907 | 0.0 | 6.81 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 3.39 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.06354 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218913 -507.56079 -507.56079 -105.09065 558.53477 82.309967 -956.11669 -507.56079 0 219000 -507.56539 -507.56539 16.347875 38.461796 4.9614949 5.620335 -507.56539 0 219100 -507.56544 -507.56544 4.1217033 4.5881822 5.7088269 2.0681009 -507.56544 0 219200 -507.56545 -507.56545 1.9013917 2.4797103 2.1041317 1.120333 -507.56545 0 219300 -507.56545 -507.56545 0.083518341 0.10727648 0.066433893 0.076844651 -507.56545 0 219400 -507.56545 -507.56545 -0.015862662 -0.0095936027 -0.020783047 -0.017211336 -507.56545 0 219500 -507.56545 -507.56545 -0.00036012831 0.00073040712 0.0023671774 -0.0041779695 -507.56545 0 219600 -507.56545 -507.56545 0.00010279875 7.7780153e-05 0.000147819 8.2797093e-05 -507.56545 0 219700 -507.56545 -507.56545 -5.7501706e-08 -9.3748486e-08 6.5325614e-08 -1.4408225e-07 -507.56545 0 219800 -507.56545 -507.56545 -2.2587135e-09 -7.3816948e-09 -3.3605243e-09 3.9660786e-09 -507.56545 0 219804 -507.56545 -507.56545 2.0723985e-10 1.122061e-09 8.9787842e-10 -1.3982199e-09 -507.56545 0 Loop time of 0.952961 on 1 procs for 891 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 = -507.560794907 -507.565448994 -507.565448994 Force two-norm initial, final = 0.917378 2.34813e-12 Force max component initial, final = 0.755628 1.10512e-12 Final line search alpha, max atom move = 1 1.10512e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78867 | 0.78867 | 0.78867 | 0.0 | 82.76 Neigh | 0.054874 | 0.054874 | 0.054874 | 0.0 | 5.76 Comm | 0.029047 | 0.029047 | 0.029047 | 0.0 | 3.05 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.07929 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219804 -507.69377 -507.69377 -225.00904 436.64117 49.52727 -1161.1956 -507.69377 0 219900 -507.69969 -507.69969 10.983894 -11.779124 -28.233002 72.963807 -507.69969 0 220000 -507.69972 -507.69972 -7.4791014 -8.7859109 -7.4386701 -6.2127234 -507.69972 0 220100 -507.69972 -507.69972 0.45295542 2.0076838 -0.275362 -0.37345553 -507.69972 0 220200 -507.69972 -507.69972 0.07093582 -0.18879493 0.01688629 0.3847161 -507.69972 0 220300 -507.69972 -507.69972 0.0027962028 0.0041157433 0.003439448 0.00083341725 -507.69972 0 220400 -507.69972 -507.69972 -0.0004166088 -0.00049879285 -0.00026121603 -0.00048981754 -507.69972 0 220500 -507.69972 -507.69972 -9.368799e-07 -8.3714663e-06 -6.9390516e-07 6.2547318e-06 -507.69972 0 220600 -507.69972 -507.69972 -1.4254503e-08 -1.7900677e-08 2.0752369e-09 -2.6938069e-08 -507.69972 0 220700 -507.69972 -507.69972 5.406463e-10 2.3650662e-09 6.96237e-09 -7.7054972e-09 -507.69972 0 220731 -507.69972 -507.69972 1.7789758e-09 -9.2354384e-10 7.7086148e-10 5.4896097e-09 -507.69972 0 Loop time of 1.00506 on 1 procs for 927 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 = -507.69376791 -507.699721983 -507.699721983 Force two-norm initial, final = 1.02681 5.24018e-12 Force max component initial, final = 0.917392 4.3374e-12 Final line search alpha, max atom move = 1 4.3374e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83141 | 0.83141 | 0.83141 | 0.0 | 82.72 Neigh | 0.056582 | 0.056582 | 0.056582 | 0.0 | 5.63 Comm | 0.030804 | 0.030804 | 0.030804 | 0.0 | 3.06 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.09 Other | | 0.0851 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220731 -507.836 -507.836 -192.85406 413.56007 85.994075 -1078.1163 -507.836 0 220800 -507.84035 -507.84035 -9.950603 -78.571726 -25.873352 74.593269 -507.84035 0 220900 -507.84045 -507.84045 34.904147 29.046115 27.013674 48.652652 -507.84045 0 221000 -507.84047 -507.84047 3.0613592 5.9461648 5.4046497 -2.1667369 -507.84047 0 221100 -507.84048 -507.84048 1.3264357 1.3603889 0.62037398 1.9985441 -507.84048 0 221200 -507.84048 -507.84048 0.35011206 -0.10995297 0.75737884 0.40291032 -507.84048 0 221300 -507.84048 -507.84048 0.69446636 0.84017941 2.1513115 -0.90809181 -507.84048 0 221400 -507.84048 -507.84048 0.091111696 0.074013745 0.12266635 0.076654995 -507.84048 0 221500 -507.84048 -507.84048 -0.018033866 0.0083322154 0.031455106 -0.09388892 -507.84048 0 221600 -507.84048 -507.84048 -0.0012067587 -0.0088295765 0.0040423426 0.0011669577 -507.84048 0 221700 -507.84048 -507.84048 -0.00092103102 -0.00052909472 -0.00060877298 -0.0016252254 -507.84048 0 221800 -507.84048 -507.84048 -5.9604777e-05 0.00014780579 0.00016515808 -0.00049177821 -507.84048 0 221900 -507.84048 -507.84048 -7.6492258e-07 -1.4782066e-06 1.1228298e-07 -9.2884406e-07 -507.84048 0 221929 -507.84048 -507.84048 3.8653316e-09 3.1663611e-08 5.6580164e-09 -2.5725633e-08 -507.84048 0 Loop time of 1.30312 on 1 procs for 1198 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 = -507.836002584 -507.840477037 -507.840477037 Force two-norm initial, final = 0.95537 3.87515e-11 Force max component initial, final = 0.851426 2.49947e-11 Final line search alpha, max atom move = 1 2.49947e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 80.12 Neigh | 0.11273 | 0.11273 | 0.11273 | 0.0 | 8.65 Comm | 0.040794 | 0.040794 | 0.040794 | 0.0 | 3.13 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.09 Other | | 0.1041 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 246 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 : 221929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221929 -507.97246 -507.97246 -148.79349 362.25526 141.96714 -950.60287 -507.97246 0 222000 -507.97563 -507.97563 21.82172 36.307951 16.481227 12.675981 -507.97563 0 222100 -507.97569 -507.97569 0.70264777 0.12928393 1.9536451 0.025014302 -507.97569 0 222200 -507.97569 -507.97569 0.020355631 -0.52680611 0.26439174 0.32348127 -507.97569 0 222300 -507.97569 -507.97569 -1.6722152 -3.0855506 -1.2984617 -0.63263329 -507.97569 0 222400 -507.97569 -507.97569 -0.0060819459 -0.0097453155 0.010571412 -0.019071935 -507.97569 0 222500 -507.97569 -507.97569 -0.0013515072 -0.00093217895 -0.00095416279 -0.00216818 -507.97569 0 222600 -507.97569 -507.97569 -5.4959282e-05 -5.2300618e-05 -5.77533e-05 -5.4823927e-05 -507.97569 0 222700 -507.97569 -507.97569 3.2934837e-08 2.4292898e-08 3.1084009e-08 4.3427605e-08 -507.97569 0 222800 -507.97569 -507.97569 6.0890626e-09 -6.5339011e-10 2.2842757e-08 -3.9221785e-09 -507.97569 0 222839 -507.97569 -507.97569 -7.6620256e-09 1.523776e-09 -1.6232297e-08 -8.2775554e-09 -507.97569 0 Loop time of 0.923235 on 1 procs for 910 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.972459243 -507.975694022 -507.975694022 Force two-norm initial, final = 0.845539 1.45085e-11 Force max component initial, final = 0.750529 1.28135e-11 Final line search alpha, max atom move = 1 1.28135e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79304 | 0.79304 | 0.79304 | 0.0 | 85.90 Neigh | 0.024437 | 0.024437 | 0.024437 | 0.0 | 2.65 Comm | 0.026533 | 0.026533 | 0.026533 | 0.0 | 2.87 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.07816 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222839 -508.09588 -508.09588 -214.27774 167.64489 155.76055 -966.23865 -508.09588 0 222900 -508.09898 -508.09898 67.818145 107.92812 111.75429 -16.227976 -508.09898 0 223000 -508.0991 -508.0991 -1.0139097 0.59540442 0.22000697 -3.8571404 -508.0991 0 223100 -508.0991 -508.0991 -1.0549272 -1.1706807 -0.56468331 -1.4294176 -508.0991 0 223200 -508.0991 -508.0991 0.0023043353 0.036234503 0.031823751 -0.061145248 -508.0991 0 223300 -508.0991 -508.0991 0.043608457 0.0060514485 0.12479278 -1.8858195e-05 -508.0991 0 223400 -508.0991 -508.0991 -0.0044830662 -0.10110423 0.040189911 0.047465125 -508.0991 0 223500 -508.0991 -508.0991 -0.025357436 -0.048519986 0.019345268 -0.046897588 -508.0991 0 223600 -508.0991 -508.0991 -0.0026274176 0.005732589 -0.0098140372 -0.0038008046 -508.0991 0 223700 -508.0991 -508.0991 -2.7156625e-06 -2.8280326e-06 -3.9135283e-06 -1.4054266e-06 -508.0991 0 223800 -508.0991 -508.0991 1.7574486e-08 -7.3464978e-08 9.640885e-08 2.9779586e-08 -508.0991 0 223810 -508.0991 -508.0991 7.0785242e-09 -2.9499747e-08 5.9761586e-09 4.4759161e-08 -508.0991 0 Loop time of 1.0192 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.095878199 -508.099102081 -508.099102081 Force two-norm initial, final = 0.818224 4.42643e-11 Force max component initial, final = 0.762737 3.53375e-11 Final line search alpha, max atom move = 1 3.53375e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85326 | 0.85326 | 0.85326 | 0.0 | 83.72 Neigh | 0.050387 | 0.050387 | 0.050387 | 0.0 | 4.94 Comm | 0.030001 | 0.030001 | 0.030001 | 0.0 | 2.94 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.08445 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223810 -508.20555 -508.20555 -324.62501 -123.86286 156.88015 -1006.8923 -508.20555 0 223900 -508.20887 -508.20887 1.6590463 -21.485018 39.997171 -13.535014 -508.20887 0 224000 -508.20889 -508.20889 0.53312631 -2.8114482 0.7563601 3.654467 -508.20889 0 224100 -508.20889 -508.20889 1.9703693 0.21271789 0.50711933 5.1912707 -508.20889 0 224200 -508.20889 -508.20889 -0.45706315 -0.84763495 0.14189932 -0.66545382 -508.20889 0 224300 -508.20889 -508.20889 -0.0004690172 0.00033238054 3.0178785e-05 -0.0017696109 -508.20889 0 224400 -508.20889 -508.20889 -0.0010055088 -0.0012823505 -0.00056658905 -0.0011675869 -508.20889 0 224500 -508.20889 -508.20889 -2.3354825e-07 -2.5396721e-07 -3.8483478e-07 -6.1842767e-08 -508.20889 0 224600 -508.20889 -508.20889 1.0295186e-09 1.7625878e-08 -1.7716135e-09 -1.2765708e-08 -508.20889 0 224700 -508.20889 -508.20889 -8.0538324e-09 -1.0955197e-08 -4.902017e-09 -8.3042832e-09 -508.20889 0 224725 -508.20889 -508.20889 -9.8995898e-09 -1.2031436e-08 -3.5401933e-09 -1.412714e-08 -508.20889 0 Loop time of 0.975948 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.20554832 -508.208893472 -508.208893472 Force two-norm initial, final = 0.84369 1.56137e-11 Force max component initial, final = 0.794666 1.11505e-11 Final line search alpha, max atom move = 1 1.11505e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82559 | 0.82559 | 0.82559 | 0.0 | 84.59 Neigh | 0.03814 | 0.03814 | 0.03814 | 0.0 | 3.91 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 2.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.09 Other | | 0.08251 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224725 -508.29876 -508.29876 -326.59414 -369.70046 236.11723 -846.1992 -508.29876 0 224800 -508.30091 -508.30091 -10.661337 -15.711171 8.0622184 -24.335059 -508.30091 0 224900 -508.30094 -508.30094 0.23691243 0.99577072 1.2468353 -1.5318687 -508.30094 0 225000 -508.30094 -508.30094 1.7426522 0.9484075 2.0324537 2.2470956 -508.30094 0 225100 -508.30094 -508.30094 -1.216261 -0.89656322 -1.4146507 -1.3375691 -508.30094 0 225200 -508.30094 -508.30094 0.0068733339 -0.087797219 -0.0013775912 0.10979481 -508.30094 0 225300 -508.30094 -508.30094 0.00074694852 0.00076522829 -4.4360394e-06 0.0014800533 -508.30094 0 225400 -508.30094 -508.30094 9.1776917e-08 1.6726096e-06 3.7617773e-08 -1.4348967e-06 -508.30094 0 225500 -508.30094 -508.30094 8.7414171e-09 1.3276857e-08 5.5551205e-09 7.3922737e-09 -508.30094 0 225600 -508.30094 -508.30094 -1.8073474e-08 -2.2608187e-08 -7.9948986e-09 -2.3617337e-08 -508.30094 0 225649 -508.30094 -508.30094 -5.1438316e-09 -6.611184e-09 -3.4945849e-09 -5.3257261e-09 -508.30094 0 Loop time of 0.977526 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.298764794 -508.300936355 -508.300936355 Force two-norm initial, final = 0.775641 7.44133e-12 Force max component initial, final = 0.667672 5.21584e-12 Final line search alpha, max atom move = 1 5.21584e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83173 | 0.83173 | 0.83173 | 0.0 | 85.08 Neigh | 0.033496 | 0.033496 | 0.033496 | 0.0 | 3.43 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 2.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.08299 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225649 -508.36714 -508.36714 -227.4808 -524.36965 348.57287 -506.64562 -508.36714 0 225700 -508.36788 -508.36788 10.748884 -3.8959507 -2.5882163 38.73082 -508.36788 0 225800 -508.36791 -508.36791 5.5177361 4.8071288 -3.2068673 14.952947 -508.36791 0 225900 -508.36791 -508.36791 -0.23872236 -0.32565051 -2.1775406 1.787024 -508.36791 0 226000 -508.36791 -508.36791 -0.25184894 -0.2151739 -0.22911348 -0.31125942 -508.36791 0 226100 -508.36791 -508.36791 -0.22737867 0.20376477 -0.43885744 -0.44704334 -508.36791 0 226200 -508.36791 -508.36791 -0.010398002 -0.019206971 -0.0037602834 -0.0082267534 -508.36791 0 226300 -508.36791 -508.36791 -0.00079196564 -0.0017920553 3.036866e-05 -0.00061421033 -508.36791 0 226400 -508.36791 -508.36791 4.891856e-05 -3.1105798e-05 0.00016482224 1.3039235e-05 -508.36791 0 226500 -508.36791 -508.36791 3.4032613e-08 1.7093243e-07 -2.1770935e-08 -4.7063659e-08 -508.36791 0 226600 -508.36791 -508.36791 -2.5653284e-09 -9.2780688e-09 2.2432709e-09 -6.6118735e-10 -508.36791 0 226665 -508.36791 -508.36791 2.3460689e-09 1.094052e-08 -8.3794348e-09 4.4771216e-09 -508.36791 0 Loop time of 1.09254 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.367143098 -508.367908106 -508.367908106 Force two-norm initial, final = 0.646467 1.15134e-11 Force max component initial, final = 0.41365 8.63109e-12 Final line search alpha, max atom move = 1 8.63109e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91671 | 0.91671 | 0.91671 | 0.0 | 83.91 Neigh | 0.051491 | 0.051491 | 0.051491 | 0.0 | 4.71 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 2.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.09106 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226665 -508.40446 -508.40446 -88.381468 -572.11391 431.84701 -124.87751 -508.40446 0 226700 -508.40462 -508.40462 4.4720643 4.5488909 3.4650456 5.4022566 -508.40462 0 226800 -508.40462 -508.40462 -3.2766231 -3.0757857 -3.1873058 -3.5667779 -508.40462 0 226900 -508.40462 -508.40462 -1.1092669 -2.1825713 -2.2110143 1.0657849 -508.40462 0 227000 -508.40462 -508.40462 0.38835344 -0.30626468 -0.20896498 1.68029 -508.40462 0 227100 -508.40462 -508.40462 -0.0019195379 -0.0085843286 -0.011264433 0.014090148 -508.40462 0 227200 -508.40462 -508.40462 -0.00022606348 -0.00021642338 -0.0002443037 -0.00021746334 -508.40462 0 227210 -508.40462 -508.40462 -7.9894158e-05 -7.7767565e-05 -6.0466135e-05 -0.00010144877 -508.40462 0 Loop time of 0.585111 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.40446168 -508.404624174 -508.404624174 Force two-norm initial, final = 0.574633 1.79803e-07 Force max component initial, final = 0.451251 8.00154e-08 Final line search alpha, max atom move = 1 8.00154e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5104 | 0.5104 | 0.5104 | 0.0 | 87.23 Neigh | 0.0058365 | 0.0058365 | 0.0058365 | 0.0 | 1.00 Comm | 0.016372 | 0.016372 | 0.016372 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.05181 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227210 -508.40984 -508.40984 47.527118 -531.88277 478.25713 196.20699 -508.40984 0 227300 -508.4101 -508.4101 0.28384631 -1.3882892 2.8931443 -0.65331614 -508.4101 0 227400 -508.4101 -508.4101 -1.9771783 0.015740702 -1.2797132 -4.6675624 -508.4101 0 227500 -508.4101 -508.4101 -0.50708133 0.22325591 -1.2232349 -0.52126504 -508.4101 0 227600 -508.4101 -508.4101 0.07989135 0.13077169 0.18103452 -0.072132163 -508.4101 0 227700 -508.4101 -508.4101 -9.1132651e-06 0.00016188231 0.00019098049 -0.00038020259 -508.4101 0 227800 -508.4101 -508.4101 1.6854947e-05 4.1500732e-06 2.9322262e-05 1.7092507e-05 -508.4101 0 227849 -508.4101 -508.4101 8.5415193e-09 -2.5732829e-08 1.8739071e-08 3.2618316e-08 -508.4101 0 Loop time of 0.687921 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.409840338 -508.410102548 -508.410102548 Force two-norm initial, final = 0.587835 2.1184e-10 Force max component initial, final = 0.419498 4.56849e-11 Final line search alpha, max atom move = 1 4.56849e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60095 | 0.60095 | 0.60095 | 0.0 | 87.36 Neigh | 0.00704 | 0.00704 | 0.00704 | 0.0 | 1.02 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 2.74 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.0603 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 227849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227849 -508.35369 -508.35369 158.72988 77.536303 19.112888 379.54046 -508.35369 0 227900 -508.354 -508.354 -25.208128 -21.765296 -51.850315 -2.0087744 -508.354 0 228000 -508.35401 -508.35401 0.020955607 4.8370849e-06 0.20428812 -0.14142614 -508.35401 0 228100 -508.35401 -508.35401 0.0099935044 0.0090033024 0.010256524 0.010720687 -508.35401 0 228200 -508.35401 -508.35401 -0.00064347025 -0.00019052278 -0.00016492067 -0.0015749673 -508.35401 0 228300 -508.35401 -508.35401 6.2971254e-08 1.0249673e-07 -8.9003568e-07 9.7645271e-07 -508.35401 0 228400 -508.35401 -508.35401 8.3690587e-08 7.4055135e-08 4.6008506e-08 1.3100812e-07 -508.35401 0 228428 -508.35401 -508.35401 2.7653774e-08 4.5585174e-08 1.2922958e-08 2.445319e-08 -508.35401 0 Loop time of 0.609832 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.353691531 -508.354010061 -508.354010061 Force two-norm initial, final = 0.314519 5.306e-11 Force max component initial, final = 0.299353 3.59573e-11 Final line search alpha, max atom move = 1 3.59573e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51807 | 0.51807 | 0.51807 | 0.0 | 84.95 Neigh | 0.021071 | 0.021071 | 0.021071 | 0.0 | 3.46 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.05208 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228428 -508.32686 -508.32686 116.34223 -507.9809 446.15694 410.85065 -508.32686 0 228500 -508.32741 -508.32741 20.112473 16.334976 32.449517 11.552927 -508.32741 0 228600 -508.32742 -508.32742 -0.83345509 -0.83671088 -2.3498588 0.68620441 -508.32742 0 228700 -508.32742 -508.32742 -0.029494461 -0.091635668 -0.028676901 0.031829185 -508.32742 0 228800 -508.32742 -508.32742 -0.037803132 0.44215437 -0.30907034 -0.24649342 -508.32742 0 228900 -508.32742 -508.32742 -0.024050628 -0.0010225509 -0.024671681 -0.046457651 -508.32742 0 229000 -508.32742 -508.32742 -0.0016578113 -0.0022572265 -0.00073162221 -0.0019845851 -508.32742 0 229100 -508.32742 -508.32742 -5.1158621e-05 -4.708616e-05 0.00010122483 -0.00020761453 -508.32742 0 229200 -508.32742 -508.32742 6.2276633e-07 5.0686134e-07 6.6185791e-07 6.9957974e-07 -508.32742 0 229300 -508.32742 -508.32742 2.4681371e-08 3.0901749e-08 1.6588821e-08 2.6553542e-08 -508.32742 0 229362 -508.32742 -508.32742 5.121229e-09 1.3897121e-08 2.4460088e-09 -9.7944256e-10 -508.32742 0 Loop time of 0.97653 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.326861839 -508.327416076 -508.327416076 Force two-norm initial, final = 0.631556 1.20871e-11 Force max component initial, final = 0.400693 1.09657e-11 Final line search alpha, max atom move = 1 1.09657e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85184 | 0.85184 | 0.85184 | 0.0 | 87.23 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 1.09 Comm | 0.027271 | 0.027271 | 0.027271 | 0.0 | 2.79 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.10 Other | | 0.08565 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229362 -508.27377 -508.27377 124.47052 -502.44078 436.46611 439.38624 -508.27377 0 229400 -508.2743 -508.2743 -18.799118 54.120966 -44.728029 -65.790292 -508.2743 0 229500 -508.27432 -508.27432 0.45222441 1.1179711 -0.82369721 1.0623993 -508.27432 0 229600 -508.27432 -508.27432 0.34980485 0.52246437 0.53028303 -0.0033328542 -508.27432 0 229700 -508.27432 -508.27432 -0.50821477 -0.9017768 -0.43079972 -0.19206781 -508.27432 0 229800 -508.27432 -508.27432 0.0020644824 0.0023067254 0.0019395341 0.0019471878 -508.27432 0 229900 -508.27432 -508.27432 1.4037999e-06 -3.899981e-07 -1.2032824e-06 5.8046801e-06 -508.27432 0 230000 -508.27432 -508.27432 5.1649691e-09 -3.7240129e-08 5.9809767e-08 -7.0747315e-09 -508.27432 0 230100 -508.27432 -508.27432 1.741669e-08 2.7330508e-08 9.4951173e-09 1.5424445e-08 -508.27432 0 230127 -508.27432 -508.27432 1.053704e-09 -3.1918516e-09 1.7887963e-09 4.5641671e-09 -508.27432 0 Loop time of 0.854981 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.273771609 -508.274322661 -508.274322661 Force two-norm initial, final = 0.636304 4.93873e-12 Force max component initial, final = 0.396348 3.6002e-12 Final line search alpha, max atom move = 1 3.6002e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73679 | 0.73679 | 0.73679 | 0.0 | 86.18 Neigh | 0.015685 | 0.015685 | 0.015685 | 0.0 | 1.83 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 2.87 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.10 Other | | 0.07694 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230127 -508.19815 -508.19815 141.31715 -456.48278 407.89382 472.54042 -508.19815 0 230200 -508.19876 -508.19876 0.38401976 0.8666688 -0.12264339 0.40803388 -508.19876 0 230300 -508.19876 -508.19876 2.1800771 0.22013627 3.8142038 2.5058912 -508.19876 0 230400 -508.19877 -508.19877 0.94909223 -0.23194573 1.4335311 1.6456913 -508.19877 0 230500 -508.19877 -508.19877 -0.48380753 0.83646473 -0.41124751 -1.8766398 -508.19877 0 230600 -508.19877 -508.19877 -0.0011418348 0.10431343 -0.094520886 -0.013218046 -508.19877 0 230678 -508.19877 -508.19877 -1.506907e-07 0.00065404653 -0.00066825604 1.3757432e-05 -508.19877 0 Loop time of 0.629327 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.198151714 -508.198766142 -508.198766142 Force two-norm initial, final = 0.618524 8.21032e-07 Force max component initial, final = 0.372787 5.27134e-07 Final line search alpha, max atom move = 1 5.27134e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53583 | 0.53583 | 0.53583 | 0.0 | 85.14 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 3.10 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.91 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05501 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230678 -508.11013 -508.11013 241.00109 -270.99619 367.88814 626.11131 -508.11013 0 230700 -508.11122 -508.11122 51.509751 -32.44857 127.12894 59.848886 -508.11122 0 230800 -508.11131 -508.11131 -2.0968903 -1.8548033 -6.0918907 1.6560232 -508.11131 0 230900 -508.11131 -508.11131 0.90975802 1.0053871 0.4981264 1.2257605 -508.11131 0 231000 -508.11131 -508.11131 -0.27992295 -0.19550477 -0.57497575 -0.069288331 -508.11131 0 231100 -508.11131 -508.11131 -0.031337624 0.0075817531 0.1572923 -0.25888692 -508.11131 0 231200 -508.11131 -508.11131 -0.004682398 -0.0059654287 -0.012904206 0.0048224408 -508.11131 0 231300 -508.11131 -508.11131 -0.00010187823 -0.00012103726 0.00025108359 -0.00043568101 -508.11131 0 231400 -508.11131 -508.11131 3.5512579e-07 7.8024375e-07 -4.2021115e-07 7.0534475e-07 -508.11131 0 231500 -508.11131 -508.11131 -8.1710218e-09 -1.326958e-10 7.0754972e-09 -3.1455867e-08 -508.11131 0 231600 -508.11131 -508.11131 -1.5275765e-08 -9.3996424e-09 -1.7470207e-08 -1.8957444e-08 -508.11131 0 231700 -508.11131 -508.11131 2.7740415e-08 2.7460055e-08 4.2917239e-08 1.284395e-08 -508.11131 0 231741 -508.11131 -508.11131 5.4990427e-09 4.9209349e-09 1.5962515e-08 -4.3863216e-09 -508.11131 0 Loop time of 1.13998 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.1101332 -508.111313445 -508.111313445 Force two-norm initial, final = 0.628927 1.4346e-11 Force max component initial, final = 0.493981 1.25944e-11 Final line search alpha, max atom move = 1 1.25944e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98527 | 0.98527 | 0.98527 | 0.0 | 86.43 Neigh | 0.022052 | 0.022052 | 0.022052 | 0.0 | 1.93 Comm | 0.032257 | 0.032257 | 0.032257 | 0.0 | 2.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.10 Other | | 0.09907 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231741 -508.02669 -508.02669 349.24173 -31.646565 315.14402 764.22775 -508.02669 0 231800 -508.02854 -508.02854 -21.585115 -8.5354813 -55.907656 -0.31220729 -508.02854 0 231900 -508.02861 -508.02861 0.15152831 0.069410806 -0.45646208 0.8416362 -508.02861 0 232000 -508.02861 -508.02861 -0.40595899 0.8596565 -1.1966069 -0.88092661 -508.02861 0 232100 -508.02861 -508.02861 0.09868395 0.077747798 0.0021281859 0.21617587 -508.02861 0 232200 -508.02861 -508.02861 -0.0019355459 0.00565193 -0.0038882499 -0.0075703179 -508.02861 0 232300 -508.02861 -508.02861 -0.0011643017 -0.0016580692 -0.00023543307 -0.0015994029 -508.02861 0 232400 -508.02861 -508.02861 -1.7863682e-06 -2.737764e-06 -2.1994738e-06 -4.2186687e-07 -508.02861 0 232500 -508.02861 -508.02861 4.5391323e-09 -2.2854236e-08 2.301948e-08 1.3452153e-08 -508.02861 0 232568 -508.02861 -508.02861 2.9199749e-09 4.2745438e-09 2.3080979e-09 2.177283e-09 -508.02861 0 Loop time of 0.89323 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.026691247 -508.028606994 -508.028606994 Force two-norm initial, final = 0.679243 8.16939e-12 Force max component initial, final = 0.603049 3.37398e-12 Final line search alpha, max atom move = 1 3.37398e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74452 | 0.74452 | 0.74452 | 0.0 | 83.35 Neigh | 0.047806 | 0.047806 | 0.047806 | 0.0 | 5.35 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 2.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.07355 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232568 -507.95961 -507.95961 297.55117 14.309227 241.71911 636.62517 -507.95961 0 232600 -507.96092 -507.96092 36.839467 31.541032 50.218493 28.758875 -507.96092 0 232700 -507.96098 -507.96098 13.099665 6.6760775 14.056252 18.566665 -507.96098 0 232800 -507.96099 -507.96099 3.8327683 3.0189508 4.2904647 4.1888893 -507.96099 0 232900 -507.96099 -507.96099 1.3215898 1.9499889 1.7238709 0.29090962 -507.96099 0 233000 -507.96099 -507.96099 -0.015139623 -0.039770224 -3.3087853e-05 -0.0056155586 -507.96099 0 233100 -507.96099 -507.96099 -0.031367151 -0.019831825 0.017018092 -0.091287718 -507.96099 0 233191 -507.96099 -507.96099 0.01273787 0.004207538 0.023824449 0.010181623 -507.96099 0 Loop time of 0.729238 on 1 procs for 623 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 = -507.959610779 -507.960987761 -507.960987761 Force two-norm initial, final = 0.559967 2.09178e-05 Force max component initial, final = 0.502486 1.88083e-05 Final line search alpha, max atom move = 1 1.88083e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58034 | 0.58034 | 0.58034 | 0.0 | 79.58 Neigh | 0.067568 | 0.067568 | 0.067568 | 0.0 | 9.27 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 3.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.05798 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 140 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 : 233191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233191 -507.91079 -507.91079 202.04659 12.805499 162.60274 430.73154 -507.91079 0 233200 -507.91127 -507.91127 -71.322643 179.86281 -186.9121 -206.91864 -507.91127 0 233300 -507.91143 -507.91143 -4.6417449 -6.6632048 -4.5106355 -2.7513942 -507.91143 0 233400 -507.91143 -507.91143 -0.079291842 0.95266315 -0.22252197 -0.96801671 -507.91143 0 233500 -507.91143 -507.91143 0.95737278 0.5821413 0.91694272 1.3730343 -507.91143 0 233600 -507.91143 -507.91143 0.16906241 -0.10918813 0.34944041 0.26693495 -507.91143 0 233700 -507.91143 -507.91143 -0.012006414 -0.015115337 -0.010407467 -0.010496438 -507.91143 0 233800 -507.91143 -507.91143 4.1400554e-05 3.8892379e-05 4.3401033e-05 4.1908249e-05 -507.91143 0 233900 -507.91143 -507.91143 -4.957174e-09 -2.911859e-07 -3.0404868e-07 5.8036306e-07 -507.91143 0 234000 -507.91143 -507.91143 -1.6799922e-08 -1.7104755e-08 -1.851535e-08 -1.4779661e-08 -507.91143 0 234028 -507.91143 -507.91143 1.5605689e-08 2.046483e-08 2.2759437e-10 2.6124643e-08 -507.91143 0 Loop time of 0.862696 on 1 procs for 837 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 = -507.91079457 -507.911431754 -507.911431754 Force two-norm initial, final = 0.378103 2.72105e-11 Force max component initial, final = 0.340053 2.06253e-11 Final line search alpha, max atom move = 1 2.06253e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73824 | 0.73824 | 0.73824 | 0.0 | 85.57 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 3.07 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 2.85 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07241 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234028 -507.88037 -507.88037 73.419931 -39.547316 66.801407 193.0057 -507.88037 0 234100 -507.88049 -507.88049 -7.4420973 -2.66647 -19.607655 -0.052166455 -507.88049 0 234200 -507.88049 -507.88049 -3.1292149 -0.2495109 -4.0876191 -5.0505148 -507.88049 0 234300 -507.88049 -507.88049 1.570106 -0.83569109 1.3640645 4.1819446 -507.88049 0 234400 -507.8805 -507.8805 0.56835205 1.0549156 0.437066 0.21307455 -507.8805 0 234500 -507.8805 -507.8805 0.0031354982 0.00026836572 0.0054471935 0.0036909354 -507.8805 0 234600 -507.8805 -507.8805 3.0787292e-06 7.0480454e-06 -8.8860966e-06 1.1074239e-05 -507.8805 0 234700 -507.8805 -507.8805 7.417263e-08 4.2526604e-08 4.6940999e-08 1.3305029e-07 -507.8805 0 234800 -507.8805 -507.8805 -4.8153095e-09 -1.4897816e-09 3.6861182e-09 -1.6642265e-08 -507.8805 0 234817 -507.8805 -507.8805 -5.5716966e-09 -4.1661409e-09 -1.0950419e-08 -1.5985295e-09 -507.8805 0 Loop time of 0.810874 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880367486 -507.880495165 -507.880495165 Force two-norm initial, final = 0.169988 1.17793e-11 Force max component initial, final = 0.152399 8.64701e-12 Final line search alpha, max atom move = 1 8.64701e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70671 | 0.70671 | 0.70671 | 0.0 | 87.15 Neigh | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.38 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 2.79 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.06945 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234817 -507.86819 -507.86819 -43.907507 -58.804659 -37.103356 -35.814507 -507.86819 0 234900 -507.86823 -507.86823 2.2992366 1.422758 1.3569131 4.1180387 -507.86823 0 235000 -507.86823 -507.86823 0.41828272 2.8474268 1.8558082 -3.4483868 -507.86823 0 235100 -507.86823 -507.86823 -2.0217378 -1.1860133 -1.8442532 -3.0349467 -507.86823 0 235200 -507.86823 -507.86823 -1.5561697 -1.4489456 -1.8616425 -1.357921 -507.86823 0 235300 -507.86823 -507.86823 0.0012776963 0.0055321776 0.012528066 -0.014227154 -507.86823 0 235400 -507.86823 -507.86823 -0.0030178863 -0.035322735 -0.018832479 0.045101554 -507.86823 0 235500 -507.86823 -507.86823 -0.0031717305 -0.011812183 -0.021776082 0.024073073 -507.86823 0 235600 -507.86823 -507.86823 -4.398988e-06 -6.7251657e-06 -6.1178471e-06 -3.53951e-07 -507.86823 0 235700 -507.86823 -507.86823 2.1212038e-08 -5.8959179e-08 6.9135035e-08 5.3460258e-08 -507.86823 0 235800 -507.86823 -507.86823 3.8353758e-09 4.6463317e-09 1.3496923e-09 5.5101033e-09 -507.86823 0 235818 -507.86823 -507.86823 7.8723049e-09 9.6549379e-09 6.6546565e-09 7.3073205e-09 -507.86823 0 Loop time of 1.06427 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.868193393 -507.868228711 -507.868228711 Force two-norm initial, final = 0.0674081 1.11187e-11 Force max component initial, final = 0.0464358 7.62405e-12 Final line search alpha, max atom move = 1 7.62405e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93484 | 0.93484 | 0.93484 | 0.0 | 87.84 Neigh | 0.0038102 | 0.0038102 | 0.0038102 | 0.0 | 0.36 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 2.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.10 Other | | 0.09513 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235818 -507.87555 -507.87555 -154.07859 -82.826181 -133.24656 -246.16302 -507.87555 0 235900 -507.8759 -507.8759 -15.83805 -17.258349 -20.692719 -9.5630826 -507.8759 0 236000 -507.87591 -507.87591 -2.3530179 -1.284568 0.19863829 -5.973124 -507.87591 0 236100 -507.87591 -507.87591 0.20867677 1.5231057 1.362857 -2.2599324 -507.87591 0 236200 -507.87591 -507.87591 0.11257638 -0.98804144 0.1980311 1.1277395 -507.87591 0 236300 -507.87591 -507.87591 0.016142673 0.20864911 -0.12051559 -0.039705492 -507.87591 0 236400 -507.87591 -507.87591 0.00098702853 0.0050379054 -0.013665716 0.011588896 -507.87591 0 236500 -507.87591 -507.87591 0.0033919143 0.0045869798 0.018675763 -0.013086999 -507.87591 0 236600 -507.87591 -507.87591 1.1967641e-05 4.6942605e-07 2.4827073e-05 1.0606423e-05 -507.87591 0 236700 -507.87591 -507.87591 2.6182991e-08 -3.1387805e-08 -3.8099053e-08 1.4803583e-07 -507.87591 0 236800 -507.87591 -507.87591 2.9945567e-10 -1.2823281e-09 1.7731098e-09 4.0758534e-10 -507.87591 0 236832 -507.87591 -507.87591 -2.3781549e-09 8.4537286e-10 -7.7356145e-10 -7.2062761e-09 -507.87591 0 Loop time of 1.08257 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.875545944 -507.875910854 -507.875910854 Force two-norm initial, final = 0.244835 6.751e-12 Force max component initial, final = 0.194379 5.69002e-12 Final line search alpha, max atom move = 1 5.69002e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90421 | 0.90421 | 0.90421 | 0.0 | 83.52 Neigh | 0.055123 | 0.055123 | 0.055123 | 0.0 | 5.09 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 2.99 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.09 Other | | 0.08962 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236832 -507.90382 -507.90382 -223.11317 -47.576489 -212.31202 -409.45101 -507.90382 0 236900 -507.90477 -507.90477 0.98302458 10.767687 11.079426 -18.898039 -507.90477 0 237000 -507.90479 -507.90479 -1.7374663 -4.1845859 -3.3046337 2.2768206 -507.90479 0 237100 -507.90479 -507.90479 1.290245 0.29970865 0.85336371 2.7176627 -507.90479 0 237200 -507.90479 -507.90479 -0.28998468 0.18773248 -0.044353577 -1.013333 -507.90479 0 237300 -507.90479 -507.90479 0.021901878 -0.209222 -0.14193518 0.41686281 -507.90479 0 237400 -507.90479 -507.90479 -0.012736111 0.036952657 0.0070528928 -0.082213881 -507.90479 0 237500 -507.90479 -507.90479 -0.0057784013 -0.017780378 -0.015038918 0.015484092 -507.90479 0 237600 -507.90479 -507.90479 0.00076123329 0.0017867826 -0.00036228 0.00085919722 -507.90479 0 237700 -507.90479 -507.90479 -9.8020918e-09 -1.9332208e-08 1.4997351e-08 -2.5071418e-08 -507.90479 0 237787 -507.90479 -507.90479 -4.7038616e-09 -1.7301095e-10 -8.2979775e-09 -5.6405964e-09 -507.90479 0 Loop time of 1.04098 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.903821573 -507.904788904 -507.904788904 Force two-norm initial, final = 0.389522 8.2542e-12 Force max component initial, final = 0.323271 6.55021e-12 Final line search alpha, max atom move = 1 6.55021e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90177 | 0.90177 | 0.90177 | 0.0 | 86.63 Neigh | 0.017872 | 0.017872 | 0.017872 | 0.0 | 1.72 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 2.79 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.09 Other | | 0.09115 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237787 -507.9523 -507.9523 -259.85651 27.623209 -288.29406 -518.89869 -507.9523 0 237800 -507.95358 -507.95358 88.907478 195.35378 9.1372799 62.231377 -507.95358 0 237900 -507.95386 -507.95386 1.0719234 1.5226333 0.72812878 0.9650082 -507.95386 0 238000 -507.95386 -507.95386 0.13432673 -0.23413172 0.73789302 -0.10078113 -507.95386 0 238100 -507.95386 -507.95386 -0.013039273 -0.013037562 -0.01298817 -0.013092085 -507.95386 0 238200 -507.95386 -507.95386 -0.00034819111 -6.984771e-05 -0.00063576014 -0.00033896549 -507.95386 0 238300 -507.95386 -507.95386 -1.025734e-07 -5.7657483e-08 -1.6234924e-07 -8.7713463e-08 -507.95386 0 238400 -507.95386 -507.95386 -4.0106042e-09 5.0082343e-10 1.9419763e-08 -3.1952399e-08 -507.95386 0 238470 -507.95386 -507.95386 -1.2799997e-08 -1.9612512e-08 -7.9494312e-09 -1.0838048e-08 -507.95386 0 Loop time of 0.871074 on 1 procs for 683 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 = -507.952297913 -507.953858602 -507.953858602 Force two-norm initial, final = 0.499304 1.91829e-11 Force max component initial, final = 0.409594 1.54771e-11 Final line search alpha, max atom move = 1 1.54771e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73349 | 0.73349 | 0.73349 | 0.0 | 84.21 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 3.76 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.65 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.09 Other | | 0.08082 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238470 -508.01494 -508.01494 -158.46435 281.18974 -350.86401 -405.71878 -508.01494 0 238500 -508.01592 -508.01592 -50.822144 -41.377931 -28.447484 -82.641015 -508.01592 0 238600 -508.016 -508.016 5.3270868 -1.7403187 9.0652885 8.6562906 -508.016 0 238700 -508.016 -508.016 3.476344 4.3992316 2.0662648 3.9635355 -508.016 0 238800 -508.016 -508.016 -0.14004683 -0.28167676 0.96017395 -1.0986377 -508.016 0 238900 -508.016 -508.016 0.14931932 -0.088210153 0.33552658 0.20064153 -508.016 0 239000 -508.016 -508.016 0.034342516 0.018742981 -0.0023300389 0.086614606 -508.016 0 239100 -508.016 -508.016 -0.0749552 -0.11650417 -0.057139646 -0.05122178 -508.016 0 239200 -508.016 -508.016 0.0015055458 -0.0055981601 -0.006175635 0.016290432 -508.016 0 239300 -508.016 -508.016 1.9670357e-07 2.9239665e-06 -2.3564897e-06 2.2633936e-08 -508.016 0 239400 -508.016 -508.016 3.1055265e-08 6.1107152e-08 6.3322622e-08 -3.1263979e-08 -508.016 0 239438 -508.016 -508.016 -1.5451996e-09 3.7051662e-09 -3.1048156e-09 -5.2359493e-09 -508.016 0 Loop time of 1.26414 on 1 procs for 968 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 = -508.014940798 -508.016003275 -508.016003275 Force two-norm initial, final = 0.50049 9.43864e-12 Force max component initial, final = 0.320175 4.13202e-12 Final line search alpha, max atom move = 1 4.13202e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 85.17 Neigh | 0.035335 | 0.035335 | 0.035335 | 0.0 | 2.80 Comm | 0.046593 | 0.046593 | 0.046593 | 0.0 | 3.69 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.08 Other | | 0.1042 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239438 -508.0754 -508.0754 -4.5873143 569.42522 -396.5105 -186.67666 -508.0754 0 239500 -508.0758 -508.0758 2.2112756 3.5934649 -5.3494835 8.3898454 -508.0758 0 239600 -508.0758 -508.0758 0.13920257 0.44594194 0.2698321 -0.29816633 -508.0758 0 239700 -508.0758 -508.0758 0.00076491345 -0.00011696688 0.041254377 -0.03884267 -508.0758 0 239800 -508.0758 -508.0758 -0.12058958 0.3347175 -0.12537569 -0.57111055 -508.0758 0 239900 -508.0758 -508.0758 -0.0075388298 -0.0056860106 -0.010577765 -0.0063527139 -508.0758 0 240000 -508.0758 -508.0758 -3.0329234e-05 -3.8612555e-05 -1.9210175e-05 -3.3164971e-05 -508.0758 0 240100 -508.0758 -508.0758 -1.1919126e-08 2.9078641e-08 -6.0409708e-08 -4.4263099e-09 -508.0758 0 240200 -508.0758 -508.0758 5.8387842e-11 -1.3837314e-10 7.3184439e-10 -4.1830772e-10 -508.0758 0 240245 -508.0758 -508.0758 -2.4576903e-10 -1.7106472e-12 -1.9530056e-10 -5.4029587e-10 -508.0758 0 Loop time of 0.985912 on 1 procs for 807 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 = -508.075401982 -508.075804628 -508.075804628 Force two-norm initial, final = 0.573801 1.2223e-12 Force max component initial, final = 0.449297 4.26338e-13 Final line search alpha, max atom move = 1 4.26338e-13 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83501 | 0.83501 | 0.83501 | 0.0 | 84.69 Neigh | 0.039646 | 0.039646 | 0.039646 | 0.0 | 4.02 Comm | 0.027628 | 0.027628 | 0.027628 | 0.0 | 2.80 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.09 Other | | 0.08253 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240245 -508.12158 -508.12158 17.049234 650.06506 -430.27181 -168.64554 -508.12158 0 240300 -508.12192 -508.12192 24.078927 23.988504 24.393566 23.854711 -508.12192 0 240400 -508.12192 -508.12192 0.32060072 0.83107396 -0.75517366 0.88590186 -508.12192 0 240500 -508.12192 -508.12192 -0.0021037797 0.0003149494 -0.0032817298 -0.0033445587 -508.12192 0 240600 -508.12192 -508.12192 0.00047643752 0.00049139744 0.00048521057 0.00045270455 -508.12192 0 240700 -508.12192 -508.12192 -6.3320006e-09 5.223692e-09 -2.0452315e-08 -3.7673793e-09 -508.12192 0 240800 -508.12192 -508.12192 5.2743915e-09 9.0286975e-09 1.0593868e-09 5.7350902e-09 -508.12192 0 240829 -508.12192 -508.12192 -3.068709e-09 2.7679515e-09 -5.5296474e-09 -6.4444312e-09 -508.12192 0 Loop time of 0.653813 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.121582733 -508.121924058 -508.121924058 Force two-norm initial, final = 0.633314 7.9788e-12 Force max component initial, final = 0.51291 5.08511e-12 Final line search alpha, max atom move = 1 5.08511e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 87.37 Neigh | 0.0065451 | 0.0065451 | 0.0065451 | 0.0 | 1.00 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05721 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240829 -508.14931 -508.14931 -24.809188 617.33386 -445.04001 -246.72141 -508.14931 0 240900 -508.14975 -508.14975 -1.3868005 17.264318 -18.302842 -3.1218767 -508.14975 0 241000 -508.14975 -508.14975 1.0921375 0.80505596 2.2655106 0.20584601 -508.14975 0 241100 -508.14975 -508.14975 0.42900253 0.20465694 0.23003827 0.85231239 -508.14975 0 241200 -508.14975 -508.14975 0.014956412 -0.0076982338 0.029964047 0.022603423 -508.14975 0 241230 -508.14975 -508.14975 0.0080309848 -0.048722558 0.067576532 0.0052389802 -508.14975 0 Loop time of 0.523117 on 1 procs for 401 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 = -508.149313891 -508.149753977 -508.149753977 Force two-norm initial, final = 0.635822 6.60838e-05 Force max component initial, final = 0.487077 5.33276e-05 Final line search alpha, max atom move = 1 5.33276e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4312 | 0.4312 | 0.4312 | 0.0 | 82.43 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 6.18 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 2.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04365 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241230 -508.15736 -508.15736 -43.081926 565.64067 -437.18937 -257.69708 -508.15736 0 241300 -508.15776 -508.15776 -6.6678693 -12.21343 0.34645167 -8.1366294 -508.15776 0 241400 -508.15777 -508.15777 -0.0035658805 0.47084785 0.082274941 -0.56382043 -508.15777 0 241500 -508.15777 -508.15777 -0.016889166 -0.027597916 0.012280865 -0.035350448 -508.15777 0 241600 -508.15777 -508.15777 -4.1920522e-05 -3.92423e-05 -3.9594995e-05 -4.6924272e-05 -508.15777 0 241700 -508.15777 -508.15777 5.6034113e-08 2.4014664e-08 7.6410813e-08 6.7676863e-08 -508.15777 0 241735 -508.15777 -508.15777 -6.4420341e-09 -1.5603794e-08 -1.9852561e-09 -1.737052e-09 -508.15777 0 Loop time of 0.755796 on 1 procs for 505 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 = -508.157364825 -508.157766767 -508.157766767 Force two-norm initial, final = 0.603278 1.76781e-11 Force max component initial, final = 0.446266 1.23062e-11 Final line search alpha, max atom move = 1 1.23062e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6354 | 0.6354 | 0.6354 | 0.0 | 84.07 Neigh | 0.038711 | 0.038711 | 0.038711 | 0.0 | 5.12 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.063 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241735 -508.14452 -508.14452 -6.7518395 516.60145 -405.93653 -130.92044 -508.14452 0 241800 -508.14467 -508.14467 5.005829 8.0178755 12.335733 -5.336121 -508.14467 0 241900 -508.14467 -508.14467 6.3505426 6.6582202 4.9485651 7.4448425 -508.14467 0 242000 -508.14467 -508.14467 -0.71664198 -1.3785497 -2.1519552 1.380579 -508.14467 0 242100 -508.14467 -508.14467 0.015813181 0.23001586 -0.1550251 -0.027551216 -508.14467 0 242200 -508.14467 -508.14467 0.0023032721 -0.029366158 0.012740517 0.023535458 -508.14467 0 242300 -508.14467 -508.14467 0.044353846 0.053442516 0.057480679 0.022138344 -508.14467 0 242400 -508.14467 -508.14467 0.0061130424 0.00028878401 0.016285143 0.0017652003 -508.14467 0 242500 -508.14467 -508.14467 0.00011892188 0.00034888866 4.078299e-05 -3.2905994e-05 -508.14467 0 242600 -508.14467 -508.14467 1.9208351e-07 4.2964137e-07 -9.234723e-08 2.3895639e-07 -508.14467 0 242683 -508.14467 -508.14467 -2.0540304e-10 2.3682417e-09 -1.0646381e-09 -1.9198126e-09 -508.14467 0 Loop time of 1.11825 on 1 procs for 948 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.144521695 -508.144672202 -508.144672202 Force two-norm initial, final = 0.52918 5.85337e-12 Force max component initial, final = 0.407547 1.86777e-12 Final line search alpha, max atom move = 1 1.86777e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93921 | 0.93921 | 0.93921 | 0.0 | 83.99 Neigh | 0.051519 | 0.051519 | 0.051519 | 0.0 | 4.61 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 2.90 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.09385 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 96 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 : 242683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242683 -508.10948 -508.10948 65.541801 421.37175 -344.97692 120.23058 -508.10948 0 242700 -508.10973 -508.10973 20.50892 -5.0214927 -3.9157764 70.464028 -508.10973 0 242800 -508.10975 -508.10975 -1.3849287 -4.321554 -2.1721737 2.3389415 -508.10975 0 242900 -508.10975 -508.10975 0.028713634 0.029898717 0.054035835 0.002206351 -508.10975 0 243000 -508.10975 -508.10975 0.00013271575 5.683225e-05 -0.00050305773 0.00084437272 -508.10975 0 243100 -508.10975 -508.10975 5.4435875e-07 1.3879276e-06 2.3978467e-06 -2.1526981e-06 -508.10975 0 243200 -508.10975 -508.10975 -6.6902121e-09 -8.6758206e-09 -7.295561e-09 -4.0992548e-09 -508.10975 0 243244 -508.10975 -508.10975 -1.2380879e-08 -1.6284634e-08 -1.2804362e-08 -8.0536401e-09 -508.10975 0 Loop time of 0.701011 on 1 procs for 561 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 = -508.109483911 -508.109745671 -508.109745671 Force two-norm initial, final = 0.44486 1.77085e-11 Force max component initial, final = 0.332412 1.2845e-11 Final line search alpha, max atom move = 1 1.2845e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60875 | 0.60875 | 0.60875 | 0.0 | 86.84 Neigh | 0.011033 | 0.011033 | 0.011033 | 0.0 | 1.57 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 4.09 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.05188 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243244 -508.05385 -508.05385 148.37948 262.4903 -253.14889 435.79704 -508.05385 0 243300 -508.05515 -508.05515 48.17869 113.22373 58.191986 -26.879646 -508.05515 0 243400 -508.0552 -508.0552 0.73055098 2.4157436 9.4612205 -9.6853112 -508.0552 0 243500 -508.05521 -508.05521 0.38509687 0.10947948 -0.1076993 1.1535104 -508.05521 0 243600 -508.05521 -508.05521 0.12366941 0.21441718 1.0762051 -0.91961406 -508.05521 0 243700 -508.05521 -508.05521 -0.019495321 -0.11223575 -0.065033545 0.11878333 -508.05521 0 243800 -508.05521 -508.05521 -0.0053182481 -0.010050208 0.0022486108 -0.0081531473 -508.05521 0 243900 -508.05521 -508.05521 -0.00065341921 0.00096958644 -0.0004044865 -0.0025253576 -508.05521 0 244000 -508.05521 -508.05521 -0.00020603029 -0.0002251921 -0.00019726898 -0.00019562979 -508.05521 0 244053 -508.05521 -508.05521 1.8834955e-07 2.4615314e-07 2.369573e-07 8.1938197e-08 -508.05521 0 Loop time of 0.912211 on 1 procs for 809 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053850922 -508.055206432 -508.055206432 Force two-norm initial, final = 0.474011 1.64749e-09 Force max component initial, final = 0.343816 4.27196e-10 Final line search alpha, max atom move = 1 4.27196e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76509 | 0.76509 | 0.76509 | 0.0 | 83.87 Neigh | 0.046447 | 0.046447 | 0.046447 | 0.0 | 5.09 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.09 Other | | 0.07353 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244053 -507.98285 -507.98285 183.37099 62.647053 -185.39551 672.86144 -507.98285 0 244100 -507.98533 -507.98533 66.892253 154.12782 -45.108163 91.6571 -507.98533 0 244200 -507.9854 -507.9854 1.5140569 -1.80424 0.80358843 5.5428223 -507.9854 0 244300 -507.9854 -507.9854 1.6746589 2.7188401 2.0358799 0.26925672 -507.9854 0 244400 -507.9854 -507.9854 1.2196185 1.27369 1.3584981 1.0266673 -507.9854 0 244500 -507.9854 -507.9854 -0.01610705 -0.012428692 -0.017364938 -0.01852752 -507.9854 0 244600 -507.9854 -507.9854 -0.00016564779 -6.9065137e-05 -0.00031758495 -0.00011029328 -507.9854 0 244700 -507.9854 -507.9854 -1.5525172e-06 -1.4834275e-06 -8.3463556e-07 -2.3394886e-06 -507.9854 0 244800 -507.9854 -507.9854 -1.3500062e-08 -1.665907e-08 -9.9476705e-09 -1.3893446e-08 -507.9854 0 244889 -507.9854 -507.9854 -1.0546487e-09 -1.7023018e-09 -3.5887165e-10 -1.1027725e-09 -507.9854 0 Loop time of 0.938159 on 1 procs for 836 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 = -507.982847009 -507.985404538 -507.985404538 Force two-norm initial, final = 0.591812 2.18927e-12 Force max component initial, final = 0.530947 1.34363e-12 Final line search alpha, max atom move = 1 1.34363e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79914 | 0.79914 | 0.79914 | 0.0 | 85.18 Neigh | 0.032485 | 0.032485 | 0.032485 | 0.0 | 3.46 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.92 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.07816 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244889 -507.89927 -507.89927 129.78114 -166.52823 -180.7326 736.60425 -507.89927 0 244900 -507.90139 -507.90139 -10.867461 28.719529 -52.82134 -8.5005721 -507.90139 0 245000 -507.90192 -507.90192 53.943395 49.617955 70.508401 41.703827 -507.90192 0 245100 -507.90194 -507.90194 4.0172814 2.1289658 2.170868 7.7520103 -507.90194 0 245200 -507.90194 -507.90194 -0.85488931 -1.6586581 -2.6479802 1.7419704 -507.90194 0 245300 -507.90194 -507.90194 0.089251754 0.052845503 -0.026141784 0.24105154 -507.90194 0 245400 -507.90194 -507.90194 4.4647284e-05 -0.00031964014 0.00089070745 -0.00043712546 -507.90194 0 245500 -507.90194 -507.90194 5.6349348e-06 1.2674383e-05 -2.2746461e-06 6.5050677e-06 -507.90194 0 245600 -507.90194 -507.90194 -4.8710972e-08 -3.4900389e-08 -4.5869122e-08 -6.5363406e-08 -507.90194 0 245700 -507.90194 -507.90194 -3.2172295e-09 -8.9254729e-09 6.2024291e-10 -1.3464584e-09 -507.90194 0 245706 -507.90194 -507.90194 -2.8711127e-09 2.888736e-09 -5.0474385e-09 -6.4546355e-09 -507.90194 0 Loop time of 0.969993 on 1 procs for 817 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 = -507.899271713 -507.901944137 -507.901944137 Force two-norm initial, final = 0.650771 8.61627e-12 Force max component initial, final = 0.581392 5.09392e-12 Final line search alpha, max atom move = 1 5.09392e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7822 | 0.7822 | 0.7822 | 0.0 | 80.64 Neigh | 0.085937 | 0.085937 | 0.085937 | 0.0 | 8.86 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 2.89 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.07285 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 162 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245706 -507.80216 -507.80216 84.64868 -331.09329 -165.77777 750.8171 -507.80216 0 245800 -507.8047 -507.8047 1.127661 -1.3300697 1.322139 3.3909138 -507.8047 0 245900 -507.8047 -507.8047 -4.1956306 -5.3932671 -7.6942275 0.50060287 -507.8047 0 246000 -507.8047 -507.8047 -0.79525701 -1.996312 -0.42996782 0.04050876 -507.8047 0 246100 -507.8047 -507.8047 0.006351892 0.012492554 -0.031184955 0.037748078 -507.8047 0 246200 -507.8047 -507.8047 0.0037687329 0.010012386 -0.019612928 0.02090674 -507.8047 0 246300 -507.8047 -507.8047 6.9078571e-06 -6.0421516e-06 -3.2562663e-06 3.0021989e-05 -507.8047 0 246400 -507.8047 -507.8047 1.7329296e-05 -2.3237489e-05 3.0505152e-05 4.4720225e-05 -507.8047 0 246500 -507.8047 -507.8047 -5.8983295e-09 1.7872555e-08 -2.2703475e-09 -3.3297196e-08 -507.8047 0 246575 -507.8047 -507.8047 -4.7499287e-09 -6.8198486e-09 5.0703721e-10 -7.9369748e-09 -507.8047 0 Loop time of 0.926705 on 1 procs for 869 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 = -507.802156313 -507.804702723 -507.804702723 Force two-norm initial, final = 0.694967 9.21315e-12 Force max component initial, final = 0.592736 6.26493e-12 Final line search alpha, max atom move = 1 6.26493e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80474 | 0.80474 | 0.80474 | 0.0 | 86.84 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 1.94 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 2.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.07737 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246575 -507.69347 -507.69347 87.246996 -421.91343 -126.95415 810.60857 -507.69347 0 246600 -507.69612 -507.69612 28.637554 0.57442631 59.707667 25.63057 -507.69612 0 246700 -507.69644 -507.69644 7.2867569 6.0145052 -11.42135 27.267116 -507.69644 0 246800 -507.69644 -507.69644 1.4209999 4.6939327 2.4650771 -2.8960102 -507.69644 0 246900 -507.69644 -507.69644 -1.462872 -1.5265446 -2.2260676 -0.63600392 -507.69644 0 247000 -507.69644 -507.69644 0.18917913 0.23756799 0.090877455 0.23909195 -507.69644 0 247100 -507.69644 -507.69644 0.0055307209 0.0086393991 0.0049187001 0.0030340634 -507.69644 0 247200 -507.69644 -507.69644 -1.5758403e-05 -5.7270022e-05 0.00024378402 -0.00023378921 -507.69644 0 247300 -507.69644 -507.69644 -1.3765831e-07 -3.935507e-07 -1.7016683e-08 -2.4075429e-09 -507.69644 0 247400 -507.69644 -507.69644 2.9115041e-08 2.8046968e-08 2.0356785e-08 3.894137e-08 -507.69644 0 247500 -507.69644 -507.69644 -3.5749721e-09 5.9705594e-09 -2.0055128e-08 3.3596522e-09 -507.69644 0 247550 -507.69644 -507.69644 2.2346596e-09 2.3091476e-09 2.4557991e-09 1.9390322e-09 -507.69644 0 Loop time of 1.49031 on 1 procs for 975 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 = -507.693471298 -507.696442455 -507.696442455 Force two-norm initial, final = 0.763596 3.75428e-12 Force max component initial, final = 0.640054 1.9394e-12 Final line search alpha, max atom move = 1 1.9394e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2978 | 1.2978 | 1.2978 | 0.0 | 87.08 Neigh | 0.049912 | 0.049912 | 0.049912 | 0.0 | 3.35 Comm | 0.033095 | 0.033095 | 0.033095 | 0.0 | 2.22 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.07 Other | | 0.1082 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247550 -507.58124 -507.58124 133.10829 -455.5106 -85.928526 940.76399 -507.58124 0 247600 -507.58543 -507.58543 4.7765821 -61.113954 61.898713 13.544988 -507.58543 0 247700 -507.58555 -507.58555 0.16614266 0.4710598 0.74031981 -0.71295162 -507.58555 0 247800 -507.58555 -507.58555 0.13657237 0.082667017 0.11024053 0.21680957 -507.58555 0 247900 -507.58555 -507.58555 0.052478013 -2.9862318e-05 -0.026518916 0.18398282 -507.58555 0 248000 -507.58555 -507.58555 -3.9522353e-06 0.0001191464 -0.00014366738 1.2664277e-05 -507.58555 0 248100 -507.58555 -507.58555 -1.0343926e-06 -6.6779137e-06 5.9404326e-06 -2.3656968e-06 -507.58555 0 248195 -507.58555 -507.58555 -4.7900936e-08 -6.6045383e-08 -4.3334033e-08 -3.4323392e-08 -507.58555 0 Loop time of 0.934254 on 1 procs for 645 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 = -507.581242668 -507.585550169 -507.585550169 Force two-norm initial, final = 0.870809 7.27071e-11 Force max component initial, final = 0.742982 5.21864e-11 Final line search alpha, max atom move = 1 5.21864e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81809 | 0.81809 | 0.81809 | 0.0 | 87.57 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 2.50 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 2.25 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.07102 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248195 -507.47689 -507.47689 100.8172 -520.92967 -96.544297 919.92556 -507.47689 0 248200 -507.47997 -507.47997 -121.92058 13.798062 -303.4677 -76.092116 -507.47997 0 248300 -507.48128 -507.48128 -12.619369 -8.7311098 -24.379221 -4.7477762 -507.48128 0 248400 -507.48129 -507.48129 2.9317893 -2.3705978 8.2657299 2.9002357 -507.48129 0 248500 -507.48129 -507.48129 -0.15746597 1.0561512 -0.071725026 -1.4568241 -507.48129 0 248600 -507.48129 -507.48129 -0.013318082 -0.010593705 0.063834344 -0.093194886 -507.48129 0 248700 -507.48129 -507.48129 -0.0003400275 -0.00057550933 0.00039203893 -0.0008366121 -507.48129 0 248800 -507.48129 -507.48129 -6.3463089e-06 -6.9966744e-06 -9.930077e-07 -1.1049245e-05 -507.48129 0 248900 -507.48129 -507.48129 -1.8353264e-08 -1.1921716e-07 1.0467586e-07 -4.051849e-08 -507.48129 0 249000 -507.48129 -507.48129 -1.9382067e-09 4.8801066e-08 -4.4531915e-08 -1.0083771e-08 -507.48129 0 249100 -507.48129 -507.48129 2.0165081e-09 3.9609067e-09 -2.1695292e-09 4.2581467e-09 -507.48129 0 249104 -507.48129 -507.48129 -8.4004448e-10 1.8592254e-09 -9.2290517e-10 -3.4564536e-09 -507.48129 0 Loop time of 1.00629 on 1 procs for 909 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.476892939 -507.481288972 -507.481288972 Force two-norm initial, final = 0.882731 3.46797e-12 Force max component initial, final = 0.726752 2.73041e-12 Final line search alpha, max atom move = 1 2.73041e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86348 | 0.86348 | 0.86348 | 0.0 | 85.81 Neigh | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.38 Comm | 0.028913 | 0.028913 | 0.028913 | 0.0 | 2.87 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08876 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249104 -507.38249 -507.38249 -9.3834682 -612.11625 -136.96229 720.92813 -507.38249 0 249200 -507.38551 -507.38551 -3.7825829 -0.19922878 1.3330831 -12.481603 -507.38551 0 249300 -507.38552 -507.38552 -0.45935294 -0.68068206 -0.29479263 -0.40258413 -507.38552 0 249400 -507.38552 -507.38552 -0.25650578 -0.31556928 -0.17185594 -0.28209211 -507.38552 0 249500 -507.38552 -507.38552 -0.02404168 0.54432107 -0.38707543 -0.22937068 -507.38552 0 249600 -507.38552 -507.38552 3.1646477e-05 0.00037043567 -0.00015295281 -0.00012254342 -507.38552 0 249700 -507.38552 -507.38552 1.4732378e-05 2.0696335e-05 1.6464872e-05 7.035926e-06 -507.38552 0 249800 -507.38552 -507.38552 4.3265756e-07 8.6878071e-07 -4.6710394e-07 8.9629589e-07 -507.38552 0 249900 -507.38552 -507.38552 7.4266354e-09 1.6009814e-08 -4.4497224e-09 1.0719815e-08 -507.38552 0 249933 -507.38552 -507.38552 -1.6614112e-09 -8.8378531e-09 -7.357482e-10 4.5893678e-09 -507.38552 0 Loop time of 0.888115 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.38249217 -507.385518915 -507.385518915 Force two-norm initial, final = 0.790808 8.20547e-12 Force max component initial, final = 0.569719 6.98705e-12 Final line search alpha, max atom move = 1 6.98705e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75569 | 0.75569 | 0.75569 | 0.0 | 85.09 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 3.29 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.93 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.10 Other | | 0.07615 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249933 -507.29727 -507.29727 -70.12467 -607.73214 -158.16216 555.52029 -507.29727 0 250000 -507.29925 -507.29925 -2.234347 -2.5780599 -2.381329 -1.743652 -507.29925 0 250100 -507.29928 -507.29928 2.1267337 1.6995669 2.4557195 2.2249146 -507.29928 0 250200 -507.29928 -507.29928 0.0022592969 0.023488378 0.036218794 -0.05292928 -507.29928 0 250300 -507.29928 -507.29928 -0.0024023687 -0.0031253703 -0.0034010831 -0.00068065282 -507.29928 0 250400 -507.29928 -507.29928 4.6243747e-08 4.6092194e-08 2.8162835e-08 6.4476213e-08 -507.29928 0 250473 -507.29928 -507.29928 2.6288337e-09 4.7799387e-09 9.6527866e-10 2.1412836e-09 -507.29928 0 Loop time of 0.587054 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.297266276 -507.299275461 -507.299275461 Force two-norm initial, final = 0.690731 6.26448e-12 Force max component initial, final = 0.480368 3.77944e-12 Final line search alpha, max atom move = 1 3.77944e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49956 | 0.49956 | 0.49956 | 0.0 | 85.10 Neigh | 0.019099 | 0.019099 | 0.019099 | 0.0 | 3.25 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.93 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.05051 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 39 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 : 250473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250473 -507.22389 -507.22389 -89.368521 -524.40305 -171.98617 428.28366 -507.22389 0 250500 -507.22508 -507.22508 0.0087610031 5.06277 2.3988802 -7.4353671 -507.22508 0 250600 -507.22517 -507.22517 -11.963082 -22.160713 1.7361707 -15.464704 -507.22517 0 250700 -507.22517 -507.22517 0.58081772 0.16529943 -0.34713026 1.924284 -507.22517 0 250800 -507.22517 -507.22517 -0.011730323 -0.010170818 -0.033257227 0.0082370775 -507.22517 0 250900 -507.22517 -507.22517 7.7714612e-05 -0.00010189385 -0.00025197098 0.00058700866 -507.22517 0 251000 -507.22517 -507.22517 -7.4545017e-06 -1.0680838e-05 -9.896752e-06 -1.785915e-06 -507.22517 0 251100 -507.22517 -507.22517 7.0599561e-08 2.4421887e-08 1.4114469e-07 4.6232103e-08 -507.22517 0 251200 -507.22517 -507.22517 -9.3391003e-09 -2.9173003e-09 -2.2305718e-08 -2.794283e-09 -507.22517 0 251211 -507.22517 -507.22517 -1.3647616e-09 -1.4964282e-09 -1.4863272e-09 -1.1115294e-09 -507.22517 0 Loop time of 0.817285 on 1 procs for 738 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 = -507.22389107 -507.22516965 -507.22516965 Force two-norm initial, final = 0.573983 2.33503e-12 Force max component initial, final = 0.414565 1.1833e-12 Final line search alpha, max atom move = 1 1.1833e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69338 | 0.69338 | 0.69338 | 0.0 | 84.84 Neigh | 0.027224 | 0.027224 | 0.027224 | 0.0 | 3.33 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.09 Other | | 0.07169 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251211 -507.16556 -507.16556 -66.092094 -367.73761 -166.20374 335.66507 -507.16556 0 251300 -507.16633 -507.16633 -0.68195692 -1.4987096 3.355459 -3.9026201 -507.16633 0 251400 -507.16633 -507.16633 -1.1761425 -0.58457316 0.68950525 -3.6333597 -507.16633 0 251500 -507.16633 -507.16633 0.97242851 1.3386594 1.0310562 0.54756992 -507.16633 0 251600 -507.16633 -507.16633 -0.0088926054 0.11815786 -0.0777461 -0.067089578 -507.16633 0 251700 -507.16633 -507.16633 0.041085579 0.044666742 0.055297088 0.023292908 -507.16633 0 251800 -507.16633 -507.16633 0.00042658857 -0.00031193746 0.00028138566 0.0013103175 -507.16633 0 251900 -507.16633 -507.16633 -7.1914037e-07 -2.2595616e-05 1.2801589e-05 7.6366059e-06 -507.16633 0 252000 -507.16633 -507.16633 -7.9510145e-09 -4.93127e-09 -3.78845e-09 -1.5133323e-08 -507.16633 0 252096 -507.16633 -507.16633 -1.1478989e-08 -1.3413906e-08 -1.7373632e-08 -3.6494295e-09 -507.16633 0 Loop time of 1.01966 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.165563278 -507.16633373 -507.16633373 Force two-norm initial, final = 0.43219 1.76754e-11 Force max component initial, final = 0.290747 1.37373e-11 Final line search alpha, max atom move = 1 1.37373e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86979 | 0.86979 | 0.86979 | 0.0 | 85.30 Neigh | 0.027281 | 0.027281 | 0.027281 | 0.0 | 2.68 Comm | 0.030223 | 0.030223 | 0.030223 | 0.0 | 2.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.09122 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252096 -507.12483 -507.12483 -16.8281 -177.84483 -133.65186 261.0124 -507.12483 0 252100 -507.1251 -507.1251 8.8636097 263.1704 -175.71935 -60.860216 -507.1251 0 252200 -507.12524 -507.12524 11.92728 18.720958 9.650917 7.4099667 -507.12524 0 252300 -507.12524 -507.12524 -1.0639487 1.5455723 -2.2254673 -2.511951 -507.12524 0 252400 -507.12524 -507.12524 0.7035878 -0.36907107 0.70917755 1.7706569 -507.12524 0 252500 -507.12524 -507.12524 -0.3348066 -0.18167159 -0.59242541 -0.23032281 -507.12524 0 252600 -507.12524 -507.12524 -0.00018481947 -0.00014197689 -0.00031878686 -9.3694655e-05 -507.12524 0 252700 -507.12524 -507.12524 2.0239312e-07 1.8474561e-06 7.1066795e-07 -1.9509447e-06 -507.12524 0 252779 -507.12524 -507.12524 9.3915608e-09 1.9967934e-08 1.1242251e-08 -3.0355033e-09 -507.12524 0 Loop time of 0.805864 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.124830381 -507.125244978 -507.125244978 Force two-norm initial, final = 0.284556 2.24681e-11 Force max component initial, final = 0.206387 1.5791e-11 Final line search alpha, max atom move = 1 1.5791e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65401 | 0.65401 | 0.65401 | 0.0 | 81.16 Neigh | 0.057172 | 0.057172 | 0.057172 | 0.0 | 7.09 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 3.15 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.06843 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252779 -507.10258 -507.10258 15.725296 -42.435795 -82.938099 172.54978 -507.10258 0 252800 -507.10271 -507.10271 -14.048142 -14.883643 -19.102549 -8.158235 -507.10271 0 252900 -507.10273 -507.10273 2.6805232 3.5301982 0.94772904 3.5636424 -507.10273 0 253000 -507.10273 -507.10273 0.00028361293 0.0046845686 -0.0023021697 -0.0015315602 -507.10273 0 253100 -507.10273 -507.10273 -8.4421876e-06 -1.4600923e-05 1.4065651e-06 -1.2132205e-05 -507.10273 0 253200 -507.10273 -507.10273 4.6306086e-08 6.9128335e-08 2.5067001e-08 4.4722922e-08 -507.10273 0 253300 -507.10273 -507.10273 9.5998847e-10 -1.5555499e-09 -1.7642606e-09 6.1997759e-09 -507.10273 0 253400 -507.10273 -507.10273 6.3092896e-09 1.1759864e-09 1.3630269e-08 4.1216138e-09 -507.10273 0 253500 -507.10273 -507.10273 -1.2140697e-08 -4.2911802e-09 -1.9949291e-08 -1.218162e-08 -507.10273 0 253548 -507.10273 -507.10273 -6.8281264e-09 -9.0724969e-09 -2.594315e-09 -8.8175674e-09 -507.10273 0 Loop time of 0.823177 on 1 procs for 769 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 = -507.102584255 -507.102731989 -507.102731989 Force two-norm initial, final = 0.162503 1.15122e-11 Force max component initial, final = 0.136452 7.17502e-12 Final line search alpha, max atom move = 1 7.17502e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7139 | 0.7139 | 0.7139 | 0.0 | 86.73 Neigh | 0.011116 | 0.011116 | 0.011116 | 0.0 | 1.35 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.11 Other | | 0.07358 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253548 -507.09803 -507.09803 28.823213 42.167164 -22.883594 67.186068 -507.09803 0 253600 -507.09805 -507.09805 -0.20587407 1.7835411 -1.6921526 -0.70901068 -507.09805 0 253700 -507.09805 -507.09805 0.035562323 0.032395513 0.037212817 0.037078638 -507.09805 0 253800 -507.09805 -507.09805 0.0014549587 0.0011762212 0.00033022518 0.0028584297 -507.09805 0 253900 -507.09805 -507.09805 0.00015706944 0.00067075038 0.00029894855 -0.00049849061 -507.09805 0 254000 -507.09805 -507.09805 3.3263019e-06 3.0912743e-06 3.9387741e-06 2.9488574e-06 -507.09805 0 254100 -507.09805 -507.09805 -2.4210568e-08 -2.4669945e-08 -3.1917123e-08 -1.6044636e-08 -507.09805 0 254115 -507.09805 -507.09805 2.6018048e-09 6.9587114e-09 -3.7306702e-09 4.5773732e-09 -507.09805 0 Loop time of 0.648791 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.098033785 -507.098047728 -507.098047728 Force two-norm initial, final = 0.066471 8.57429e-12 Force max component initial, final = 0.0531351 5.50348e-12 Final line search alpha, max atom move = 1 5.50348e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56493 | 0.56493 | 0.56493 | 0.0 | 87.07 Neigh | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 0.57 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.06067 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254115 -507.11163 -507.11163 36.394002 123.34543 36.821835 -50.985256 -507.11163 0 254200 -507.11169 -507.11169 0.16446216 -1.4619453 1.1834532 0.77187854 -507.11169 0 254300 -507.11169 -507.11169 0.0007305555 0.012888679 0.017171096 -0.027868109 -507.11169 0 254400 -507.11169 -507.11169 0.0045024826 0.0051817485 0.0026027087 0.0057229906 -507.11169 0 254500 -507.11169 -507.11169 -6.5022426e-07 -9.9069541e-05 0.00019033224 -9.3213374e-05 -507.11169 0 254600 -507.11169 -507.11169 -4.3530358e-08 -1.6140494e-08 -7.9776296e-08 -3.4674284e-08 -507.11169 0 254696 -507.11169 -507.11169 4.8393041e-09 5.1306188e-09 4.7272627e-09 4.6600307e-09 -507.11169 0 Loop time of 0.610228 on 1 procs for 581 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 = -507.111626909 -507.111685588 -507.111685588 Force two-norm initial, final = 0.115244 7.42408e-12 Force max component initial, final = 0.0975533 4.0576e-12 Final line search alpha, max atom move = 1 4.0576e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53246 | 0.53246 | 0.53246 | 0.0 | 87.26 Neigh | 0.0049729 | 0.0049729 | 0.0049729 | 0.0 | 0.81 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.05458 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254696 -507.14541 -507.14541 40.447789 217.43745 86.335274 -182.42936 -507.14541 0 254700 -507.14561 -507.14561 104.96464 62.528775 268.00008 -15.634931 -507.14561 0 254800 -507.14571 -507.14571 -3.1118573 11.96176 -18.850625 -2.4467069 -507.14571 0 254900 -507.14571 -507.14571 1.3366375 1.385823 1.1269229 1.4971665 -507.14571 0 255000 -507.14571 -507.14571 0.018383638 -0.032314612 0.073205766 0.014259759 -507.14571 0 255100 -507.14571 -507.14571 0.00052371643 0.0064997478 -0.0042657171 -0.00066288141 -507.14571 0 255200 -507.14571 -507.14571 1.499375e-05 -0.00013642303 1.2230318e-05 0.00016917396 -507.14571 0 255300 -507.14571 -507.14571 5.7038898e-07 9.5961653e-07 -1.6618157e-06 2.4133661e-06 -507.14571 0 255351 -507.14571 -507.14571 -7.2619034e-07 -6.9524599e-08 -6.0300694e-07 -1.5060395e-06 -507.14571 0 Loop time of 0.744373 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.14540997 -507.145711631 -507.145711631 Force two-norm initial, final = 0.246373 1.29087e-09 Force max component initial, final = 0.171968 1.19113e-09 Final line search alpha, max atom move = 1 1.19113e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63341 | 0.63341 | 0.63341 | 0.0 | 85.09 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 2.88 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 2.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06684 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255351 -507.20001 -507.20001 59.406481 366.74953 117.46073 -305.99081 -507.20001 0 255400 -507.20068 -507.20068 9.3561648 -37.855063 31.275479 34.648079 -507.20068 0 255500 -507.20071 -507.20071 -0.36290754 -0.027019943 -1.1161346 0.05443194 -507.20071 0 255600 -507.20071 -507.20071 -0.32734841 0.60751579 -0.80755944 -0.78200158 -507.20071 0 255700 -507.20071 -507.20071 -0.11437803 -0.16639731 -0.016774435 -0.15996234 -507.20071 0 255800 -507.20071 -507.20071 1.8964949e-06 -0.00027358204 0.00022512358 5.4147941e-05 -507.20071 0 255900 -507.20071 -507.20071 -3.1576068e-08 -3.5389724e-08 -3.5019265e-08 -2.4319214e-08 -507.20071 0 256000 -507.20071 -507.20071 1.1906104e-08 -7.1417132e-09 2.5137416e-08 1.7722609e-08 -507.20071 0 256021 -507.20071 -507.20071 1.5809551e-09 3.9427804e-09 1.1272892e-09 -3.2720432e-10 -507.20071 0 Loop time of 0.723895 on 1 procs for 670 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 = -507.200006547 -507.200709884 -507.200709884 Force two-norm initial, final = 0.404604 3.54369e-12 Force max component initial, final = 0.290034 3.11743e-12 Final line search alpha, max atom move = 1 3.11743e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61825 | 0.61825 | 0.61825 | 0.0 | 85.41 Neigh | 0.021131 | 0.021131 | 0.021131 | 0.0 | 2.92 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 2.91 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.11 Other | | 0.06252 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256021 -507.27385 -507.27385 64.640377 501.31459 123.67508 -431.06854 -507.27385 0 256100 -507.27511 -507.27511 0.96326296 -25.695454 3.9001434 24.6851 -507.27511 0 256200 -507.27512 -507.27512 -0.6114795 -1.4330871 -0.045227776 -0.35612359 -507.27512 0 256300 -507.27512 -507.27512 0.054059931 0.65879102 -0.19741028 -0.29920095 -507.27512 0 256400 -507.27512 -507.27512 -0.057953192 -0.11839615 -0.094581771 0.039118348 -507.27512 0 256500 -507.27512 -507.27512 0.013062245 0.01687414 0.013269726 0.0090428696 -507.27512 0 256600 -507.27512 -507.27512 5.3367804e-06 -8.2361237e-06 1.9218824e-05 5.027641e-06 -507.27512 0 256700 -507.27512 -507.27512 9.2300447e-07 9.8686904e-07 8.0347989e-07 9.7866448e-07 -507.27512 0 256800 -507.27512 -507.27512 -1.6039779e-07 -8.1814483e-08 -2.0536638e-07 -1.9401251e-07 -507.27512 0 256850 -507.27512 -507.27512 2.0364138e-09 1.6986663e-09 1.0744127e-09 3.3361624e-09 -507.27512 0 Loop time of 0.929035 on 1 procs for 829 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 = -507.273849352 -507.275116926 -507.275116926 Force two-norm initial, final = 0.55193 3.85035e-12 Force max component initial, final = 0.396406 2.6382e-12 Final line search alpha, max atom move = 1 2.6382e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79721 | 0.79721 | 0.79721 | 0.0 | 85.81 Neigh | 0.019184 | 0.019184 | 0.019184 | 0.0 | 2.06 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 2.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.10 Other | | 0.0842 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 41 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 : 256850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256850 -507.36412 -507.36412 43.408452 582.30115 114.8639 -566.93969 -507.36412 0 256900 -507.36604 -507.36604 7.0921008 35.63135 -41.629281 27.274233 -507.36604 0 257000 -507.36614 -507.36614 -0.040451423 0.71102661 -0.76353074 -0.068850141 -507.36614 0 257100 -507.36614 -507.36614 -0.016911639 -0.090665569 0.093191401 -0.053260749 -507.36614 0 257200 -507.36614 -507.36614 -0.00032697225 -0.00029673699 -0.00047252165 -0.00021165811 -507.36614 0 257300 -507.36614 -507.36614 1.8057758e-06 2.2937932e-06 1.3065318e-06 1.8170025e-06 -507.36614 0 257400 -507.36614 -507.36614 1.4900012e-08 7.6335888e-09 1.5104761e-08 2.1961687e-08 -507.36614 0 257450 -507.36614 -507.36614 -2.3378923e-09 -3.0829048e-09 -1.930261e-09 -2.0005111e-09 -507.36614 0 Loop time of 0.669825 on 1 procs for 600 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 = -507.364118366 -507.366140985 -507.366140985 Force two-norm initial, final = 0.674596 3.59826e-12 Force max component initial, final = 0.460377 2.43654e-12 Final line search alpha, max atom move = 1 2.43654e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56426 | 0.56426 | 0.56426 | 0.0 | 84.24 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 3.88 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.0588 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257450 -507.46807 -507.46807 -5.7695844 603.408 105.83772 -726.55447 -507.46807 0 257500 -507.47103 -507.47103 -10.787397 -18.857484 -7.9499865 -5.5547217 -507.47103 0 257600 -507.4711 -507.4711 1.2780964 1.2007676 1.3870687 1.2464529 -507.4711 0 257700 -507.4711 -507.4711 1.1981565 3.9402396 -0.3104891 -0.03528094 -507.4711 0 257800 -507.4711 -507.4711 0.38739414 1.6119707 0.40479046 -0.85457877 -507.4711 0 257900 -507.4711 -507.4711 0.077745468 0.046955786 0.074737212 0.11154341 -507.4711 0 258000 -507.4711 -507.4711 -4.792504e-06 -0.0010764084 -0.00065219 0.0017142209 -507.4711 0 258100 -507.4711 -507.4711 2.2271923e-07 1.0594104e-07 8.5981709e-07 -2.9760044e-07 -507.4711 0 258200 -507.4711 -507.4711 -4.7845402e-09 2.6387525e-10 -1.4908285e-09 -1.3126667e-08 -507.4711 0 258300 -507.4711 -507.4711 -6.6533686e-11 -1.1319838e-09 2.4485915e-11 9.0789679e-10 -507.4711 0 258312 -507.4711 -507.4711 4.3460477e-09 5.6095878e-09 3.6717928e-09 3.7567625e-09 -507.4711 0 Loop time of 0.968887 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.468068205 -507.471103277 -507.471103277 Force two-norm initial, final = 0.783247 6.19542e-12 Force max component initial, final = 0.574318 4.43232e-12 Final line search alpha, max atom move = 1 4.43232e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82777 | 0.82777 | 0.82777 | 0.0 | 85.44 Neigh | 0.025361 | 0.025361 | 0.025361 | 0.0 | 2.62 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 2.94 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.09 Other | | 0.08614 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258312 -507.58452 -507.58452 -106.19169 537.828 84.384083 -940.78717 -507.58452 0 258400 -507.58887 -507.58887 -113.67544 -90.569276 -109.03951 -141.41754 -507.58887 0 258500 -507.589 -507.589 -12.278355 -28.306981 -23.301434 14.773351 -507.589 0 258600 -507.58903 -507.58903 -12.770357 -17.136475 -15.510636 -5.6639596 -507.58903 0 258700 -507.58903 -507.58903 0.87891257 -1.2813233 0.79702095 3.1210401 -507.58903 0 258800 -507.58903 -507.58903 0.31186715 0.31418711 -0.33000446 0.95141879 -507.58903 0 258900 -507.58904 -507.58904 0.22594859 1.2993797 -0.1917516 -0.42978231 -507.58904 0 259000 -507.58904 -507.58904 0.061776169 -0.97271899 0.63224322 0.52580429 -507.58904 0 259100 -507.58904 -507.58904 0.10165795 0.84324464 -0.48803754 -0.050233247 -507.58904 0 259200 -507.58904 -507.58904 0.19314896 0.38174224 -0.0086963675 0.20640102 -507.58904 0 259300 -507.58904 -507.58904 0.067251011 0.064196315 0.087348579 0.05020814 -507.58904 0 259400 -507.58904 -507.58904 0.00024327576 0.048208442 0.0023333331 -0.049811948 -507.58904 0 259500 -507.58904 -507.58904 1.4519864e-07 -1.4644876e-06 -2.5741904e-07 2.1575026e-06 -507.58904 0 259600 -507.58904 -507.58904 -2.8889852e-10 5.1163833e-09 -2.855657e-08 2.2573491e-08 -507.58904 0 259698 -507.58904 -507.58904 8.7842931e-09 -1.7910149e-08 1.8229514e-08 2.6033514e-08 -507.58904 0 Loop time of 1.73323 on 1 procs for 1386 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 = -507.584516737 -507.589035401 -507.589035401 Force two-norm initial, final = 0.898183 2.89974e-11 Force max component initial, final = 0.743481 2.05755e-11 Final line search alpha, max atom move = 1 2.05755e-11 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 77.14 Neigh | 0.19412 | 0.19412 | 0.19412 | 0.0 | 11.20 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 3.34 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.09 Other | | 0.1424 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 357 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259698 -507.71381 -507.71381 -189.97392 446.29721 62.514526 -1078.7335 -507.71381 0 259700 -507.7141 -507.7141 -229.71569 -344.00561 -293.17931 -51.962156 -507.7141 0 259800 -507.71883 -507.71883 -2.5773554 -8.2822512 5.3063488 -4.7561638 -507.71883 0 259900 -507.71885 -507.71885 0.78995927 0.81564318 0.77513277 0.77910186 -507.71885 0 260000 -507.71885 -507.71885 -0.18576423 -0.90479904 0.26005122 0.087455124 -507.71885 0 260100 -507.71885 -507.71885 0.19477363 0.10156682 0.26780992 0.21494416 -507.71885 0 260200 -507.71885 -507.71885 0.004405156 0.012351515 -0.0082962668 0.0091602202 -507.71885 0 260300 -507.71885 -507.71885 0.0059275566 -0.00023030154 0.010306119 0.0077068527 -507.71885 0 260400 -507.71885 -507.71885 0.00063973236 0.00098562699 0.00041871616 0.00051485393 -507.71885 0 260500 -507.71885 -507.71885 -5.3668837e-08 -5.687943e-08 -4.8283847e-08 -5.5843234e-08 -507.71885 0 260532 -507.71885 -507.71885 1.0935585e-09 5.1019191e-09 3.0036056e-09 -4.8248493e-09 -507.71885 0 Loop time of 0.955325 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.713811097 -507.718848535 -507.718848535 Force two-norm initial, final = 0.965784 9.71843e-12 Force max component initial, final = 0.852211 4.02852e-12 Final line search alpha, max atom move = 1 4.02852e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79794 | 0.79794 | 0.79794 | 0.0 | 83.53 Neigh | 0.043103 | 0.043103 | 0.043103 | 0.0 | 4.51 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 3.02 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.0843 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260532 -507.84763 -507.84763 -129.52973 450.34928 99.805307 -938.74379 -507.84763 0 260600 -507.85092 -507.85092 -1.7115258 12.402424 -4.7498367 -12.787165 -507.85092 0 260700 -507.85102 -507.85102 -9.8720275 -6.6106536 -13.014429 -9.9909995 -507.85102 0 260800 -507.85103 -507.85103 -6.0829229 -5.5672253 -7.8619539 -4.8195894 -507.85103 0 260900 -507.85103 -507.85103 -0.33511354 -0.36274693 -0.3218353 -0.32075838 -507.85103 0 261000 -507.85103 -507.85103 0.0060624131 0.012874974 -0.0072072167 0.012519482 -507.85103 0 261100 -507.85103 -507.85103 6.6419904e-06 1.1872352e-05 -5.228e-05 6.0333619e-05 -507.85103 0 261200 -507.85103 -507.85103 4.7675078e-08 6.3711813e-08 6.4462186e-08 1.4851235e-08 -507.85103 0 261300 -507.85103 -507.85103 -1.6916407e-08 -1.1442778e-09 -2.4877939e-08 -2.4727003e-08 -507.85103 0 261336 -507.85103 -507.85103 -5.95141e-09 -4.459009e-09 -1.0730179e-08 -2.6650418e-09 -507.85103 0 Loop time of 0.978774 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.847632297 -507.851026454 -507.851026454 Force two-norm initial, final = 0.86056 1.0802e-11 Force max component initial, final = 0.741368 8.47267e-12 Final line search alpha, max atom move = 1 8.47267e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78981 | 0.78981 | 0.78981 | 0.0 | 80.69 Neigh | 0.072104 | 0.072104 | 0.072104 | 0.0 | 7.37 Comm | 0.031039 | 0.031039 | 0.031039 | 0.0 | 3.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.08475 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261336 -507.97233 -507.97233 -111.01397 377.75184 141.69901 -852.49276 -507.97233 0 261400 -507.9749 -507.9749 32.446863 -16.316803 27.417268 86.240126 -507.9749 0 261500 -507.97499 -507.97499 -5.7014968 -0.15426975 -1.7260301 -15.22419 -507.97499 0 261600 -507.97499 -507.97499 -0.72099529 -1.866801 -1.9671253 1.6709405 -507.97499 0 261700 -507.97499 -507.97499 -1.0381778 -2.9830009 1.7708536 -1.9023862 -507.97499 0 261800 -507.97499 -507.97499 -0.13030685 -0.034576622 -0.40126346 0.044919543 -507.97499 0 261900 -507.97499 -507.97499 -0.062886236 -0.13630819 -0.016220861 -0.036129657 -507.97499 0 262000 -507.97499 -507.97499 -0.087510405 0.11111666 -0.093466843 -0.28018104 -507.97499 0 262100 -507.97499 -507.97499 0.0010820936 0.010793276 -0.041939286 0.034392291 -507.97499 0 262200 -507.97499 -507.97499 -1.2795536e-06 3.5892593e-06 -2.5044534e-05 1.7616614e-05 -507.97499 0 262300 -507.97499 -507.97499 1.5264008e-08 9.5148437e-07 3.3170323e-08 -9.3886266e-07 -507.97499 0 262366 -507.97499 -507.97499 1.3483618e-08 1.8581549e-08 6.265543e-10 2.1242752e-08 -507.97499 0 Loop time of 1.23656 on 1 procs for 1030 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 = -507.972326427 -507.974994457 -507.974994457 Force two-norm initial, final = 0.775011 2.29823e-11 Force max component initial, final = 0.673114 1.67758e-11 Final line search alpha, max atom move = 1 1.67758e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97576 | 0.97576 | 0.97576 | 0.0 | 78.91 Neigh | 0.11593 | 0.11593 | 0.11593 | 0.0 | 9.37 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 3.28 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.09 Other | | 0.1029 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 228 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 : 262366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262366 -508.08333 -508.08333 -180.13516 187.78285 157.06332 -885.25167 -508.08333 0 262400 -508.08587 -508.08587 -8.3364635 -30.621517 30.560592 -24.948466 -508.08587 0 262500 -508.08613 -508.08613 23.007789 25.165587 9.3365615 34.521217 -508.08613 0 262600 -508.08614 -508.08614 2.5002676 -1.3719614 -0.43046039 9.3032247 -508.08614 0 262700 -508.08614 -508.08614 0.36090943 -1.2365215 -0.051935275 2.371185 -508.08614 0 262800 -508.08615 -508.08615 0.15515025 0.65804144 0.30136905 -0.49395974 -508.08615 0 262900 -508.08615 -508.08615 0.08616178 0.76848221 0.70644334 -1.2164402 -508.08615 0 263000 -508.08615 -508.08615 -0.082302339 0.045730972 -0.036371445 -0.25626654 -508.08615 0 263073 -508.08615 -508.08615 -0.0049212474 -0.0051881427 -0.005653215 -0.0039223844 -508.08615 0 Loop time of 0.836334 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083332486 -508.086145064 -508.086145064 Force two-norm initial, final = 0.756444 1.01783e-05 Force max component initial, final = 0.69887 4.46197e-06 Final line search alpha, max atom move = 1 4.46197e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65461 | 0.65461 | 0.65461 | 0.0 | 78.27 Neigh | 0.085693 | 0.085693 | 0.085693 | 0.0 | 10.25 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 3.27 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.06772 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 158 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 : 263073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263073 -508.18043 -508.18043 -292.52779 -101.60506 148.88698 -924.8653 -508.18043 0 263100 -508.18314 -508.18314 137.00955 181.42995 230.8007 -1.202012 -508.18314 0 263200 -508.18342 -508.18342 15.749559 25.39896 1.4678425 20.381876 -508.18342 0 263300 -508.18343 -508.18343 -2.0717444 -0.32271915 -3.5832054 -2.3093087 -508.18343 0 263400 -508.18343 -508.18343 0.043065444 0.19956692 0.1931303 -0.26350088 -508.18343 0 263500 -508.18343 -508.18343 -0.000469523 -0.0026708185 0.0019888352 -0.00072658577 -508.18343 0 263600 -508.18343 -508.18343 -5.1212272e-06 -2.5368472e-05 3.5755545e-05 -2.5750755e-05 -508.18343 0 263700 -508.18343 -508.18343 -3.5906215e-09 4.2990484e-09 -2.705042e-08 1.1979507e-08 -508.18343 0 263741 -508.18343 -508.18343 5.3919551e-08 7.6513959e-08 6.3714163e-09 7.8873279e-08 -508.18343 0 Loop time of 0.804096 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.180427857 -508.183430116 -508.183430116 Force two-norm initial, final = 0.775043 8.77166e-11 Force max component initial, final = 0.730002 6.226e-11 Final line search alpha, max atom move = 1 6.226e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6564 | 0.6564 | 0.6564 | 0.0 | 81.63 Neigh | 0.051074 | 0.051074 | 0.051074 | 0.0 | 6.35 Comm | 0.025135 | 0.025135 | 0.025135 | 0.0 | 3.13 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.07057 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263741 -508.26227 -508.26227 -325.25288 -359.4179 186.43225 -802.77299 -508.26227 0 263800 -508.26435 -508.26435 -15.736139 -6.1181908 54.45705 -95.547275 -508.26435 0 263900 -508.2644 -508.2644 2.9786925 5.8394318 1.0771584 2.0194873 -508.2644 0 264000 -508.2644 -508.2644 0.23680295 1.4232291 -5.1909965 4.4781762 -508.2644 0 264100 -508.2644 -508.2644 0.33678381 0.44346332 0.23484163 0.33204647 -508.2644 0 264200 -508.2644 -508.2644 -0.01062618 -0.028196319 -0.012642406 0.0089601836 -508.2644 0 264279 -508.2644 -508.2644 0.0043136397 -0.0056356116 -0.00062074753 0.019197278 -508.2644 0 Loop time of 0.633914 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262269412 -508.264400217 -508.264400217 Force two-norm initial, final = 0.733009 1.78322e-05 Force max component initial, final = 0.633473 1.51491e-05 Final line search alpha, max atom move = 1 1.51491e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51296 | 0.51296 | 0.51296 | 0.0 | 80.92 Neigh | 0.046419 | 0.046419 | 0.046419 | 0.0 | 7.32 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 3.19 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.09 Other | | 0.05356 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264279 -508.32195 -508.32195 -224.81849 -514.48485 291.2334 -451.20401 -508.32195 0 264300 -508.32255 -508.32255 38.667665 142.0702 30.742106 -56.80931 -508.32255 0 264400 -508.32261 -508.32261 0.6188456 0.60695593 0.49788381 0.75169706 -508.32261 0 264500 -508.32261 -508.32261 0.08262322 0.29152269 -0.14635101 0.10269798 -508.32261 0 264600 -508.32261 -508.32261 0.0031579135 0.016649137 -0.0022241699 -0.0049512266 -508.32261 0 264700 -508.32261 -508.32261 -2.3836513e-05 -1.9645719e-05 -2.7794006e-05 -2.4069813e-05 -508.32261 0 264800 -508.32261 -508.32261 -5.0853801e-10 5.1483208e-09 -2.7853982e-09 -3.8885366e-09 -508.32261 0 264900 -508.32261 -508.32261 -2.4195104e-09 -1.8800219e-08 1.0468718e-08 1.0729691e-09 -508.32261 0 264925 -508.32261 -508.32261 5.142379e-09 6.2520882e-09 4.1602083e-09 5.0148404e-09 -508.32261 0 Loop time of 0.854225 on 1 procs for 646 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 = -508.321945385 -508.32261218 -508.32261218 Force two-norm initial, final = 0.595085 7.23343e-12 Force max component initial, final = 0.405887 4.93269e-12 Final line search alpha, max atom move = 1 4.93269e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71924 | 0.71924 | 0.71924 | 0.0 | 84.20 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.61 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.46 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.08 Other | | 0.09083 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264925 -508.35264 -508.35264 -77.996232 -564.45318 380.67246 -50.207972 -508.35264 0 265000 -508.35277 -508.35277 -3.1075154 -6.2527917 1.6035325 -4.6732871 -508.35277 0 265100 -508.35277 -508.35277 -1.8392473 -1.0219891 -2.9050349 -1.5907178 -508.35277 0 265200 -508.35278 -508.35278 -1.1507829 -2.0490713 0.12542369 -1.528701 -508.35278 0 265300 -508.35278 -508.35278 0.3941599 0.51030138 0.22156663 0.45061168 -508.35278 0 265400 -508.35278 -508.35278 0.10304729 0.16436776 -0.031015456 0.17578957 -508.35278 0 265500 -508.35278 -508.35278 0.29148343 0.067386924 0.53942273 0.26764065 -508.35278 0 265600 -508.35278 -508.35278 0.039659126 0.072835162 0.028349675 0.017792542 -508.35278 0 265700 -508.35278 -508.35278 -5.3255645e-05 -0.00025633727 -0.00021814031 0.00031471064 -508.35278 0 265800 -508.35278 -508.35278 -4.4710622e-07 1.0475628e-06 -2.1289852e-06 -2.5989625e-07 -508.35278 0 265900 -508.35278 -508.35278 1.2421105e-08 9.54772e-09 1.3267108e-08 1.4448486e-08 -508.35278 0 265965 -508.35278 -508.35278 -8.5953992e-10 -8.8616176e-09 3.3687901e-09 2.9142078e-09 -508.35278 0 Loop time of 1.03348 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.35264283 -508.352776209 -508.352776209 Force two-norm initial, final = 0.539129 1.10116e-11 Force max component initial, final = 0.445245 6.99164e-12 Final line search alpha, max atom move = 1 6.99164e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91019 | 0.91019 | 0.91019 | 0.0 | 88.07 Neigh | 0.0033996 | 0.0033996 | 0.0033996 | 0.0 | 0.33 Comm | 0.028405 | 0.028405 | 0.028405 | 0.0 | 2.75 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.10 Other | | 0.09025 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265965 -508.35349 -508.35349 51.818501 -535.46644 430.44417 260.47777 -508.35349 0 266000 -508.35382 -508.35382 -25.059012 5.996708 -47.178864 -33.994882 -508.35382 0 266100 -508.35383 -508.35383 -0.37348446 -0.74961445 -3.5411121 3.1702732 -508.35383 0 266200 -508.35383 -508.35383 0.014095906 0.0070165106 0.026819755 0.0084514527 -508.35383 0 266300 -508.35383 -508.35383 0.00051791631 0.0021595672 0.00043889439 -0.0010447126 -508.35383 0 266400 -508.35383 -508.35383 2.0109975e-07 -1.7335283e-06 -2.5266211e-07 2.5894896e-06 -508.35383 0 266500 -508.35383 -508.35383 7.0264739e-08 2.5923073e-08 8.5636069e-08 9.9235073e-08 -508.35383 0 266548 -508.35383 -508.35383 1.5579974e-09 -1.792758e-09 2.4760389e-09 3.9907114e-09 -508.35383 0 Loop time of 0.575189 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.353486354 -508.353827453 -508.353827453 Force two-norm initial, final = 0.583979 5.69976e-12 Force max component initial, final = 0.422361 3.14759e-12 Final line search alpha, max atom move = 1 3.14759e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49767 | 0.49767 | 0.49767 | 0.0 | 86.52 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 1.96 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.86 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04913 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266548 -508.2902 -508.2902 169.94947 84.564953 -6.294411 431.57786 -508.2902 0 266600 -508.29063 -508.29063 -18.292845 -26.58738 -14.589019 -13.702134 -508.29063 0 266700 -508.29064 -508.29064 -0.2709979 0.33506423 0.86327525 -2.0113332 -508.29064 0 266800 -508.29064 -508.29064 -0.071143308 -0.064302851 -0.52662035 0.37749328 -508.29064 0 266900 -508.29064 -508.29064 0.82352336 0.86461484 1.1206472 0.485308 -508.29064 0 267000 -508.29064 -508.29064 -0.0071381714 -0.0090078217 -0.051444933 0.03903824 -508.29064 0 267100 -508.29064 -508.29064 -0.00069795218 0.0033343157 -0.0085684756 0.0031403033 -508.29064 0 267200 -508.29064 -508.29064 -7.6733397e-05 -1.5914808e-06 -0.00064416127 0.00041555256 -508.29064 0 267300 -508.29064 -508.29064 5.4747864e-07 3.1080332e-05 1.8015346e-06 -3.1239431e-05 -508.29064 0 267395 -508.29064 -508.29064 8.435349e-09 -1.576016e-10 7.1403745e-09 1.8323274e-08 -508.29064 0 Loop time of 0.86329 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.290198165 -508.2906418 -508.2906418 Force two-norm initial, final = 0.357816 2.37836e-11 Force max component initial, final = 0.340427 1.44529e-11 Final line search alpha, max atom move = 1 1.44529e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74847 | 0.74847 | 0.74847 | 0.0 | 86.70 Neigh | 0.013027 | 0.013027 | 0.013027 | 0.0 | 1.51 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.07584 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267395 -508.25979 -508.25979 79.03065 -537.7631 368.33541 406.51963 -508.25979 0 267400 -508.2602 -508.2602 -63.031686 -135.06374 -82.681083 28.64976 -508.2602 0 267500 -508.26034 -508.26034 -0.52812238 0.66063152 1.9461846 -4.1911833 -508.26034 0 267600 -508.26034 -508.26034 0.43032303 0.61563013 3.3033541 -2.6280151 -508.26034 0 267700 -508.26034 -508.26034 0.77495986 1.1272733 0.65929515 0.53831107 -508.26034 0 267800 -508.26034 -508.26034 -0.27222016 -0.48741088 -0.042152249 -0.28709734 -508.26034 0 267900 -508.26034 -508.26034 0.0001554218 0.0053728353 0.00045593588 -0.0053625058 -508.26034 0 268000 -508.26034 -508.26034 3.8819716e-05 6.2726359e-05 4.5631064e-05 8.1017261e-06 -508.26034 0 268100 -508.26034 -508.26034 -1.4938672e-08 -1.4055893e-08 -8.4586832e-09 -2.2301441e-08 -508.26034 0 268200 -508.26034 -508.26034 1.9991686e-08 1.4083722e-08 2.2907146e-08 2.2984189e-08 -508.26034 0 268234 -508.26034 -508.26034 -2.9777966e-09 -5.2817532e-09 -5.0981451e-09 1.4465084e-09 -508.26034 0 Loop time of 0.896361 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259788378 -508.260336073 -508.260336073 Force two-norm initial, final = 0.613764 6.29908e-12 Force max component initial, final = 0.424228 4.168e-12 Final line search alpha, max atom move = 1 4.168e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76678 | 0.76678 | 0.76678 | 0.0 | 85.54 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 2.53 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 2.92 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.07963 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268234 -508.20431 -508.20431 83.444074 -536.84371 360.17315 427.00278 -508.20431 0 268300 -508.20485 -508.20485 3.0647823 7.0378292 5.0575037 -2.9009859 -508.20485 0 268400 -508.20486 -508.20486 -0.47933225 -1.2951097 0.97091912 -1.1138062 -508.20486 0 268500 -508.20486 -508.20486 0.39251839 0.16692693 0.38208038 0.62854788 -508.20486 0 268600 -508.20486 -508.20486 0.13148553 -0.29598863 0.45853559 0.23190962 -508.20486 0 268700 -508.20486 -508.20486 0.00033361058 -0.00052681374 -0.00099728354 0.002524929 -508.20486 0 268763 -508.20486 -508.20486 -2.8494856e-07 7.6356861e-07 5.2142591e-07 -2.1398402e-06 -508.20486 0 Loop time of 0.601687 on 1 procs for 529 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.204312558 -508.204856386 -508.204856386 Force two-norm initial, final = 0.618803 1.80337e-08 Force max component initial, final = 0.423523 5.82785e-09 Final line search alpha, max atom move = 1 5.82785e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50896 | 0.50896 | 0.50896 | 0.0 | 84.59 Neigh | 0.020305 | 0.020305 | 0.020305 | 0.0 | 3.37 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.10 Other | | 0.05392 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268763 -508.12765 -508.12765 116.63938 -472.7273 338.38794 484.25752 -508.12765 0 268800 -508.12831 -508.12831 -11.312535 -4.8599608 -11.568091 -17.509553 -508.12831 0 268900 -508.12834 -508.12834 -0.011363335 -0.31863454 0.32600058 -0.041456042 -508.12834 0 269000 -508.12834 -508.12834 -0.36206265 -0.47481025 -0.41115472 -0.20022297 -508.12834 0 269100 -508.12834 -508.12834 0.43071163 0.49990077 -0.34855435 1.1407885 -508.12834 0 269200 -508.12834 -508.12834 -0.00051734106 0.0046987372 -0.0032202353 -0.0030305251 -508.12834 0 269300 -508.12834 -508.12834 -3.4602442e-05 0.00015186522 2.1712099e-05 -0.00027738465 -508.12834 0 269400 -508.12834 -508.12834 -3.059442e-06 -3.6757217e-05 2.6502006e-05 1.076885e-06 -508.12834 0 269500 -508.12834 -508.12834 7.6871526e-08 1.5413881e-08 1.7867134e-07 3.6529354e-08 -508.12834 0 269600 -508.12834 -508.12834 9.4916713e-09 -6.3358525e-09 3.2067018e-08 2.7438483e-09 -508.12834 0 Loop time of 0.908249 on 1 procs for 837 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 = -508.127651582 -508.128337259 -508.128337259 Force two-norm initial, final = 0.607249 2.96795e-11 Force max component initial, final = 0.382055 2.52971e-11 Final line search alpha, max atom move = 1 2.52971e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77825 | 0.77825 | 0.77825 | 0.0 | 85.69 Neigh | 0.023239 | 0.023239 | 0.023239 | 0.0 | 2.56 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 2.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.07943 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269600 -508.0407 -508.0407 239.84457 -260.87096 312.57214 667.83252 -508.0407 0 269700 -508.04211 -508.04211 -4.5108725 -2.2226563 -6.4854875 -4.8244737 -508.04211 0 269800 -508.04211 -508.04211 -1.6547718 -2.4126404 -1.3599337 -1.1917414 -508.04211 0 269900 -508.04211 -508.04211 -1.91141 -1.5412398 -1.8078446 -2.3851456 -508.04211 0 270000 -508.04211 -508.04211 -0.28806462 -0.13458968 -0.19208096 -0.53752321 -508.04211 0 270100 -508.04211 -508.04211 -0.025608734 -0.097930988 0.056687748 -0.035582962 -508.04211 0 270200 -508.04211 -508.04211 -0.009255167 0.0017068318 -0.0027338378 -0.026738495 -508.04211 0 270300 -508.04211 -508.04211 -0.00030192904 -0.00057410757 -0.0001814835 -0.00015019606 -508.04211 0 270400 -508.04211 -508.04211 2.6207678e-06 4.3081506e-06 8.2202907e-07 2.7321238e-06 -508.04211 0 270500 -508.04211 -508.04211 7.8756082e-10 1.9928344e-08 1.541712e-08 -3.2982782e-08 -508.04211 0 270577 -508.04211 -508.04211 2.0130894e-10 1.6493448e-09 3.7895061e-09 -4.8349241e-09 -508.04211 0 Loop time of 1.07769 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04069711 -508.042108039 -508.042108039 Force two-norm initial, final = 0.638546 5.74053e-12 Force max component initial, final = 0.526926 3.81467e-12 Final line search alpha, max atom move = 1 3.81467e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92821 | 0.92821 | 0.92821 | 0.0 | 86.13 Neigh | 0.021536 | 0.021536 | 0.021536 | 0.0 | 2.00 Comm | 0.030634 | 0.030634 | 0.030634 | 0.0 | 2.84 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.11 Other | | 0.09601 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270577 -507.9601 -507.9601 328.98958 -53.281944 270.3522 769.89848 -507.9601 0 270600 -507.96195 -507.96195 -24.683771 -24.253158 -9.1909822 -40.607172 -507.96195 0 270700 -507.96207 -507.96207 3.0766681 2.0604471 12.575882 -5.4063252 -507.96207 0 270800 -507.96207 -507.96207 0.04375667 1.1735539 0.81770327 -1.8599872 -507.96207 0 270900 -507.96207 -507.96207 -0.29180331 -1.0840831 -0.73427859 0.94295175 -507.96207 0 271000 -507.96207 -507.96207 0.17527123 0.3284526 0.24453878 -0.047177695 -507.96207 0 271100 -507.96207 -507.96207 0.0037606285 -0.049205782 0.0040571017 0.056430566 -507.96207 0 271200 -507.96207 -507.96207 0.0015594234 0.0019685382 0.0013531087 0.0013566232 -507.96207 0 271300 -507.96207 -507.96207 -9.6443819e-08 -3.3339877e-05 3.4779749e-05 -1.7292031e-06 -507.96207 0 271400 -507.96207 -507.96207 -2.9754567e-08 -1.2283817e-08 -3.4177043e-08 -4.280284e-08 -507.96207 0 271407 -507.96207 -507.96207 -3.0768006e-09 1.7582204e-09 -3.1632006e-09 -7.8254217e-09 -507.96207 0 Loop time of 0.876619 on 1 procs for 830 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 = -507.960102423 -507.96206876 -507.96206876 Force two-norm initial, final = 0.673509 1.00445e-11 Force max component initial, final = 0.607559 6.17545e-12 Final line search alpha, max atom move = 1 6.17545e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74348 | 0.74348 | 0.74348 | 0.0 | 84.81 Neigh | 0.032391 | 0.032391 | 0.032391 | 0.0 | 3.70 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 2.92 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07418 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271407 -507.89523 -507.89523 278.74784 -3.5226752 209.16196 630.60422 -507.89523 0 271500 -507.89655 -507.89655 7.8812737 9.997485 -12.521154 26.16749 -507.89655 0 271600 -507.89657 -507.89657 -1.451496 -1.8599731 -2.0938669 -0.40064789 -507.89657 0 271700 -507.89657 -507.89657 -1.6249822 -0.24889541 -2.9069308 -1.7191205 -507.89657 0 271800 -507.89657 -507.89657 0.21314065 0.2280798 0.2194391 0.19190304 -507.89657 0 271900 -507.89657 -507.89657 0.0031519104 0.0026783198 0.0029617937 0.0038156177 -507.89657 0 272000 -507.89657 -507.89657 8.913775e-06 3.1655403e-06 6.3429847e-06 1.72328e-05 -507.89657 0 272100 -507.89657 -507.89657 4.3281524e-08 4.3124792e-08 4.0047928e-08 4.6671853e-08 -507.89657 0 272200 -507.89657 -507.89657 -2.517417e-09 7.0812629e-09 1.3890227e-09 -1.6022537e-08 -507.89657 0 272214 -507.89657 -507.89657 -8.3556449e-09 6.3876129e-10 -5.9904018e-09 -1.9715294e-08 -507.89657 0 Loop time of 0.874228 on 1 procs for 807 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 = -507.895228855 -507.896568655 -507.896568655 Force two-norm initial, final = 0.547136 1.64333e-11 Force max component initial, final = 0.497758 1.55624e-11 Final line search alpha, max atom move = 1 1.55624e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72092 | 0.72092 | 0.72092 | 0.0 | 82.46 Neigh | 0.055195 | 0.055195 | 0.055195 | 0.0 | 6.31 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 3.01 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07087 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272214 -507.84803 -507.84803 201.21147 25.496213 141.9952 436.14299 -507.84803 0 272300 -507.84866 -507.84866 -4.3409816 11.895917 -32.202954 7.2840916 -507.84866 0 272400 -507.84866 -507.84866 -0.20058936 -0.041156704 -0.21894035 -0.34167102 -507.84866 0 272500 -507.84866 -507.84866 -0.054195582 0.29211914 -0.063286123 -0.39141976 -507.84866 0 272600 -507.84866 -507.84866 0.00029184269 0.00076265382 -0.0014195127 0.001532387 -507.84866 0 272700 -507.84866 -507.84866 8.9061306e-05 6.1457485e-05 4.1374382e-05 0.00016435205 -507.84866 0 272800 -507.84866 -507.84866 1.871364e-08 8.4992647e-07 1.1086425e-06 -1.9024281e-06 -507.84866 0 272900 -507.84866 -507.84866 -4.207818e-09 5.2306744e-09 -4.3185963e-08 2.5331835e-08 -507.84866 0 272935 -507.84866 -507.84866 -2.1286954e-09 -3.5764433e-09 -5.022069e-09 2.2124262e-09 -507.84866 0 Loop time of 0.751617 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.848027003 -507.848664031 -507.848664031 Force two-norm initial, final = 0.377349 6.04949e-12 Force max component initial, final = 0.344339 3.96558e-12 Final line search alpha, max atom move = 1 3.96558e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64428 | 0.64428 | 0.64428 | 0.0 | 85.72 Neigh | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.78 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.86 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06411 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272935 -507.81907 -507.81907 79.738171 -21.708285 56.849914 204.07289 -507.81907 0 273000 -507.8192 -507.8192 -0.15843453 0.98890701 -5.4169027 3.9526921 -507.8192 0 273100 -507.81921 -507.81921 3.4046908 4.0934319 2.1553435 3.965297 -507.81921 0 273200 -507.81921 -507.81921 -1.3630634 -0.84759199 -4.3447191 1.1031208 -507.81921 0 273300 -507.81921 -507.81921 0.12085783 0.19116106 -0.073683567 0.24509599 -507.81921 0 273400 -507.81921 -507.81921 -0.023469152 0.0089331339 -0.02713447 -0.052206119 -507.81921 0 273500 -507.81921 -507.81921 -0.00083368219 -0.00082267207 -0.00091237214 -0.00076600237 -507.81921 0 273520 -507.81921 -507.81921 -0.00014239468 -0.00034780202 -0.00059187857 0.00051249654 -507.81921 0 Loop time of 0.605987 on 1 procs for 585 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 = -507.819074494 -507.81920715 -507.81920715 Force two-norm initial, final = 0.173896 2.41429e-06 Force max component initial, final = 0.161144 5.70935e-07 Final line search alpha, max atom move = 1 5.70935e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52304 | 0.52304 | 0.52304 | 0.0 | 86.31 Neigh | 0.012929 | 0.012929 | 0.012929 | 0.0 | 2.13 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 2.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.10 Other | | 0.05203 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273520 -507.80824 -507.80824 -37.231324 -50.698387 -35.463949 -25.531636 -507.80824 0 273600 -507.80828 -507.80828 -1.4252261 -3.086456 -0.15380108 -1.0354214 -507.80828 0 273700 -507.80828 -507.80828 1.4259279 1.7701192 0.74495142 1.7627132 -507.80828 0 273800 -507.80828 -507.80828 -0.068715696 0.29548842 -0.096190333 -0.40544518 -507.80828 0 273900 -507.80828 -507.80828 0.041924331 0.099516004 0.046872083 -0.020615093 -507.80828 0 274000 -507.80828 -507.80828 -0.0078628277 -0.015963486 -0.0069147054 -0.00071029127 -507.80828 0 274006 -507.80828 -507.80828 -0.0012266285 -0.0033825714 0.0034085092 -0.0037058233 -507.80828 0 Loop time of 0.535151 on 1 procs for 486 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 = -507.808244771 -507.808279385 -507.808279385 Force two-norm initial, final = 0.0596023 4.88032e-06 Force max component initial, final = 0.0400364 2.9264e-06 Final line search alpha, max atom move = 1 2.9264e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46838 | 0.46838 | 0.46838 | 0.0 | 87.52 Neigh | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.38 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 2.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04912 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274006 -507.81674 -507.81674 -148.86973 -80.814278 -123.0255 -242.76942 -507.81674 0 274100 -507.8171 -507.8171 -1.688766 -1.0520874 -2.2313785 -1.7828322 -507.8171 0 274200 -507.8171 -507.8171 -0.49125046 -0.29057921 -0.20553909 -0.97763308 -507.8171 0 274300 -507.8171 -507.8171 -0.16970634 0.013595643 -0.18518865 -0.337526 -507.8171 0 274400 -507.8171 -507.8171 -0.012326165 -0.11988807 0.093367866 -0.010458289 -507.8171 0 274500 -507.8171 -507.8171 -0.00041494429 -0.0003765391 -0.00027048959 -0.00059780419 -507.8171 0 274600 -507.8171 -507.8171 -2.8799051e-05 -7.4960022e-05 -4.0561816e-05 2.9124687e-05 -507.8171 0 274695 -507.8171 -507.8171 6.6878561e-07 6.02669e-07 1.6773619e-06 -2.7367402e-07 -507.8171 0 Loop time of 0.717692 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.816740947 -507.817104091 -507.817104091 Force two-norm initial, final = 0.239285 1.42984e-09 Force max component initial, final = 0.191708 1.3244e-09 Final line search alpha, max atom move = 1 1.3244e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 85.90 Neigh | 0.018122 | 0.018122 | 0.018122 | 0.0 | 2.53 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.85 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06186 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274695 -507.84566 -507.84566 -213.03517 -29.198541 -194.66486 -415.24209 -507.84566 0 274700 -507.84633 -507.84633 -82.344489 2.8402228 1.9487274 -251.82242 -507.84633 0 274800 -507.84662 -507.84662 -0.54015484 -0.0030640825 -0.74668015 -0.87072027 -507.84662 0 274900 -507.84662 -507.84662 -0.45859744 -0.74578974 -0.80502328 0.1750207 -507.84662 0 275000 -507.84662 -507.84662 -0.23367539 0.056382099 -0.15373264 -0.60367562 -507.84662 0 275100 -507.84662 -507.84662 -0.12412301 -0.43397869 -0.017607666 0.079217326 -507.84662 0 275200 -507.84662 -507.84662 -0.0010106291 -0.00091081375 -0.0011260505 -0.00099502302 -507.84662 0 275300 -507.84662 -507.84662 -1.0976545e-05 8.727883e-05 -7.1685771e-05 -4.8522693e-05 -507.84662 0 275400 -507.84662 -507.84662 5.3220825e-08 4.4040058e-08 7.0332173e-08 4.5290243e-08 -507.84662 0 275500 -507.84662 -507.84662 -6.1332855e-10 2.0501835e-09 -6.122701e-09 2.2325318e-09 -507.84662 0 275563 -507.84662 -507.84662 5.0623419e-10 2.500181e-11 8.5800173e-10 6.3569904e-10 -507.84662 0 Loop time of 0.920665 on 1 procs for 868 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 = -507.845658717 -507.846622691 -507.846622691 Force two-norm initial, final = 0.386742 2.02989e-12 Force max component initial, final = 0.327861 6.77326e-13 Final line search alpha, max atom move = 1 6.77326e-13 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79736 | 0.79736 | 0.79736 | 0.0 | 86.61 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 1.74 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 2.83 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.08016 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275563 -507.89401 -507.89401 -250.60002 57.087652 -262.64107 -546.24666 -507.89401 0 275600 -507.89555 -507.89555 -5.3547133 -17.406229 -8.2613579 9.6034472 -507.89555 0 275700 -507.89563 -507.89563 0.6246429 0.67722788 0.84448349 0.35221733 -507.89563 0 275800 -507.89563 -507.89563 0.62661957 1.4823061 -0.48179372 0.87934628 -507.89563 0 275900 -507.89563 -507.89563 0.5031363 0.39355254 0.68691979 0.42893656 -507.89563 0 276000 -507.89563 -507.89563 -0.010062692 -0.088930333 0.0044029724 0.054339285 -507.89563 0 276100 -507.89563 -507.89563 0.032064958 -0.023140626 0.065603275 0.053732224 -507.89563 0 276200 -507.89563 -507.89563 0.040043872 0.053543266 0.034719681 0.031868668 -507.89563 0 276260 -507.89563 -507.89563 -0.0099620989 -0.0055785796 -0.014135797 -0.01017192 -507.89563 0 Loop time of 0.805757 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.894008015 -507.895634588 -507.895634588 Force two-norm initial, final = 0.511093 1.49792e-05 Force max component initial, final = 0.431207 1.11566e-05 Final line search alpha, max atom move = 1 1.11566e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67543 | 0.67543 | 0.67543 | 0.0 | 83.83 Neigh | 0.035363 | 0.035363 | 0.035363 | 0.0 | 4.39 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 2.97 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.10 Other | | 0.07013 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276260 -507.95718 -507.95718 -187.85502 259.10108 -318.45045 -504.21568 -507.95718 0 276300 -507.95849 -507.95849 -12.033073 3.6644859 -58.775235 19.01153 -507.95849 0 276400 -507.95855 -507.95855 2.2971968 -7.5013994 -0.2232979 14.616288 -507.95855 0 276500 -507.95855 -507.95855 0.5182865 0.80611073 1.6157961 -0.86704738 -507.95855 0 276600 -507.95855 -507.95855 -0.59329043 -0.53424942 -0.96991119 -0.27571067 -507.95855 0 276700 -507.95855 -507.95855 -0.0023905623 0.0028730438 0.029798731 -0.039843462 -507.95855 0 276800 -507.95855 -507.95855 -1.7603327e-06 -2.9840566e-05 5.4966686e-06 1.90629e-05 -507.95855 0 276900 -507.95855 -507.95855 -4.9080254e-07 3.4068053e-07 -9.9466072e-07 -8.1842742e-07 -507.95855 0 277000 -507.95855 -507.95855 -5.3391412e-09 -1.1092722e-07 7.6100588e-08 1.8809209e-08 -507.95855 0 277098 -507.95855 -507.95855 5.3300039e-09 4.1786041e-09 7.0410059e-09 4.7704016e-09 -507.95855 0 Loop time of 1.26913 on 1 procs for 838 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 = -507.957175451 -507.958552945 -507.958552945 Force two-norm initial, final = 0.539386 9.74551e-12 Force max component initial, final = 0.397929 5.55643e-12 Final line search alpha, max atom move = 1 5.55643e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 79.47 Neigh | 0.072388 | 0.072388 | 0.072388 | 0.0 | 5.70 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 4.30 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0096364 | 0.0096364 | 0.0096364 | 0.0 | 0.76 Other | | 0.1237 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 130 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 : 277098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277098 -508.02043 -508.02043 -25.470452 556.19389 -347.9779 -284.62734 -508.02043 0 277100 -508.02055 -508.02055 -127.83148 -152.26757 -61.636152 -169.59073 -508.02055 0 277200 -508.02099 -508.02099 -0.91202025 -6.207592 2.7226122 0.74891911 -508.02099 0 277300 -508.02099 -508.02099 2.5448251 0.43770469 3.7674169 3.4293537 -508.02099 0 277400 -508.021 -508.021 -0.25664255 -1.0782872 -0.47557822 0.78393777 -508.021 0 277500 -508.021 -508.021 0.31691245 0.10387731 0.46449035 0.38236968 -508.021 0 277600 -508.021 -508.021 0.00021242474 -0.026027892 -0.040887331 0.067552497 -508.021 0 277700 -508.021 -508.021 -3.7666564e-05 0.00042301243 -0.00014414427 -0.00039186786 -508.021 0 277800 -508.021 -508.021 -2.7786264e-06 -8.7108888e-06 -2.9118043e-06 3.2868141e-06 -508.021 0 277892 -508.021 -508.021 3.0407278e-09 1.1854845e-08 4.607702e-09 -7.340364e-09 -508.021 0 Loop time of 0.992087 on 1 procs for 794 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 = -508.020434868 -508.020995482 -508.020995482 Force two-norm initial, final = 0.573862 1.44988e-11 Force max component initial, final = 0.438871 9.35125e-12 Final line search alpha, max atom move = 1 9.35125e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85173 | 0.85173 | 0.85173 | 0.0 | 85.85 Neigh | 0.035718 | 0.035718 | 0.035718 | 0.0 | 3.60 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 2.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.09 Other | | 0.07819 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277892 -508.07052 -508.07052 21.641547 660.50808 -365.7517 -229.83173 -508.07052 0 277900 -508.07084 -508.07084 -14.97588 -5.4576887 -1.2205205 -38.249432 -508.07084 0 278000 -508.07092 -508.07092 0.43860367 3.1843785 -0.74474885 -1.1238186 -508.07092 0 278100 -508.07092 -508.07092 0.12402772 -0.45822651 -0.070710778 0.90102045 -508.07092 0 278200 -508.07092 -508.07092 0.040165577 -0.05990605 -0.086651156 0.26705394 -508.07092 0 278300 -508.07092 -508.07092 0.00012526673 -0.00094262959 -0.072016491 0.073334921 -508.07092 0 278349 -508.07092 -508.07092 0.0091557134 0.0036996296 0.009493926 0.014273584 -508.07092 0 Loop time of 0.615638 on 1 procs for 457 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 = -508.070517518 -508.070920681 -508.070920681 Force two-norm initial, final = 0.627568 1.39226e-05 Force max component initial, final = 0.521155 1.12633e-05 Final line search alpha, max atom move = 1 1.12633e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53869 | 0.53869 | 0.53869 | 0.0 | 87.50 Neigh | 0.012962 | 0.012962 | 0.012962 | 0.0 | 2.11 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 2.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.08 Other | | 0.04803 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278349 -508.10299 -508.10299 -0.38552448 637.66556 -366.96219 -271.85995 -508.10299 0 278400 -508.10344 -508.10344 35.890889 57.747612 28.63157 21.293486 -508.10344 0 278500 -508.10346 -508.10346 0.65246062 -0.053431622 1.0716032 0.93921032 -508.10346 0 278600 -508.10346 -508.10346 1.1183776 0.62696487 1.1785666 1.5496012 -508.10346 0 278700 -508.10346 -508.10346 0.74542403 0.76460983 0.78348083 0.68818145 -508.10346 0 278800 -508.10346 -508.10346 -0.00098777588 5.6391017e-05 0.011964044 -0.014983762 -508.10346 0 278900 -508.10346 -508.10346 -0.00019382049 -0.00031387488 -0.00019464237 -7.2944236e-05 -508.10346 0 278945 -508.10346 -508.10346 0.00038209779 0.00047998353 0.00025895509 0.00040735473 -508.10346 0 Loop time of 1.01202 on 1 procs for 596 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.102994694 -508.103457787 -508.103457787 Force two-norm initial, final = 0.623779 5.38686e-07 Force max component initial, final = 0.503122 3.78574e-07 Final line search alpha, max atom move = 1 3.78574e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87296 | 0.87296 | 0.87296 | 0.0 | 86.26 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 2.69 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 2.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.08228 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278945 -508.11697 -508.11697 -5.0372592 586.83076 -346.38525 -255.55729 -508.11697 0 279000 -508.11735 -508.11735 3.0143981 1.3106943 -4.9327851 12.665285 -508.11735 0 279100 -508.11736 -508.11736 -0.53273012 -2.1803704 -5.3839621 5.9661421 -508.11736 0 279200 -508.11736 -508.11736 -0.11181075 -0.1053018 1.8098929 -2.0400234 -508.11736 0 279300 -508.11736 -508.11736 0.0045417033 -0.11908063 0.048647771 0.084057972 -508.11736 0 279400 -508.11737 -508.11737 0.0011621612 -0.0040825399 -0.0011360877 0.008705111 -508.11737 0 279500 -508.11737 -508.11737 0.0036002824 0.011208699 0.0031532456 -0.0035610974 -508.11737 0 279600 -508.11737 -508.11737 0.00043398258 0.0013858264 0.00015069405 -0.00023457266 -508.11737 0 279700 -508.11737 -508.11737 -4.1671113e-05 -4.0142716e-05 -3.7417017e-05 -4.7453605e-05 -508.11737 0 279800 -508.11737 -508.11737 -7.6453146e-09 -4.8264692e-08 8.9041203e-09 1.6424628e-08 -508.11737 0 279847 -508.11737 -508.11737 4.7337599e-09 2.7002251e-09 6.0892395e-09 5.4118151e-09 -508.11737 0 Loop time of 1.08263 on 1 procs for 902 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 = -508.116965808 -508.117365046 -508.117365046 Force two-norm initial, final = 0.578179 1.40881e-11 Force max component initial, final = 0.462991 4.80494e-12 Final line search alpha, max atom move = 1 4.80494e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91701 | 0.91701 | 0.91701 | 0.0 | 84.70 Neigh | 0.043089 | 0.043089 | 0.043089 | 0.0 | 3.98 Comm | 0.030405 | 0.030405 | 0.030405 | 0.0 | 2.81 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.10 Other | | 0.0909 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279847 -508.1118 -508.1118 42.200273 535.45931 -302.39265 -106.46584 -508.1118 0 279900 -508.11193 -508.11193 -0.97150249 -0.98187062 -2.1395486 0.20691175 -508.11193 0 280000 -508.11193 -508.11193 -0.83079194 -0.62814187 -0.37141216 -1.4928218 -508.11193 0 280100 -508.11193 -508.11193 -0.0051317678 -0.19154178 0.51485353 -0.33870705 -508.11193 0 280200 -508.11193 -508.11193 0.29685049 -0.069717251 -0.7059138 1.6661825 -508.11193 0 280300 -508.11193 -508.11193 -0.00021974084 0.0030857826 0.00040569242 -0.0041506975 -508.11193 0 280400 -508.11193 -508.11193 -3.6065107e-05 6.3225183e-05 -9.2124066e-05 -7.9296439e-05 -508.11193 0 280500 -508.11193 -508.11193 -1.8903712e-07 -2.8750624e-07 -2.5963694e-07 -1.9968187e-08 -508.11193 0 280552 -508.11193 -508.11193 -8.3314585e-08 -8.3145802e-08 -5.6499089e-08 -1.1029886e-07 -508.11193 0 Loop time of 0.788562 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.111797048 -508.111931487 -508.111931487 Force two-norm initial, final = 0.493128 1.18809e-10 Force max component initial, final = 0.422439 8.70242e-11 Final line search alpha, max atom move = 1 8.70242e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69129 | 0.69129 | 0.69129 | 0.0 | 87.66 Neigh | 0.0065544 | 0.0065544 | 0.0065544 | 0.0 | 0.83 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 2.72 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.06841 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280552 -508.08669 -508.08669 116.95332 435.54028 -236.48104 151.80072 -508.08669 0 280600 -508.08694 -508.08694 -22.26362 -42.448935 -2.7519541 -21.589972 -508.08694 0 280700 -508.08695 -508.08695 -0.083830648 -0.29672908 1.4346177 -1.3893806 -508.08695 0 280800 -508.08695 -508.08695 -0.072824071 -0.21743539 0.055443084 -0.056479909 -508.08695 0 280900 -508.08695 -508.08695 -0.0060704988 -0.012946278 -0.0093949297 0.004129711 -508.08695 0 281000 -508.08695 -508.08695 -3.7620412e-06 -0.00022551689 0.00018614213 2.8088634e-05 -508.08695 0 281100 -508.08695 -508.08695 -5.8056394e-08 -5.8225403e-08 -9.536701e-08 -2.0576769e-08 -508.08695 0 281106 -508.08695 -508.08695 -1.1083065e-08 -1.5924189e-08 -8.0207423e-09 -9.3042639e-09 -508.08695 0 Loop time of 0.631916 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.086686272 -508.086949818 -508.086949818 Force two-norm initial, final = 0.413799 2.12187e-11 Force max component initial, final = 0.343611 1.25621e-11 Final line search alpha, max atom move = 1 1.25621e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54964 | 0.54964 | 0.54964 | 0.0 | 86.98 Neigh | 0.0094247 | 0.0094247 | 0.0094247 | 0.0 | 1.49 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.74 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.10 Other | | 0.0548 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281106 -508.04322 -508.04322 171.14409 259.57665 -172.91124 426.76685 -508.04322 0 281200 -508.04442 -508.04442 -15.329737 -21.642688 -14.513301 -9.8332212 -508.04442 0 281300 -508.04442 -508.04442 -1.8238045 1.1115856 -5.117871 -1.465128 -508.04442 0 281400 -508.04442 -508.04442 0.028716013 -0.53343557 0.84462893 -0.22504532 -508.04442 0 281500 -508.04443 -508.04443 1.0589435 0.44676406 1.4111638 1.3189025 -508.04443 0 281600 -508.04443 -508.04443 0.0023335233 0.00345086 -0.0084411678 0.011990878 -508.04443 0 281622 -508.04443 -508.04443 -0.0002948886 0.00047351858 -0.0021788535 0.00082066912 -508.04443 0 Loop time of 0.621765 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043217028 -508.044425114 -508.044425114 Force two-norm initial, final = 0.440542 1.9778e-06 Force max component initial, final = 0.336726 1.71964e-06 Final line search alpha, max atom move = 1 1.71964e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52718 | 0.52718 | 0.52718 | 0.0 | 84.79 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 3.65 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 2.86 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05346 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281622 -507.98486 -507.98486 164.52689 37.94286 -153.71862 609.35644 -507.98486 0 281700 -507.98694 -507.98694 -10.63604 -34.39116 -9.016515 11.499556 -507.98694 0 281800 -507.98695 -507.98695 0.31582849 0.41723701 -0.030502632 0.56075109 -507.98695 0 281900 -507.98695 -507.98695 -0.02859344 0.16562256 0.015833904 -0.26723678 -507.98695 0 282000 -507.98695 -507.98695 -5.1121608e-05 -4.7540982e-05 -4.1572775e-05 -6.4251067e-05 -507.98695 0 282100 -507.98695 -507.98695 3.5598436e-07 7.6937515e-08 9.9581346e-07 -4.7978978e-09 -507.98695 0 282146 -507.98695 -507.98695 6.0702382e-09 -9.5147277e-09 -2.0592657e-08 4.8318099e-08 -507.98695 0 Loop time of 0.623399 on 1 procs for 524 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 = -507.984860176 -507.986947635 -507.986947635 Force two-norm initial, final = 0.531263 4.23232e-11 Force max component initial, final = 0.48089 3.81291e-11 Final line search alpha, max atom move = 1 3.81291e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52249 | 0.52249 | 0.52249 | 0.0 | 83.81 Neigh | 0.030915 | 0.030915 | 0.030915 | 0.0 | 4.96 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 2.85 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.08 Other | | 0.05163 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282146 -507.91292 -507.91292 113.37238 -184.17372 -155.69669 679.98754 -507.91292 0 282200 -507.9151 -507.9151 -42.122458 -27.852987 -90.265814 -8.248572 -507.9151 0 282300 -507.9152 -507.9152 0.30443519 0.197897 -0.66759552 1.3830041 -507.9152 0 282400 -507.9152 -507.9152 0.24147616 0.62160606 0.21037081 -0.10754837 -507.9152 0 282500 -507.9152 -507.9152 0.030737216 0.027427465 0.036048139 0.028736044 -507.9152 0 282600 -507.9152 -507.9152 -6.0140178e-05 -2.0994377e-05 0.00059441132 -0.00075383748 -507.9152 0 282700 -507.9152 -507.9152 -1.2058589e-05 9.1740545e-05 -0.00023389203 0.00010597572 -507.9152 0 282800 -507.9152 -507.9152 -1.2988323e-05 -1.9814954e-05 -1.0872709e-05 -8.2773048e-06 -507.9152 0 282900 -507.9152 -507.9152 1.3421371e-08 1.6534499e-08 1.0406333e-08 1.332328e-08 -507.9152 0 283000 -507.9152 -507.9152 8.9408783e-09 1.5422061e-08 5.7603016e-09 5.6402725e-09 -507.9152 0 283092 -507.9152 -507.9152 8.9082521e-10 5.4996171e-10 3.2441556e-10 1.7980984e-09 -507.9152 0 Loop time of 1.25966 on 1 procs for 946 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 = -507.912917266 -507.915199782 -507.915199782 Force two-norm initial, final = 0.603654 2.78888e-12 Force max component initial, final = 0.536754 1.41918e-12 Final line search alpha, max atom move = 1 1.41918e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 85.48 Neigh | 0.039706 | 0.039706 | 0.039706 | 0.0 | 3.15 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 2.46 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.08 Other | | 0.1109 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283092 -507.82668 -507.82668 65.386277 -343.89521 -144.90192 684.95596 -507.82668 0 283100 -507.82822 -507.82822 -126.68668 -12.373024 -477.46625 109.77922 -507.82822 0 283200 -507.8288 -507.8288 -0.4790473 -0.86118951 4.6827549 -5.2587073 -507.8288 0 283300 -507.8288 -507.8288 -0.24783547 -0.53702737 0.12025737 -0.3267364 -507.8288 0 283400 -507.8288 -507.8288 -0.039549338 -0.066677402 -0.03442225 -0.017548363 -507.8288 0 283500 -507.8288 -507.8288 -1.6718427e-05 -2.5496579e-05 -6.1377007e-06 -1.8521003e-05 -507.8288 0 283600 -507.8288 -507.8288 1.0136497e-08 7.0281239e-09 1.2161253e-08 1.1220115e-08 -507.8288 0 283655 -507.8288 -507.8288 -1.2668308e-09 -3.4096105e-09 -2.8467885e-10 -1.0620316e-10 -507.8288 0 Loop time of 0.823288 on 1 procs for 563 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 = -507.826676363 -507.828798205 -507.828798205 Force two-norm initial, final = 0.646242 4.09025e-12 Force max component initial, final = 0.540781 2.6928e-12 Final line search alpha, max atom move = 1 2.6928e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66146 | 0.66146 | 0.66146 | 0.0 | 80.34 Neigh | 0.045443 | 0.045443 | 0.045443 | 0.0 | 5.52 Comm | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.08609 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283655 -507.72704 -507.72704 43.272065 -453.76525 -125.4455 709.02694 -507.72704 0 283700 -507.7292 -507.7292 -70.282786 -72.389122 -90.722848 -47.736387 -507.7292 0 283800 -507.72929 -507.72929 -0.099018823 -0.16154154 -0.077646576 -0.057868352 -507.72929 0 283900 -507.72929 -507.72929 -0.016435212 0.12683366 -0.22335028 0.047210977 -507.72929 0 284000 -507.72929 -507.72929 0.083904372 0.006722607 0.18494782 0.060042692 -507.72929 0 284100 -507.72929 -507.72929 2.4362305e-05 2.5146447e-05 2.4284809e-05 2.3655658e-05 -507.72929 0 284126 -507.72929 -507.72929 3.2512608e-06 3.5846256e-06 4.0155318e-06 2.1536251e-06 -507.72929 0 Loop time of 0.557344 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.727044022 -507.729290846 -507.729290846 Force two-norm initial, final = 0.701421 5.452e-09 Force max component initial, final = 0.559873 3.17115e-09 Final line search alpha, max atom move = 1 3.17115e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47181 | 0.47181 | 0.47181 | 0.0 | 84.65 Neigh | 0.020785 | 0.020785 | 0.020785 | 0.0 | 3.73 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 2.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.04806 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284126 -507.61994 -507.61994 75.07657 -499.81841 -97.412725 822.46085 -507.61994 0 284200 -507.62315 -507.62315 1.183332 -0.23969329 -7.7089819 11.498671 -507.62315 0 284300 -507.62317 -507.62317 1.3524696 -0.23156359 -0.68153507 4.9705075 -507.62317 0 284400 -507.62317 -507.62317 -3.8078427 -2.5835328 -4.9673569 -3.8726384 -507.62317 0 284500 -507.62317 -507.62317 0.40413359 -1.7293561 1.5126891 1.4290678 -507.62317 0 284600 -507.62317 -507.62317 0.0069378386 0.0016168608 0.015564554 0.0036321007 -507.62317 0 284700 -507.62317 -507.62317 -0.0015957773 -0.0029101457 -0.0016042483 -0.0002729379 -507.62317 0 284800 -507.62317 -507.62317 0.00050446203 0.0012206034 0.00079177288 -0.00049899022 -507.62317 0 284900 -507.62317 -507.62317 -2.1836673e-09 -5.9394848e-08 -3.117477e-09 5.5961323e-08 -507.62317 0 284987 -507.62317 -507.62317 -3.5973589e-09 -4.8090476e-09 8.3859308e-11 -6.0668883e-09 -507.62317 0 Loop time of 0.981666 on 1 procs for 861 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 = -507.619938286 -507.623168343 -507.623168343 Force two-norm initial, final = 0.799247 8.87525e-12 Force max component initial, final = 0.649544 4.79075e-12 Final line search alpha, max atom move = 1 4.79075e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84411 | 0.84411 | 0.84411 | 0.0 | 85.99 Neigh | 0.022227 | 0.022227 | 0.022227 | 0.0 | 2.26 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 2.84 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.08629 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284987 -507.51665 -507.51665 99.229541 -516.0814 -87.365191 901.13522 -507.51665 0 285000 -507.5201 -507.5201 80.226742 188.86714 252.80144 -200.98835 -507.5201 0 285100 -507.52073 -507.52073 -8.3413722 -5.7528689 1.1504814 -20.421729 -507.52073 0 285200 -507.52073 -507.52073 -1.112423 -1.8655455 -0.21652662 -1.2551967 -507.52073 0 285300 -507.52073 -507.52073 0.14787557 0.4871854 0.083387048 -0.12694574 -507.52073 0 285400 -507.52073 -507.52073 -0.059283462 -0.22605634 -0.39551335 0.4437193 -507.52073 0 285500 -507.52073 -507.52073 0.12199668 0.12732575 0.15639409 0.082270195 -507.52073 0 285600 -507.52073 -507.52073 -0.013700728 0.012374199 -0.028996502 -0.02447988 -507.52073 0 285700 -507.52073 -507.52073 -0.032100911 -0.04471266 0.0032215454 -0.054811619 -507.52073 0 285800 -507.52073 -507.52073 6.933288e-07 2.0282463e-05 1.1480986e-05 -2.9683463e-05 -507.52073 0 285900 -507.52073 -507.52073 2.9488501e-09 1.7758643e-08 -4.0051854e-08 3.1139761e-08 -507.52073 0 286000 -507.52073 -507.52073 -2.3824072e-10 2.4506916e-09 4.4091353e-10 -3.6063273e-09 -507.52073 0 286025 -507.52073 -507.52073 1.0797789e-09 2.3382651e-09 4.6094517e-09 -3.7083801e-09 -507.52073 0 Loop time of 1.27175 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.516647398 -507.520734355 -507.520734355 Force two-norm initial, final = 0.864396 6.30005e-12 Force max component initial, final = 0.711843 3.64192e-12 Final line search alpha, max atom move = 1 3.64192e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 82.62 Neigh | 0.072753 | 0.072753 | 0.072753 | 0.0 | 5.72 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 2.97 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.09 Other | | 0.1091 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286025 -507.42335 -507.42335 3.8127981 -598.48767 -128.86221 738.78828 -507.42335 0 286100 -507.42629 -507.42629 -44.286663 -42.499399 -35.423801 -54.93679 -507.42629 0 286200 -507.42635 -507.42635 -10.163008 -15.653552 -9.4321905 -5.4032798 -507.42635 0 286300 -507.42636 -507.42636 -3.8753035 -3.916574 -7.0453135 -0.66402321 -507.42636 0 286400 -507.42636 -507.42636 -0.91068168 -1.6897075 0.93846676 -1.9808043 -507.42636 0 286500 -507.42636 -507.42636 0.74496759 1.5823943 0.023480902 0.62902756 -507.42636 0 286600 -507.42636 -507.42636 0.14802859 -0.43441038 0.23136093 0.64713523 -507.42636 0 286700 -507.42636 -507.42636 -0.031748787 0.053008222 0.20626113 -0.35451571 -507.42636 0 286800 -507.42636 -507.42636 0.080771253 -0.11361206 0.47466959 -0.11874377 -507.42636 0 286899 -507.42636 -507.42636 -0.0012051805 0.020299888 -0.029504357 0.0055889269 -507.42636 0 Loop time of 1.07491 on 1 procs for 874 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 = -507.423348493 -507.426359584 -507.426359584 Force two-norm initial, final = 0.792835 2.91202e-05 Force max component initial, final = 0.583771 2.33165e-05 Final line search alpha, max atom move = 1 2.33165e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86333 | 0.86333 | 0.86333 | 0.0 | 80.32 Neigh | 0.085641 | 0.085641 | 0.085641 | 0.0 | 7.97 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 3.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.08822 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 167 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 : 286899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286899 -507.33911 -507.33911 -63.489287 -597.18233 -162.51535 569.22982 -507.33911 0 286900 -507.33925 -507.33925 86.211296 70.000739 141.43414 47.199008 -507.33925 0 287000 -507.34109 -507.34109 0.48751676 0.79624641 0.094534805 0.57176906 -507.34109 0 287100 -507.3411 -507.3411 -0.82565282 -1.1457905 -2.8781937 1.5470258 -507.3411 0 287200 -507.3411 -507.3411 -0.63596273 0.26852163 -0.61531649 -1.5610933 -507.3411 0 287300 -507.3411 -507.3411 0.20647312 0.061504403 0.24016554 0.31774942 -507.3411 0 287400 -507.3411 -507.3411 0.015295794 0.022983356 0.0064877241 0.016416301 -507.3411 0 287500 -507.3411 -507.3411 0.00016430156 -0.001154512 9.4533343e-05 0.0015528834 -507.3411 0 287600 -507.3411 -507.3411 2.1743875e-05 2.9398747e-06 9.6233711e-06 5.2668379e-05 -507.3411 0 287700 -507.3411 -507.3411 5.5762025e-08 -2.9461101e-08 8.7447746e-08 1.0929943e-07 -507.3411 0 287722 -507.3411 -507.3411 3.0224515e-08 -6.4083206e-09 3.8161616e-08 5.8920249e-08 -507.3411 0 Loop time of 0.879011 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.339112435 -507.341097914 -507.341097914 Force two-norm initial, final = 0.691801 5.58686e-11 Force max component initial, final = 0.471979 4.6562e-11 Final line search alpha, max atom move = 1 4.6562e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75806 | 0.75806 | 0.75806 | 0.0 | 86.24 Neigh | 0.019152 | 0.019152 | 0.019152 | 0.0 | 2.18 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.07576 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287722 -507.26627 -507.26627 -79.058831 -506.1533 -174.45689 443.4337 -507.26627 0 287800 -507.26753 -507.26753 -3.1365017 -0.84642122 -2.8935613 -5.6695224 -507.26753 0 287900 -507.26755 -507.26755 0.54345554 -1.7552393 1.7157059 1.6699 -507.26755 0 288000 -507.26755 -507.26755 0.023616727 0.016068416 0.041808781 0.012972985 -507.26755 0 288100 -507.26755 -507.26755 1.7556788e-05 4.6158351e-05 -0.00091498888 0.00092150089 -507.26755 0 288200 -507.26755 -507.26755 5.2087807e-08 -2.2779424e-07 2.1988472e-07 1.6417294e-07 -507.26755 0 288263 -507.26755 -507.26755 -4.7483908e-09 -4.8884075e-09 -3.2860223e-10 -9.0281626e-09 -507.26755 0 Loop time of 0.565676 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.266271749 -507.267546715 -507.267546715 Force two-norm initial, final = 0.571032 8.90461e-12 Force max component initial, final = 0.400093 7.13571e-12 Final line search alpha, max atom move = 1 7.13571e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47986 | 0.47986 | 0.47986 | 0.0 | 84.83 Neigh | 0.022213 | 0.022213 | 0.022213 | 0.0 | 3.93 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.0467 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288263 -507.20806 -507.20806 -48.256822 -341.83329 -158.13521 355.19804 -507.20806 0 288300 -507.20881 -507.20881 25.885215 3.1809025 38.348015 36.126728 -507.20881 0 288400 -507.20885 -507.20885 -0.8708758 4.0312393 -1.3233062 -5.3205605 -507.20885 0 288500 -507.20885 -507.20885 -0.39118864 0.79882169 1.8821447 -3.8545323 -507.20885 0 288600 -507.20885 -507.20885 0.6947579 0.232215 1.4633051 0.38875359 -507.20885 0 288700 -507.20885 -507.20885 -0.0080883063 -0.014860285 0.015262498 -0.024667132 -507.20885 0 288800 -507.20885 -507.20885 -0.0024062277 -0.00081164292 -0.0030716282 -0.003335412 -507.20885 0 288900 -507.20885 -507.20885 -9.8405325e-06 -6.694749e-07 -1.2544088e-05 -1.6308035e-05 -507.20885 0 289000 -507.20885 -507.20885 -2.5308282e-08 -5.1557396e-07 7.1713153e-07 -2.7748242e-07 -507.20885 0 289007 -507.20885 -507.20885 -3.7903418e-07 1.0230361e-06 -6.9081139e-07 -1.4693272e-06 -507.20885 0 Loop time of 0.8022 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.208062287 -507.208852784 -507.208852784 Force two-norm initial, final = 0.426895 1.52727e-09 Force max component initial, final = 0.2808 1.16151e-09 Final line search alpha, max atom move = 1 1.16151e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 85.17 Neigh | 0.027111 | 0.027111 | 0.027111 | 0.0 | 3.38 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 2.88 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06776 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289007 -507.1671 -507.1671 2.6203672 -153.09337 -120.45489 281.40936 -507.1671 0 289100 -507.16753 -507.16753 0.24603143 0.21296034 0.2950053 0.23012864 -507.16753 0 289200 -507.16753 -507.16753 0.87245111 1.1017533 1.1425511 0.37304901 -507.16753 0 289300 -507.16753 -507.16753 0.12331643 0.14443015 0.18914913 0.036370008 -507.16753 0 289400 -507.16753 -507.16753 0.00070501521 0.010134087 -0.017046843 0.0090278022 -507.16753 0 289500 -507.16753 -507.16753 0.00039392349 0.0014226188 0.00049947769 -0.00074032606 -507.16753 0 289600 -507.16753 -507.16753 7.8159455e-06 6.381723e-06 -5.1221289e-06 2.2188242e-05 -507.16753 0 289700 -507.16753 -507.16753 -3.0894229e-09 -9.7573874e-08 -4.6760443e-08 1.3506605e-07 -507.16753 0 289714 -507.16753 -507.16753 -3.0483495e-10 -7.3045414e-09 -6.6387166e-10 7.0539082e-09 -507.16753 0 Loop time of 1.01033 on 1 procs for 707 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 = -507.167095461 -507.167533285 -507.167533285 Force two-norm initial, final = 0.284446 1.45164e-11 Force max component initial, final = 0.222491 5.77591e-12 Final line search alpha, max atom move = 1 5.77591e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87717 | 0.87717 | 0.87717 | 0.0 | 86.82 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 1.22 Comm | 0.024506 | 0.024506 | 0.024506 | 0.0 | 2.43 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.09545 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289714 -507.14431 -507.14431 30.624083 -27.455447 -70.269656 189.59735 -507.14431 0 289800 -507.14447 -507.14447 1.8879873 2.4413186 1.7249598 1.4976835 -507.14447 0 289900 -507.14447 -507.14447 -0.29991132 -0.1027599 -0.64132412 -0.15564994 -507.14447 0 290000 -507.14447 -507.14447 -0.037135225 0.006171552 -0.10848378 -0.0090934428 -507.14447 0 290100 -507.14447 -507.14447 0.008097933 -0.030265896 -0.061288858 0.11584855 -507.14447 0 290200 -507.14447 -507.14447 4.6053439e-05 0.0012098426 -0.00045324092 -0.0006184414 -507.14447 0 290300 -507.14447 -507.14447 2.2705748e-07 4.1865376e-07 3.0390133e-07 -4.1382658e-08 -507.14447 0 290400 -507.14447 -507.14447 1.8585514e-08 3.0814367e-08 1.0468393e-08 1.4473782e-08 -507.14447 0 290423 -507.14447 -507.14447 1.1873606e-09 1.2029904e-09 2.8834004e-09 -5.2430896e-10 -507.14447 0 Loop time of 0.827502 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.144307076 -507.144467988 -507.144467988 Force two-norm initial, final = 0.168853 3.18781e-12 Force max component initial, final = 0.149918 2.28018e-12 Final line search alpha, max atom move = 1 2.28018e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 86.15 Neigh | 0.016093 | 0.016093 | 0.016093 | 0.0 | 1.94 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 2.82 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.10 Other | | 0.07427 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290423 -507.13895 -507.13895 35.576696 43.507141 -14.649843 77.872789 -507.13895 0 290500 -507.13896 -507.13896 3.752136 1.8279153 4.8451152 4.5833774 -507.13896 0 290600 -507.13896 -507.13896 -0.80409339 -0.17881567 -1.4321857 -0.80127882 -507.13896 0 290700 -507.13896 -507.13896 0.61774789 1.033308 0.097320057 0.72261558 -507.13896 0 290800 -507.13896 -507.13896 -0.22406565 -0.17642531 -0.4033064 -0.092465252 -507.13896 0 290900 -507.13896 -507.13896 6.4704944e-05 -0.00025121915 1.2779091e-05 0.00043255489 -507.13896 0 291000 -507.13896 -507.13896 2.6602136e-07 1.563701e-07 5.9382541e-07 4.7868577e-08 -507.13896 0 291100 -507.13896 -507.13896 -1.9140793e-08 3.754783e-08 -9.2545802e-08 -2.4244063e-09 -507.13896 0 291154 -507.13896 -507.13896 -5.685757e-09 -9.8047921e-09 -3.2419448e-09 -4.010534e-09 -507.13896 0 Loop time of 0.801741 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.138946725 -507.138963512 -507.138963512 Force two-norm initial, final = 0.0726813 1.06705e-11 Force max component initial, final = 0.0615811 7.7537e-12 Final line search alpha, max atom move = 1 7.7537e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70096 | 0.70096 | 0.70096 | 0.0 | 87.43 Neigh | 0.0055115 | 0.0055115 | 0.0055115 | 0.0 | 0.69 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 2.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.07183 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 291154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291154 -507.15151 -507.15151 34.444779 110.60634 39.669165 -46.941164 -507.15151 0 291200 -507.15157 -507.15157 -7.9628143 -10.005165 -15.610672 1.7273936 -507.15157 0 291300 -507.15157 -507.15157 2.3808345 3.36264 3.5402079 0.23965567 -507.15157 0 291400 -507.15157 -507.15157 -0.963988 -1.4806621 -1.0629008 -0.3484011 -507.15157 0 291500 -507.15157 -507.15157 0.497445 0.56578475 0.80892615 0.11762411 -507.15157 0 291600 -507.15157 -507.15157 -0.0012879593 -0.00091017115 -0.004497378 0.0015436713 -507.15157 0 291700 -507.15157 -507.15157 -0.00021684096 -0.0001930838 -0.00026507309 -0.00019236599 -507.15157 0 291800 -507.15157 -507.15157 -3.0721058e-09 -6.3212918e-08 -4.6515708e-09 5.8648171e-08 -507.15157 0 291900 -507.15157 -507.15157 -7.583169e-08 -5.5068772e-08 -1.215878e-07 -5.08385e-08 -507.15157 0 291932 -507.15157 -507.15157 1.697197e-09 -8.5103981e-09 4.3623213e-09 9.2396678e-09 -507.15157 0 Loop time of 0.767634 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.151509595 -507.151569517 -507.151569517 Force two-norm initial, final = 0.106595 1.27923e-11 Force max component initial, final = 0.0874704 7.30707e-12 Final line search alpha, max atom move = 1 7.30707e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67285 | 0.67285 | 0.67285 | 0.0 | 87.65 Neigh | 0.0074804 | 0.0074804 | 0.0074804 | 0.0 | 0.97 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.77 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.10 Other | | 0.06511 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 291932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291932 -507.18404 -507.18404 33.729281 196.85223 85.815641 -181.48003 -507.18404 0 292000 -507.18434 -507.18434 2.8329049 -1.69103 3.4886216 6.7011232 -507.18434 0 292100 -507.18434 -507.18434 -0.092933201 0.80003485 -0.36943005 -0.70940441 -507.18434 0 292200 -507.18434 -507.18434 -0.36170832 -0.39972214 -0.42157844 -0.26382437 -507.18434 0 292300 -507.18434 -507.18434 0.045440646 0.059062899 0.052355296 0.024903744 -507.18434 0 292400 -507.18434 -507.18434 6.9926153e-06 7.2346746e-06 6.8940445e-06 6.8491268e-06 -507.18434 0 292500 -507.18434 -507.18434 7.3973467e-08 -4.6188487e-09 6.0583578e-08 1.6595567e-07 -507.18434 0 292600 -507.18434 -507.18434 -1.0831015e-08 -1.6744222e-08 -1.2050919e-08 -3.6979033e-09 -507.18434 0 292606 -507.18434 -507.18434 9.8090463e-09 8.6194806e-09 7.8516932e-09 1.2955965e-08 -507.18434 0 Loop time of 0.765209 on 1 procs for 674 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 = -507.184035381 -507.184341973 -507.184341973 Force two-norm initial, final = 0.235011 1.44126e-11 Force max component initial, final = 0.155673 1.02459e-11 Final line search alpha, max atom move = 1 1.02459e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 85.72 Neigh | 0.02023 | 0.02023 | 0.02023 | 0.0 | 2.64 Comm | 0.028397 | 0.028397 | 0.028397 | 0.0 | 3.71 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.05983 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292606 -507.2371 -507.2371 54.149834 346.45481 118.55954 -302.56485 -507.2371 0 292700 -507.2378 -507.2378 -5.0854343 -12.547409 1.6597412 -4.3686354 -507.2378 0 292800 -507.2378 -507.2378 0.74042613 3.9910126 -2.3834431 0.61370885 -507.2378 0 292900 -507.23781 -507.23781 0.13546999 0.14963329 -0.89281701 1.1495937 -507.23781 0 293000 -507.23781 -507.23781 0.25579617 -0.23422074 -0.10004038 1.1016496 -507.23781 0 293100 -507.23781 -507.23781 0.00084442994 0.0025620912 -0.00045879043 0.00042998902 -507.23781 0 293200 -507.23781 -507.23781 -0.00019939852 -0.00014932318 -0.00017812549 -0.0002707469 -507.23781 0 293300 -507.23781 -507.23781 3.7184088e-06 -3.8886855e-05 3.7162212e-05 1.2879869e-05 -507.23781 0 293400 -507.23781 -507.23781 5.0512599e-08 6.7084483e-08 5.3443667e-08 3.1009647e-08 -507.23781 0 293500 -507.23781 -507.23781 -1.3278796e-08 -1.2894793e-08 -1.94282e-08 -7.5133932e-09 -507.23781 0 293502 -507.23781 -507.23781 -1.009192e-10 -6.0720458e-11 6.0328936e-10 -8.4532649e-10 -507.23781 0 Loop time of 1.15426 on 1 procs for 896 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 = -507.237102643 -507.237805238 -507.237805238 Force two-norm initial, final = 0.391817 1.79585e-12 Force max component initial, final = 0.27396 6.68473e-13 Final line search alpha, max atom move = 1 6.68473e-13 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96796 | 0.96796 | 0.96796 | 0.0 | 83.86 Neigh | 0.037242 | 0.037242 | 0.037242 | 0.0 | 3.23 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 3.75 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.08 Other | | 0.1047 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293502 -507.30912 -507.30912 66.849296 489.09156 132.36031 -420.90398 -507.30912 0 293600 -507.31035 -507.31035 -2.4958716 -4.8415456 3.1440533 -5.7901225 -507.31035 0 293700 -507.31036 -507.31036 0.43230907 -2.0717519 -0.9211281 4.2898072 -507.31036 0 293800 -507.31036 -507.31036 0.67074555 0.57191196 1.0927245 0.34760015 -507.31036 0 293900 -507.31036 -507.31036 0.00085166388 -0.017612336 -0.0059944584 0.026161787 -507.31036 0 294000 -507.31036 -507.31036 -3.2229125e-05 -0.00010159558 1.4666012e-05 -9.7578046e-06 -507.31036 0 294100 -507.31036 -507.31036 -3.8212973e-07 -6.3677239e-07 -1.2228671e-07 -3.8733008e-07 -507.31036 0 294200 -507.31036 -507.31036 2.3976078e-08 5.8884617e-08 1.8743047e-09 1.1169313e-08 -507.31036 0 294289 -507.31036 -507.31036 9.3162869e-10 7.4776415e-09 -2.9981501e-09 -1.6846053e-09 -507.31036 0 Loop time of 0.953315 on 1 procs for 787 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 = -507.309120832 -507.31035981 -507.31035981 Force two-norm initial, final = 0.540811 8.96385e-12 Force max component initial, final = 0.386706 5.91071e-12 Final line search alpha, max atom move = 1 5.91071e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79277 | 0.79277 | 0.79277 | 0.0 | 83.16 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 2.65 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 4.27 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.0937 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294289 -507.39723 -507.39723 48.578485 576.12946 123.37771 -553.77172 -507.39723 0 294300 -507.39886 -507.39886 -17.156251 -119.56783 -150.77391 218.87299 -507.39886 0 294400 -507.39919 -507.39919 5.0235885 9.7191292 6.3250753 -0.97343907 -507.39919 0 294500 -507.3992 -507.3992 3.6307398 5.4477783 3.315696 2.1287452 -507.3992 0 294600 -507.3992 -507.3992 -0.0038106665 0.047583389 0.0094375157 -0.068452904 -507.3992 0 294700 -507.3992 -507.3992 -0.00015078791 -0.00027341845 -0.000227269 4.8323719e-05 -507.3992 0 294800 -507.3992 -507.3992 -1.7306678e-08 -3.6920794e-08 1.7275847e-07 -1.877577e-07 -507.3992 0 294836 -507.3992 -507.3992 5.8331114e-09 2.4566982e-08 -5.4737823e-09 -1.5938654e-09 -507.3992 0 Loop time of 0.671127 on 1 procs for 547 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 = -507.397234942 -507.39920034 -507.39920034 Force two-norm initial, final = 0.6644 2.10511e-11 Force max component initial, final = 0.455459 1.94148e-11 Final line search alpha, max atom move = 1 1.94148e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55456 | 0.55456 | 0.55456 | 0.0 | 82.63 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 3.89 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 3.61 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.06556 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294836 -507.49865 -507.49865 -7.0488427 592.08091 102.92146 -716.1489 -507.49865 0 294900 -507.50153 -507.50153 6.4446009 -1.5064341 7.4774025 13.362834 -507.50153 0 295000 -507.50162 -507.50162 1.4244978 0.034526323 0.50543487 3.7335321 -507.50162 0 295100 -507.50162 -507.50162 -4.0548393 -4.1392211 -3.6848645 -4.3404324 -507.50162 0 295200 -507.50162 -507.50162 -0.0046804345 -0.038980445 0.0046691285 0.020270013 -507.50162 0 295300 -507.50162 -507.50162 -0.020425546 -0.0095239874 -0.018331714 -0.033420936 -507.50162 0 295400 -507.50162 -507.50162 6.8823873e-06 -1.8762876e-05 8.0534907e-05 -4.1124869e-05 -507.50162 0 295500 -507.50162 -507.50162 3.4561696e-06 -4.2816026e-06 7.2031256e-06 7.4469858e-06 -507.50162 0 295600 -507.50162 -507.50162 -1.8110432e-09 -9.3043721e-09 6.5327994e-09 -2.661557e-09 -507.50162 0 295700 -507.50162 -507.50162 -4.6786083e-10 -1.7811024e-09 3.9413594e-10 -1.6616033e-11 -507.50162 0 Loop time of 0.986733 on 1 procs for 864 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 = -507.498649463 -507.501622551 -507.501622551 Force two-norm initial, final = 0.770446 2.27276e-12 Force max component initial, final = 0.56605 1.40721e-12 Final line search alpha, max atom move = 1 1.40721e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 82.52 Neigh | 0.047515 | 0.047515 | 0.047515 | 0.0 | 4.82 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 3.98 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.08465 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295700 -507.61236 -507.61236 -111.97845 514.24368 73.841467 -924.02051 -507.61236 0 295800 -507.61653 -507.61653 28.229898 48.875234 45.554264 -9.7398029 -507.61653 0 295900 -507.61666 -507.61666 14.137401 19.974394 19.507161 2.9306471 -507.61666 0 296000 -507.61667 -507.61667 0.57417296 3.9486135 5.7736765 -7.9997711 -507.61667 0 296100 -507.61667 -507.61667 1.2163545 -0.8717153 0.41437882 4.1064 -507.61667 0 296200 -507.61667 -507.61667 0.1683853 0.63217618 -0.14453105 0.017510761 -507.61667 0 296300 -507.61667 -507.61667 -0.27954504 -0.043349392 -0.57110155 -0.22418417 -507.61667 0 296400 -507.61667 -507.61667 -0.019131342 -0.086614456 -0.093095352 0.12231578 -507.61667 0 296500 -507.61667 -507.61667 -0.0013172766 -5.6583915e-05 -0.00041198306 -0.003483263 -507.61667 0 296533 -507.61667 -507.61667 5.6882814e-05 0.00023512525 -2.5584159e-05 -3.8892653e-05 -507.61667 0 Loop time of 1.03871 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.612356069 -507.616670893 -507.616670893 Force two-norm initial, final = 0.876131 2.00293e-07 Force max component initial, final = 0.730177 1.85708e-07 Final line search alpha, max atom move = 1 1.85708e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73069 | 0.73069 | 0.73069 | 0.0 | 70.35 Neigh | 0.19599 | 0.19599 | 0.19599 | 0.0 | 18.87 Comm | 0.037209 | 0.037209 | 0.037209 | 0.0 | 3.58 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.07385 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 412 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296533 -507.73705 -507.73705 -134.97644 478.71161 75.890638 -959.53157 -507.73705 0 296600 -507.74083 -507.74083 -68.038979 -79.676553 -64.778164 -59.66222 -507.74083 0 296700 -507.74097 -507.74097 2.6732195 2.8201324 2.7948836 2.4046426 -507.74097 0 296800 -507.74097 -507.74097 0.73718249 0.053104372 2.5293992 -0.37095606 -507.74097 0 296900 -507.74097 -507.74097 -0.017728181 -0.0036792155 -0.037321959 -0.012183368 -507.74097 0 297000 -507.74097 -507.74097 -0.012855508 0.009919979 -0.040409754 -0.0080767491 -507.74097 0 297100 -507.74097 -507.74097 -0.0019580458 -0.013812042 -0.015634371 0.023572275 -507.74097 0 297200 -507.74097 -507.74097 -0.0017552062 0.00077556349 0.00055279858 -0.0065939807 -507.74097 0 297300 -507.74097 -507.74097 -1.7485153e-06 -0.00011672128 7.3512118e-06 0.00010412452 -507.74097 0 297400 -507.74097 -507.74097 9.5796256e-09 -5.6537862e-08 1.5118805e-08 7.0157934e-08 -507.74097 0 297489 -507.74097 -507.74097 -3.1710808e-09 -4.1162908e-09 -4.1615286e-09 -1.235423e-09 -507.74097 0 Loop time of 1.01131 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.737053879 -507.74097003 -507.74097003 Force two-norm initial, final = 0.885746 5.31744e-12 Force max component initial, final = 0.757991 3.28675e-12 Final line search alpha, max atom move = 1 3.28675e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85731 | 0.85731 | 0.85731 | 0.0 | 84.77 Neigh | 0.037064 | 0.037064 | 0.037064 | 0.0 | 3.66 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.10 Other | | 0.08635 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297489 -507.86094 -507.86094 -67.453615 486.14231 115.37338 -803.87653 -507.86094 0 297500 -507.86285 -507.86285 229.45695 232.75499 510.85407 -55.238219 -507.86285 0 297600 -507.8634 -507.8634 10.74057 18.440685 32.050519 -18.269495 -507.8634 0 297700 -507.86345 -507.86345 -5.9562654 0.91789281 -3.3645946 -15.422094 -507.86345 0 297800 -507.86345 -507.86345 -0.3281492 -4.6747705 -1.9737802 5.6641031 -507.86345 0 297900 -507.86346 -507.86346 -0.078267529 0.31590035 -0.3740106 -0.17669234 -507.86346 0 298000 -507.86346 -507.86346 0.0034520449 -0.034605912 0.013858129 0.031103918 -507.86346 0 298100 -507.86346 -507.86346 0.00037036945 0.0010727597 -0.00020812401 0.00024647265 -507.86346 0 298200 -507.86346 -507.86346 5.4700033e-05 0.00016169472 -5.1058139e-05 5.3463513e-05 -507.86346 0 298300 -507.86346 -507.86346 -4.9457901e-09 -2.494936e-08 -5.0177186e-08 6.0289175e-08 -507.86346 0 298361 -507.86346 -507.86346 1.1279661e-09 1.3569465e-09 4.5514929e-09 -2.5245413e-09 -507.86346 0 Loop time of 0.996787 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.860936712 -507.863455903 -507.863455903 Force two-norm initial, final = 0.775658 5.81096e-12 Force max component initial, final = 0.634861 3.5941e-12 Final line search alpha, max atom move = 1 3.5941e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76513 | 0.76513 | 0.76513 | 0.0 | 76.76 Neigh | 0.12093 | 0.12093 | 0.12093 | 0.0 | 12.13 Comm | 0.03277 | 0.03277 | 0.03277 | 0.0 | 3.29 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.0769 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 269 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298361 -507.97343 -507.97343 -77.189513 387.79153 141.14786 -760.50792 -507.97343 0 298400 -507.97543 -507.97543 -53.7924 -113.16612 -57.793254 9.582172 -507.97543 0 298500 -507.97562 -507.97562 1.0611274 2.3317094 -9.4236757 10.275349 -507.97562 0 298600 -507.97563 -507.97563 -4.0593133 -3.7222803 -3.1575323 -5.2981273 -507.97563 0 298700 -507.97563 -507.97563 1.0323292 0.14740731 3.2327844 -0.28320419 -507.97563 0 298800 -507.97563 -507.97563 0.47977731 1.3511609 -0.068580435 0.15675148 -507.97563 0 298900 -507.97563 -507.97563 0.015731057 -0.012219255 0.055749422 0.0036630042 -507.97563 0 299000 -507.97563 -507.97563 -0.029372151 -0.026831495 -0.012168209 -0.049116748 -507.97563 0 299100 -507.97563 -507.97563 0.0010337605 0.010982661 0.011264768 -0.019146147 -507.97563 0 299200 -507.97563 -507.97563 1.6101941e-07 2.8865217e-06 2.440649e-06 -4.8441125e-06 -507.97563 0 299227 -507.97563 -507.97563 -9.6718502e-09 -1.6018214e-08 7.9884597e-10 -1.3796182e-08 -507.97563 0 Loop time of 0.907762 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.973430061 -507.975626108 -507.975626108 Force two-norm initial, final = 0.709652 4.57583e-11 Force max component initial, final = 0.600519 1.26445e-11 Final line search alpha, max atom move = 1 1.26445e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 82.73 Neigh | 0.054538 | 0.054538 | 0.054538 | 0.0 | 6.01 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 3.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.07388 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299227 -508.07189 -508.07189 -148.09662 200.50036 155.59497 -800.38519 -508.07189 0 299300 -508.07422 -508.07422 3.4918495 -32.967009 -14.246145 57.688702 -508.07422 0 299400 -508.07428 -508.07428 -1.3214518 -1.2290355 -2.1548113 -0.58050847 -508.07428 0 299500 -508.07428 -508.07428 -0.050196145 -0.083916618 -0.15108172 0.0844099 -508.07428 0 299600 -508.07428 -508.07428 -0.0081430226 -0.023750492 -0.0015083392 0.00082976381 -508.07428 0 299700 -508.07428 -508.07428 -2.1810287e-06 -8.7582085e-06 5.1440878e-06 -2.9289655e-06 -508.07428 0 299800 -508.07428 -508.07428 -1.6775884e-08 7.7018516e-08 -7.3812632e-08 -5.3533535e-08 -508.07428 0 299881 -508.07428 -508.07428 2.1401615e-09 7.9243784e-09 -6.2776848e-09 4.7737908e-09 -508.07428 0 Loop time of 0.701506 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.071887034 -508.0742825 -508.0742825 Force two-norm initial, final = 0.691164 9.57864e-12 Force max component initial, final = 0.63192 6.25463e-12 Final line search alpha, max atom move = 1 6.25463e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58839 | 0.58839 | 0.58839 | 0.0 | 83.88 Neigh | 0.032722 | 0.032722 | 0.032722 | 0.0 | 4.66 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 2.94 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.05899 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 64 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 : 299881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299881 -508.15606 -508.15606 -242.51288 -68.28359 152.47309 -811.72813 -508.15606 0 299900 -508.15813 -508.15813 47.684563 -157.11806 133.55227 166.61948 -508.15813 0 300000 -508.15847 -508.15847 9.5256498 14.819592 3.4855867 10.27177 -508.15847 0 300100 -508.15847 -508.15847 2.1397896 2.9183441 1.8252475 1.6757772 -508.15847 0 300200 -508.15847 -508.15847 0.85731729 0.35776723 2.3135701 -0.099385515 -508.15847 0 300300 -508.15847 -508.15847 -0.094484357 -0.11047088 0.045416926 -0.21839912 -508.15847 0 300389 -508.15847 -508.15847 5.3858481e-05 6.7762042e-05 9.9171135e-05 -5.3577322e-06 -508.15847 0 Loop time of 0.532854 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.156058141 -508.158472608 -508.158472608 Force two-norm initial, final = 0.682008 3.47064e-07 Force max component initial, final = 0.64076 8.33152e-08 Final line search alpha, max atom move = 1 8.33152e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44201 | 0.44201 | 0.44201 | 0.0 | 82.95 Neigh | 0.030458 | 0.030458 | 0.030458 | 0.0 | 5.72 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.01 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.0438 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300389 -508.22456 -508.22456 -289.73725 -332.27732 156.53378 -693.4682 -508.22456 0 300400 -508.22594 -508.22594 0.8754738 -13.867006 -8.7143043 25.207732 -508.22594 0 300500 -508.22624 -508.22624 -23.919458 -37.888199 -41.094746 7.2245697 -508.22624 0 300600 -508.22626 -508.22626 7.4183432 3.8375574 4.2219768 14.195495 -508.22626 0 300700 -508.22626 -508.22626 -2.6132395 -1.0824468 -1.1316397 -5.625632 -508.22626 0 300800 -508.22626 -508.22626 -0.035268271 -0.49598477 -0.6041328 0.99431275 -508.22626 0 300900 -508.22626 -508.22626 0.010538764 -0.00011503148 -0.0065447118 0.038276034 -508.22626 0 301000 -508.22626 -508.22626 -0.0015878556 -0.0019595594 -0.00028264621 -0.0025213613 -508.22626 0 301100 -508.22626 -508.22626 -1.694298e-06 -1.7160676e-06 -1.7504885e-06 -1.6163379e-06 -508.22626 0 301200 -508.22626 -508.22626 1.8933869e-07 2.1435067e-07 2.8000948e-07 7.3655919e-08 -508.22626 0 301276 -508.22626 -508.22626 3.9359701e-09 5.2981911e-09 -7.5997782e-09 1.4109497e-08 -508.22626 0 Loop time of 0.980162 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224563785 -508.226262077 -508.226262077 Force two-norm initial, final = 0.639898 1.38841e-11 Force max component initial, final = 0.547283 1.11353e-11 Final line search alpha, max atom move = 1 1.11353e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77141 | 0.77141 | 0.77141 | 0.0 | 78.70 Neigh | 0.099538 | 0.099538 | 0.099538 | 0.0 | 10.16 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 3.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.07673 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 207 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 : 301276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301276 -508.27267 -508.27267 -226.96565 -506.55233 213.95821 -388.30283 -508.27267 0 301300 -508.27317 -508.27317 -3.6083196 -7.3868851 -7.0057696 3.567696 -508.27317 0 301400 -508.27322 -508.27322 -0.31589393 -0.13079372 -0.56397649 -0.2529116 -508.27322 0 301500 -508.27322 -508.27322 0.25002184 0.27244776 0.20335721 0.27426054 -508.27322 0 301600 -508.27322 -508.27322 -0.0021043457 -0.0011115163 -0.0023120607 -0.00288946 -508.27322 0 301700 -508.27322 -508.27322 -9.8292629e-07 -4.5398317e-06 8.3237962e-07 7.5867317e-07 -508.27322 0 301762 -508.27322 -508.27322 -1.9619912e-08 1.1839154e-08 -1.9458094e-08 -5.1240795e-08 -508.27322 0 Loop time of 0.497011 on 1 procs for 486 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 = -508.272673501 -508.273220833 -508.273220833 Force two-norm initial, final = 0.538483 4.53117e-11 Force max component initial, final = 0.399679 4.04283e-11 Final line search alpha, max atom move = 1 4.04283e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42271 | 0.42271 | 0.42271 | 0.0 | 85.05 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.51 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.89 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04193 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301762 -508.29488 -508.29488 -89.987743 -564.60406 297.1371 -2.4962738 -508.29488 0 301800 -508.295 -508.295 -1.9086942 -1.8036157 -2.2713851 -1.6510819 -508.295 0 301900 -508.295 -508.295 1.3279362 2.3325321 3.5375855 -1.8863091 -508.295 0 302000 -508.295 -508.295 -0.004864273 0.0022945691 -0.01073234 -0.0061550482 -508.295 0 302100 -508.295 -508.295 -7.5929967e-05 -0.0002492186 -0.00033683883 0.00035826753 -508.295 0 302200 -508.295 -508.295 1.9676065e-08 3.0420667e-07 -3.3341579e-08 -2.118369e-07 -508.295 0 302300 -508.295 -508.295 -5.7927865e-09 -7.65943e-09 -8.1837704e-09 -1.5351591e-09 -508.295 0 302391 -508.295 -508.295 -1.4337783e-10 -1.5827383e-09 1.0058023e-09 1.4680252e-10 -508.295 0 Loop time of 0.607747 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.294883714 -508.295002552 -508.295002552 Force two-norm initial, final = 0.504051 1.8716e-12 Force max component initial, final = 0.445415 1.24888e-12 Final line search alpha, max atom move = 1 1.24888e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53201 | 0.53201 | 0.53201 | 0.0 | 87.54 Neigh | 0.004813 | 0.004813 | 0.004813 | 0.0 | 0.79 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 2.81 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05312 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 302391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302391 -508.29001 -508.29001 28.783477 -549.03837 350.77288 284.61591 -508.29001 0 302400 -508.29033 -508.29033 -86.996314 -118.86195 8.3860384 -150.51303 -508.29033 0 302500 -508.29038 -508.29038 6.3427713 4.7207678 7.456682 6.850864 -508.29038 0 302600 -508.29038 -508.29038 -0.0084058058 -0.0018872039 -0.0032187571 -0.020111456 -508.29038 0 302700 -508.29038 -508.29038 -9.8342554e-05 -0.00068860141 6.6157216e-05 0.00032741653 -508.29038 0 302800 -508.29038 -508.29038 2.4862161e-06 4.583721e-06 4.6092416e-06 -1.7343142e-06 -508.29038 0 302896 -508.29038 -508.29038 3.3955733e-09 4.283425e-09 2.9895145e-09 2.9137805e-09 -508.29038 0 Loop time of 0.513238 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.29001165 -508.29037889 -508.29037889 Force two-norm initial, final = 0.565981 5.29479e-12 Force max component initial, final = 0.433114 3.38002e-12 Final line search alpha, max atom move = 1 3.38002e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44712 | 0.44712 | 0.44712 | 0.0 | 87.12 Neigh | 0.0064347 | 0.0064347 | 0.0064347 | 0.0 | 1.25 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 2.81 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04469 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302896 -508.2217 -508.2217 190.89876 92.492464 -18.588972 498.79279 -508.2217 0 302900 -508.22195 -508.22195 -336.46509 -755.61725 -491.84628 238.06826 -508.22195 0 303000 -508.22236 -508.22236 0.38844083 -0.98817751 2.3516207 -0.19812073 -508.22236 0 303100 -508.22237 -508.22237 0.0082973189 -0.0034634003 0.011246707 0.01710865 -508.22237 0 303200 -508.22237 -508.22237 0.00057095196 -0.00013580846 0.00093633423 0.00091233012 -508.22237 0 303300 -508.22237 -508.22237 2.7494182e-07 -7.5852209e-08 5.9544973e-07 3.0522793e-07 -508.22237 0 303400 -508.22237 -508.22237 1.2089795e-08 5.7944276e-08 3.8084574e-09 -2.5483349e-08 -508.22237 0 303431 -508.22237 -508.22237 2.7719144e-09 7.2925386e-09 2.2762339e-09 -1.2530292e-09 -508.22237 0 Loop time of 0.572103 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.22169847 -508.222365531 -508.222365531 Force two-norm initial, final = 0.414906 1.18227e-11 Force max component initial, final = 0.393486 5.7536e-12 Final line search alpha, max atom move = 1 5.7536e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48218 | 0.48218 | 0.48218 | 0.0 | 84.28 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 4.07 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.09 Other | | 0.04922 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303431 -508.18644 -508.18644 14.014664 -578.05726 261.88095 358.22031 -508.18644 0 303500 -508.18689 -508.18689 0.73503727 0.019320363 1.363482 0.82230949 -508.18689 0 303600 -508.18689 -508.18689 -0.99718589 -1.6909276 -0.44995474 -0.85067528 -508.18689 0 303700 -508.18689 -508.18689 0.0011798788 -0.023659822 0.019338369 0.007861089 -508.18689 0 303800 -508.18689 -508.18689 0.0022457153 0.0024441745 0.0024325238 0.0018604476 -508.18689 0 303900 -508.18689 -508.18689 -7.5079736e-09 -2.6823303e-07 1.8354472e-07 6.216439e-08 -508.18689 0 304000 -508.18689 -508.18689 -1.1882437e-09 2.3498987e-09 -7.7334524e-09 1.8188226e-09 -508.18689 0 304057 -508.18689 -508.18689 1.9868614e-10 1.4124394e-10 -3.4652648e-10 8.0134097e-10 -508.18689 0 Loop time of 0.605866 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.186435211 -508.186889778 -508.186889778 Force two-norm initial, final = 0.581452 1.93431e-12 Force max component initial, final = 0.456072 6.32164e-13 Final line search alpha, max atom move = 1 6.32164e-13 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52613 | 0.52613 | 0.52613 | 0.0 | 86.84 Neigh | 0.010005 | 0.010005 | 0.010005 | 0.0 | 1.65 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 2.85 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.05176 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304057 -508.12743 -508.12743 26.069462 -573.96251 264.73809 387.4328 -508.12743 0 304100 -508.1279 -508.1279 -5.1684761 17.77832 -30.727569 -2.5561797 -508.1279 0 304200 -508.12792 -508.12792 -1.3653698 0.4588866 -1.7963672 -2.7586287 -508.12792 0 304300 -508.12792 -508.12792 0.12528099 0.30156162 -0.1001028 0.17438415 -508.12792 0 304400 -508.12792 -508.12792 -0.026603368 0.12354962 -0.34124898 0.13788926 -508.12792 0 304500 -508.12792 -508.12792 -1.2064296e-05 9.8787906e-05 8.1278792e-05 -0.00021625959 -508.12792 0 304600 -508.12792 -508.12792 9.5245993e-09 -3.0805566e-08 -2.2685688e-08 8.2065053e-08 -508.12792 0 304644 -508.12792 -508.12792 5.7338579e-09 9.6502681e-09 6.7594029e-09 7.9190271e-10 -508.12792 0 Loop time of 0.60132 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.127429527 -508.127915845 -508.127915845 Force two-norm initial, final = 0.591964 1.29152e-11 Force max component initial, final = 0.452848 7.61618e-12 Final line search alpha, max atom move = 1 7.61618e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51577 | 0.51577 | 0.51577 | 0.0 | 85.77 Neigh | 0.015867 | 0.015867 | 0.015867 | 0.0 | 2.64 Comm | 0.017327 | 0.017327 | 0.017327 | 0.0 | 2.88 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.05166 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304644 -508.04919 -508.04919 89.55702 -481.87488 262.97234 487.5736 -508.04919 0 304700 -508.04993 -508.04993 8.7938376 2.7172801 8.353374 15.310859 -508.04993 0 304800 -508.04994 -508.04994 -8.0599469 -4.629034 -8.0433044 -11.507502 -508.04994 0 304900 -508.04994 -508.04994 0.71279914 -0.64084998 1.0239071 1.7553402 -508.04994 0 305000 -508.04994 -508.04994 0.81173781 1.1171475 2.6999491 -1.3818832 -508.04994 0 305100 -508.04995 -508.04995 -0.00041833741 0.010379984 -0.02250463 0.010869634 -508.04995 0 305200 -508.04995 -508.04995 0.0038791128 0.0048058174 0.0025881639 0.0042433571 -508.04995 0 305300 -508.04995 -508.04995 -2.8133138e-05 4.8239544e-05 -0.00059227925 0.00045964029 -508.04995 0 305400 -508.04995 -508.04995 -2.3150821e-05 -1.764713e-05 -3.467173e-05 -1.7133603e-05 -508.04995 0 305460 -508.04995 -508.04995 -1.2211777e-08 8.9353986e-08 -1.2500607e-07 -9.8325043e-10 -508.04995 0 Loop time of 0.9102 on 1 procs for 816 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 = -508.049191333 -508.049945078 -508.049945078 Force two-norm initial, final = 0.591314 1.26285e-10 Force max component initial, final = 0.384697 9.86232e-11 Final line search alpha, max atom move = 1 9.86232e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76628 | 0.76628 | 0.76628 | 0.0 | 84.19 Neigh | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.27 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 3.53 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.09015 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305460 -507.96345 -507.96345 235.14009 -250.43772 255.25955 700.59846 -507.96345 0 305500 -507.96505 -507.96505 14.543327 6.844545 18.381253 18.404182 -507.96505 0 305600 -507.96509 -507.96509 1.8846778 2.9193491 -0.30849385 3.043178 -507.96509 0 305700 -507.96509 -507.96509 0.49823397 1.2134695 0.10101363 0.18021878 -507.96509 0 305800 -507.96509 -507.96509 0.26696279 0.71680375 -0.13287051 0.21695514 -507.96509 0 305900 -507.96509 -507.96509 -0.0034143438 -0.0045930122 -0.0030180562 -0.0026319629 -507.96509 0 306000 -507.96509 -507.96509 -1.5129718e-06 2.0377471e-05 -1.0997181e-05 -1.3919205e-05 -507.96509 0 306100 -507.96509 -507.96509 -1.4692952e-08 2.55596e-08 -6.2722552e-08 -6.915904e-09 -507.96509 0 306200 -507.96509 -507.96509 1.8408666e-08 -3.4906014e-09 4.4524931e-08 1.419167e-08 -507.96509 0 306215 -507.96509 -507.96509 -1.3676426e-09 -1.8138353e-08 1.0228315e-08 3.8071096e-09 -507.96509 0 Loop time of 0.913987 on 1 procs for 755 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 = -507.963449657 -507.965088157 -507.965088157 Force two-norm initial, final = 0.645519 1.71565e-11 Force max component initial, final = 0.552811 1.43165e-11 Final line search alpha, max atom move = 1 1.43165e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80165 | 0.80165 | 0.80165 | 0.0 | 87.71 Neigh | 0.021899 | 0.021899 | 0.021899 | 0.0 | 2.40 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.06789 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306215 -507.8858 -507.8858 297.40437 -85.311226 221.27087 756.25347 -507.8858 0 306300 -507.88773 -507.88773 37.246365 46.495682 31.512304 33.731108 -507.88773 0 306400 -507.88774 -507.88774 -0.80236173 -0.41540951 -0.6586857 -1.33299 -507.88774 0 306500 -507.88774 -507.88774 -0.42115334 -0.60134837 -0.5554003 -0.10671134 -507.88774 0 306600 -507.88774 -507.88774 0.035072729 -0.017415394 0.18000996 -0.057376383 -507.88774 0 306700 -507.88774 -507.88774 -0.0001909313 -0.00045096196 0.00084805237 -0.00096988432 -507.88774 0 306800 -507.88774 -507.88774 9.0924504e-06 1.1459989e-05 1.9820708e-05 -4.0033463e-06 -507.88774 0 306900 -507.88774 -507.88774 1.3144513e-06 9.8696062e-07 1.4468463e-06 1.5095468e-06 -507.88774 0 307000 -507.88774 -507.88774 1.1131126e-07 8.2587934e-08 1.2052754e-07 1.3081832e-07 -507.88774 0 307002 -507.88774 -507.88774 2.2246252e-09 1.5221779e-08 3.8121824e-10 -8.9291217e-09 -507.88774 0 Loop time of 0.905293 on 1 procs for 787 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 = -507.88579515 -507.887739358 -507.887739358 Force two-norm initial, final = 0.654134 2.04059e-11 Force max component initial, final = 0.596832 1.20162e-11 Final line search alpha, max atom move = 1 1.20162e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7543 | 0.7543 | 0.7543 | 0.0 | 83.32 Neigh | 0.0473 | 0.0473 | 0.0473 | 0.0 | 5.22 Comm | 0.032762 | 0.032762 | 0.032762 | 0.0 | 3.62 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.06998 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307002 -507.82315 -507.82315 258.16989 -17.676607 174.15942 618.02685 -507.82315 0 307100 -507.82444 -507.82444 0.45165344 0.63360468 0.31099732 0.41035832 -507.82444 0 307200 -507.82444 -507.82444 -0.077846916 -0.070234715 0.043686806 -0.20699284 -507.82444 0 307300 -507.82444 -507.82444 -0.059816586 -0.013268483 0.066067361 -0.23224864 -507.82444 0 307400 -507.82444 -507.82444 -0.00034173769 -0.0059479319 0.0011180133 0.0038047055 -507.82444 0 307500 -507.82444 -507.82444 1.3926148e-05 3.4549033e-05 1.8956731e-05 -1.172732e-05 -507.82444 0 307600 -507.82444 -507.82444 -1.0035532e-07 -9.9781987e-10 -2.9692569e-07 -3.1424524e-09 -507.82444 0 307700 -507.82444 -507.82444 -7.0556186e-09 -6.1232243e-09 -1.0126496e-08 -4.9171359e-09 -507.82444 0 307800 -507.82444 -507.82444 -5.5368979e-09 -1.5758207e-08 -3.7821811e-09 2.9296947e-09 -507.82444 0 307824 -507.82444 -507.82444 1.0482125e-09 -9.0863556e-10 1.3069871e-09 2.7462859e-09 -507.82444 0 Loop time of 0.848458 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.823148059 -507.824444537 -507.824444537 Force two-norm initial, final = 0.529451 3.76349e-12 Force max component initial, final = 0.487858 2.1679e-12 Final line search alpha, max atom move = 1 2.1679e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72562 | 0.72562 | 0.72562 | 0.0 | 85.52 Neigh | 0.024946 | 0.024946 | 0.024946 | 0.0 | 2.94 Comm | 0.02452 | 0.02452 | 0.02452 | 0.0 | 2.89 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.07239 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307824 -507.77777 -507.77777 197.31919 34.09901 120.25299 437.60557 -507.77777 0 307900 -507.77839 -507.77839 10.409592 7.9292705 12.131032 11.168473 -507.77839 0 308000 -507.7784 -507.7784 -1.6150017 1.8596518 -2.9762152 -3.7284416 -507.7784 0 308100 -507.7784 -507.7784 -0.098028085 -0.066185715 -0.18533962 -0.042558924 -507.7784 0 308200 -507.7784 -507.7784 -0.14553855 -0.1430414 -0.14683178 -0.14674248 -507.7784 0 308300 -507.7784 -507.7784 0.00010297752 0.00015561418 0.00013910035 1.4218022e-05 -507.7784 0 308400 -507.7784 -507.7784 -2.7549756e-07 -9.7244424e-07 2.7606293e-06 -2.6146777e-06 -507.7784 0 308500 -507.7784 -507.7784 9.7196051e-10 1.0215224e-08 1.2226807e-08 -1.9526149e-08 -507.7784 0 308539 -507.7784 -507.7784 1.158229e-09 -7.5732493e-10 7.1890799e-10 3.5131039e-09 -507.7784 0 Loop time of 0.719868 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.777766055 -507.778400112 -507.778400112 Force two-norm initial, final = 0.373658 3.54057e-12 Force max component initial, final = 0.345511 2.77385e-12 Final line search alpha, max atom move = 1 2.77385e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6242 | 0.6242 | 0.6242 | 0.0 | 86.71 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 1.70 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.11 Other | | 0.06213 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308539 -507.75049 -507.75049 86.125925 -6.0267748 49.131128 215.27342 -507.75049 0 308600 -507.75063 -507.75063 3.1128781 1.272976 3.9705158 4.0951426 -507.75063 0 308700 -507.75063 -507.75063 2.3411053 0.13311451 1.8322833 5.0579182 -507.75063 0 308800 -507.75063 -507.75063 0.18722782 -0.17361884 0.46650199 0.26880032 -507.75063 0 308900 -507.75063 -507.75063 0.011908037 0.19181136 -0.2869892 0.13090195 -507.75063 0 309000 -507.75063 -507.75063 -0.0098885424 0.0013818722 -0.013155428 -0.017892072 -507.75063 0 309100 -507.75063 -507.75063 -9.565845e-06 -6.3556114e-05 2.8772576e-05 6.0860036e-06 -507.75063 0 309200 -507.75063 -507.75063 -8.2843838e-08 -1.1087659e-07 -8.1241876e-08 -5.6413045e-08 -507.75063 0 309279 -507.75063 -507.75063 -5.219849e-09 -4.7862011e-09 -2.1746083e-08 1.0872737e-08 -507.75063 0 Loop time of 0.724268 on 1 procs for 740 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 = -507.75049349 -507.750632747 -507.750632747 Force two-norm initial, final = 0.179914 1.96889e-11 Force max component initial, final = 0.169998 1.71739e-11 Final line search alpha, max atom move = 1 1.71739e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62201 | 0.62201 | 0.62201 | 0.0 | 85.88 Neigh | 0.012382 | 0.012382 | 0.012382 | 0.0 | 1.71 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 2.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.06888 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309279 -507.74116 -507.74116 -27.209447 -40.612273 -29.211291 -11.804777 -507.74116 0 309300 -507.74119 -507.74119 -1.8504464 -2.9737725 -1.182603 -1.3949638 -507.74119 0 309400 -507.74119 -507.74119 -0.32928391 0.35083276 -0.64786888 -0.69081562 -507.74119 0 309500 -507.74119 -507.74119 0.4614957 0.46730668 0.71187262 0.20530779 -507.74119 0 309600 -507.74119 -507.74119 0.056739725 -0.0043880719 0.014008092 0.16059915 -507.74119 0 309700 -507.74119 -507.74119 0.00010194977 0.00096640283 0.0022134678 -0.0028740213 -507.74119 0 309800 -507.74119 -507.74119 3.4343447e-05 0.0001017519 -1.61833e-05 1.7461745e-05 -507.74119 0 309900 -507.74119 -507.74119 2.1625235e-07 5.2150326e-07 2.6961502e-07 -1.4236122e-07 -507.74119 0 309930 -507.74119 -507.74119 3.2731777e-09 -1.2973163e-09 5.3057557e-09 5.8110938e-09 -507.74119 0 Loop time of 0.625796 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.741159043 -507.74119237 -507.74119237 Force two-norm initial, final = 0.0489307 1.53392e-11 Force max component initial, final = 0.0320735 4.58919e-12 Final line search alpha, max atom move = 1 4.58919e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55149 | 0.55149 | 0.55149 | 0.0 | 88.13 Neigh | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.48 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.76 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05322 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309930 -507.7509 -507.7509 -137.55222 -73.360216 -105.85266 -233.44378 -507.7509 0 310000 -507.75124 -507.75124 -7.7850064 1.7140472 -15.752089 -9.3169777 -507.75124 0 310100 -507.75125 -507.75125 -2.5205227 -4.0973063 -1.7891148 -1.6751471 -507.75125 0 310200 -507.75125 -507.75125 -0.16955935 -0.17706019 1.1449318 -1.4765496 -507.75125 0 310300 -507.75125 -507.75125 -0.57374284 -0.45805559 -0.019689701 -1.2434832 -507.75125 0 310352 -507.75125 -507.75125 0.023879223 0.11809273 -0.072697244 0.026242178 -507.75125 0 Loop time of 0.447135 on 1 procs for 422 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 = -507.750900189 -507.751254102 -507.751254102 Force two-norm initial, final = 0.226121 0.000179882 Force max component initial, final = 0.184357 9.32525e-05 Final line search alpha, max atom move = 1 9.32525e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 83.13 Neigh | 0.024782 | 0.024782 | 0.024782 | 0.0 | 5.54 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 2.97 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.10 Other | | 0.03686 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310352 -507.78058 -507.78058 -198.99812 -11.741 -170.05647 -415.1969 -507.78058 0 310400 -507.78149 -507.78149 -40.596246 -25.120149 -54.817679 -41.850908 -507.78149 0 310500 -507.78153 -507.78153 -0.072954034 -0.022277697 0.98430937 -1.1808938 -507.78153 0 310600 -507.78153 -507.78153 0.084419159 -0.33527087 0.011906333 0.57662201 -507.78153 0 310700 -507.78153 -507.78153 0.13766882 0.29676257 -0.27733902 0.39358292 -507.78153 0 310800 -507.78153 -507.78153 0.0050593123 0.049098502 -0.018169047 -0.015751518 -507.78153 0 310900 -507.78153 -507.78153 0.0039234784 0.00080782427 0.0065885525 0.0043740585 -507.78153 0 311000 -507.78153 -507.78153 -2.1139829e-05 -2.625352e-05 -1.949913e-05 -1.7666838e-05 -507.78153 0 311034 -507.78153 -507.78153 -5.4159778e-08 -2.4860744e-07 2.1765633e-07 -1.3152822e-07 -507.78153 0 Loop time of 0.738794 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.780584893 -507.781534432 -507.781534432 Force two-norm initial, final = 0.378036 8.03804e-10 Force max component initial, final = 0.327849 1.96269e-10 Final line search alpha, max atom move = 1 1.96269e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62496 | 0.62496 | 0.62496 | 0.0 | 84.59 Neigh | 0.027908 | 0.027908 | 0.027908 | 0.0 | 3.78 Comm | 0.022066 | 0.022066 | 0.022066 | 0.0 | 2.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.063 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311034 -507.82899 -507.82899 -231.43141 91.55636 -227.7587 -558.0919 -507.82899 0 311100 -507.83058 -507.83058 -12.918023 0.32801796 -13.798069 -25.284018 -507.83058 0 311200 -507.83063 -507.83063 1.1397327 1.215333 1.2282315 0.97563363 -507.83063 0 311300 -507.83063 -507.83063 -0.74136155 -0.048203534 -1.4301521 -0.74572904 -507.83063 0 311400 -507.83063 -507.83063 -0.010032849 -0.005244933 -0.0014017582 -0.023451855 -507.83063 0 311500 -507.83063 -507.83063 -0.00036640701 -0.00048479899 0.0012172431 -0.0018316651 -507.83063 0 311600 -507.83063 -507.83063 6.5270811e-05 0.00014930565 6.4496485e-05 -1.7989697e-05 -507.83063 0 311700 -507.83063 -507.83063 2.3230503e-05 1.3768301e-05 2.4709349e-05 3.1213858e-05 -507.83063 0 311800 -507.83063 -507.83063 7.3847691e-08 3.2674972e-07 6.0731212e-08 -1.6593786e-07 -507.83063 0 311840 -507.83063 -507.83063 6.737966e-09 4.8355599e-09 2.9705221e-09 1.2407816e-08 -507.83063 0 Loop time of 0.867184 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.828991433 -507.830629805 -507.830629805 Force two-norm initial, final = 0.510843 1.36503e-11 Force max component initial, final = 0.440592 9.79527e-12 Final line search alpha, max atom move = 1 9.79527e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71566 | 0.71566 | 0.71566 | 0.0 | 82.53 Neigh | 0.052709 | 0.052709 | 0.052709 | 0.0 | 6.08 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 3.01 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07181 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311840 -507.8926 -507.8926 -203.20191 244.8856 -276.95411 -577.53722 -507.8926 0 311900 -507.89422 -507.89422 -40.673772 -9.467613 -63.713951 -48.839751 -507.89422 0 312000 -507.89427 -507.89427 1.0896968 -1.6248679 2.021916 2.8720422 -507.89427 0 312100 -507.89427 -507.89427 -0.63833055 -2.6603427 1.6359513 -0.89060024 -507.89427 0 312200 -507.89427 -507.89427 -0.38143145 -0.56149317 -0.39928196 -0.18351921 -507.89427 0 312300 -507.89427 -507.89427 0.0011334788 1.2939929e-06 -0.00013204805 0.0035311904 -507.89427 0 312400 -507.89427 -507.89427 2.8120673e-05 3.6194886e-05 3.6868799e-05 1.1298333e-05 -507.89427 0 312500 -507.89427 -507.89427 2.6810177e-06 1.042226e-06 3.8425138e-06 3.1583131e-06 -507.89427 0 312600 -507.89427 -507.89427 7.3871337e-08 3.7152454e-08 1.2721143e-07 5.7250133e-08 -507.89427 0 312700 -507.89427 -507.89427 1.2103929e-09 -5.0801142e-10 -3.6722161e-09 7.8114064e-09 -507.89427 0 312713 -507.89427 -507.89427 -7.9775068e-10 -5.0051861e-10 -2.3087875e-09 4.1605407e-10 -507.89427 0 Loop time of 0.943564 on 1 procs for 873 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 = -507.892604625 -507.894271247 -507.894271247 Force two-norm initial, final = 0.569487 2.9041e-12 Force max component initial, final = 0.455831 1.82205e-12 Final line search alpha, max atom move = 1 1.82205e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79972 | 0.79972 | 0.79972 | 0.0 | 84.76 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 2.95 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 2.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.08833 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312713 -507.9591 -507.9591 -38.603844 536.67735 -290.69466 -361.79423 -507.9591 0 312800 -507.95982 -507.95982 4.6146862 11.806132 10.881749 -8.8438219 -507.95982 0 312900 -507.95983 -507.95983 -0.98838503 -1.309841 -0.81046314 -0.84485097 -507.95983 0 313000 -507.95983 -507.95983 -0.51887574 -0.33281472 -0.19343142 -1.0303811 -507.95983 0 313100 -507.95983 -507.95983 -0.0047016777 -0.0075050886 -0.052501569 0.045901625 -507.95983 0 313200 -507.95983 -507.95983 -0.00022744425 0.0027961719 -0.0020594123 -0.0014190923 -507.95983 0 313300 -507.95983 -507.95983 -8.4650658e-05 -5.0306658e-05 -0.00013807025 -6.5575069e-05 -507.95983 0 313400 -507.95983 -507.95983 -2.6332581e-07 -2.5178542e-06 6.0147598e-07 1.1264008e-06 -507.95983 0 313500 -507.95983 -507.95983 -3.0509031e-08 6.7598804e-08 -1.2534252e-07 -3.3783373e-08 -507.95983 0 313600 -507.95983 -507.95983 -8.1062489e-09 2.2575938e-08 -7.4679515e-08 2.7784831e-08 -507.95983 0 313696 -507.95983 -507.95983 2.9993865e-08 3.9093657e-08 2.2566075e-08 2.8321863e-08 -507.95983 0 Loop time of 1.03512 on 1 procs for 983 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.959102957 -507.959831969 -507.959831969 Force two-norm initial, final = 0.571934 4.21995e-11 Force max component initial, final = 0.423493 3.08389e-11 Final line search alpha, max atom move = 1 3.08389e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89636 | 0.89636 | 0.89636 | 0.0 | 86.60 Neigh | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.12 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 2.76 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.10 Other | | 0.087 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313696 -508.01427 -508.01427 44.364801 672.46179 -283.05663 -256.31076 -508.01427 0 313700 -508.01457 -508.01457 179.40548 370.80177 224.71805 -57.303374 -508.01457 0 313800 -508.01469 -508.01469 2.4254807 -0.94519809 2.4789076 5.7427327 -508.01469 0 313900 -508.01469 -508.01469 -3.534278 -2.9055556 -5.5500023 -2.1472759 -508.01469 0 314000 -508.01469 -508.01469 0.42073747 0.34852568 0.39588584 0.51780088 -508.01469 0 314100 -508.01469 -508.01469 -0.086968138 -0.12410315 -0.053642797 -0.083158466 -508.01469 0 314200 -508.01469 -508.01469 -1.0268418e-05 8.9893856e-06 -6.9362289e-05 2.956765e-05 -508.01469 0 314300 -508.01469 -508.01469 4.2601785e-07 1.9382081e-07 -3.1376553e-06 4.221888e-06 -508.01469 0 314400 -508.01469 -508.01469 -1.7820853e-09 -9.0067549e-09 -1.908485e-09 5.568984e-09 -508.01469 0 314436 -508.01469 -508.01469 3.6646397e-09 5.3255007e-09 4.8524275e-09 8.1599087e-10 -508.01469 0 Loop time of 0.769928 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014273831 -508.014693533 -508.014693533 Force two-norm initial, final = 0.615172 6.74903e-12 Force max component initial, final = 0.530603 4.20071e-12 Final line search alpha, max atom move = 1 4.20071e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 85.16 Neigh | 0.028832 | 0.028832 | 0.028832 | 0.0 | 3.74 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 2.82 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Other | | 0.06268 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314436 -508.05307 -508.05307 47.511201 665.10033 -264.38372 -258.18301 -508.05307 0 314500 -508.05348 -508.05348 3.4277317 1.3342512 4.1519494 4.7969945 -508.05348 0 314600 -508.05348 -508.05348 0.87678752 0.6393758 0.040151336 1.9508354 -508.05348 0 314700 -508.05348 -508.05348 -1.0886428 -1.3642208 -0.7297037 -1.1720038 -508.05348 0 314800 -508.05348 -508.05348 0.00030372579 -0.0029129127 -0.0025207735 0.0063448636 -508.05348 0 314900 -508.05348 -508.05348 0.00080797157 0.00069445996 0.00066000494 0.0010694498 -508.05348 0 315000 -508.05348 -508.05348 3.8183312e-06 -2.8448364e-05 5.4135233e-05 -1.4231876e-05 -508.05348 0 315100 -508.05348 -508.05348 2.5561811e-08 -5.6893962e-08 9.0286953e-07 -7.6929014e-07 -508.05348 0 315200 -508.05348 -508.05348 2.476216e-10 -1.2135539e-08 1.9662469e-08 -6.7840646e-09 -508.05348 0 315210 -508.05348 -508.05348 9.3652885e-10 1.0682439e-08 -1.5054083e-08 7.1812305e-09 -508.05348 0 Loop time of 0.812694 on 1 procs for 774 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 = -508.053072689 -508.053481268 -508.053481268 Force two-norm initial, final = 0.60454 1.79283e-11 Force max component initial, final = 0.524788 1.18801e-11 Final line search alpha, max atom move = 1 1.18801e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70395 | 0.70395 | 0.70395 | 0.0 | 86.62 Neigh | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.18 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 2.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.06775 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315210 -508.07481 -508.07481 54.053612 615.69303 -230.36385 -223.16835 -508.07481 0 315300 -508.07514 -508.07514 2.2670447 4.566587 5.6291175 -3.3945703 -508.07514 0 315400 -508.07514 -508.07514 -1.32899 -2.2909399 -1.4674708 -0.22855918 -508.07514 0 315500 -508.07514 -508.07514 1.4392198 2.6969681 2.0256731 -0.40498168 -508.07514 0 315600 -508.07514 -508.07514 0.050957358 0.048304391 0.041496862 0.06307082 -508.07514 0 315694 -508.07514 -508.07514 0.00038558777 0.00022655932 0.00027468693 0.00065551705 -508.07514 0 Loop time of 0.50569 on 1 procs for 484 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 = -508.074807331 -508.075138013 -508.075138013 Force two-norm initial, final = 0.551032 7.08015e-07 Force max component initial, final = 0.485793 5.17278e-07 Final line search alpha, max atom move = 1 5.17278e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42796 | 0.42796 | 0.42796 | 0.0 | 84.63 Neigh | 0.021598 | 0.021598 | 0.021598 | 0.0 | 4.27 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 2.85 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.04119 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315694 -508.07949 -508.07949 97.758539 556.3183 -182.38798 -80.654702 -508.07949 0 315700 -508.07958 -508.07958 33.143361 78.413293 16.404464 4.6123265 -508.07958 0 315800 -508.0796 -508.0796 -4.1388791 -6.2164344 -1.5109132 -4.6892897 -508.0796 0 315900 -508.0796 -508.0796 -1.5720626 -2.4092354 -3.0713328 0.76438043 -508.0796 0 316000 -508.0796 -508.0796 -0.25632425 -0.10298793 1.4380952 -2.10408 -508.0796 0 316100 -508.0796 -508.0796 -0.0085404415 -0.00025994349 -0.021034244 -0.0043271371 -508.0796 0 316200 -508.0796 -508.0796 -0.0003418105 -0.0029381109 0.00054313921 0.0013695402 -508.0796 0 316300 -508.0796 -508.0796 -9.4355262e-05 -4.9751631e-05 0.00077316745 -0.0010064816 -508.0796 0 316400 -508.0796 -508.0796 -3.5682703e-08 -3.8199746e-07 1.871378e-07 8.7811552e-08 -508.0796 0 316500 -508.0796 -508.0796 -8.8693878e-08 -1.274155e-07 -7.7959261e-08 -6.070687e-08 -508.0796 0 316600 -508.0796 -508.0796 -5.7558207e-09 -3.9747818e-09 -9.0910114e-09 -4.2016687e-09 -508.0796 0 316612 -508.0796 -508.0796 -7.3132612e-09 -4.128875e-09 -1.0723619e-08 -7.0872901e-09 -508.0796 0 Loop time of 0.960453 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.079489095 -508.07959954 -508.07959954 Force two-norm initial, final = 0.466945 1.11035e-11 Force max component initial, final = 0.438937 8.46248e-12 Final line search alpha, max atom move = 1 8.46248e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83803 | 0.83803 | 0.83803 | 0.0 | 87.25 Neigh | 0.013817 | 0.013817 | 0.013817 | 0.0 | 1.44 Comm | 0.026389 | 0.026389 | 0.026389 | 0.0 | 2.75 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.08112 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316612 -508.06665 -508.06665 146.40734 439.93954 -137.36531 136.64779 -508.06665 0 316700 -508.06683 -508.06683 -3.1952626 7.3678203 11.791126 -28.744734 -508.06683 0 316800 -508.06683 -508.06683 -0.21955656 0.3404854 -0.15106079 -0.8480943 -508.06683 0 316900 -508.06683 -508.06683 0.0028087606 -0.00029781147 0.0092975054 -0.00057341214 -508.06683 0 317000 -508.06683 -508.06683 1.7037283e-05 1.7098974e-05 1.7180777e-05 1.6832098e-05 -508.06683 0 317071 -508.06683 -508.06683 1.1551339e-08 -1.6394466e-08 -7.1747008e-09 5.8223183e-08 -508.06683 0 Loop time of 0.487385 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.066650473 -508.066829499 -508.066829499 Force two-norm initial, final = 0.382479 1.11277e-10 Force max component initial, final = 0.347126 4.59432e-11 Final line search alpha, max atom move = 1 4.59432e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42429 | 0.42429 | 0.42429 | 0.0 | 87.06 Neigh | 0.0074425 | 0.0074425 | 0.0074425 | 0.0 | 1.53 Comm | 0.013545 | 0.013545 | 0.013545 | 0.0 | 2.78 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.04151 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 317071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317071 -508.03665 -508.03665 155.67735 237.82027 -120.79379 350.00558 -508.03665 0 317100 -508.03737 -508.03737 21.217913 27.154493 16.116442 20.382804 -508.03737 0 317200 -508.03742 -508.03742 7.5129355 11.842713 9.8115695 0.88452454 -508.03742 0 317300 -508.03743 -508.03743 0.23479487 0.53181749 -0.23956108 0.41212819 -508.03743 0 317400 -508.03743 -508.03743 -0.0014250916 -0.36974726 -0.25776201 0.623234 -508.03743 0 317500 -508.03743 -508.03743 0.020600885 0.0049291504 0.011755226 0.045118278 -508.03743 0 317600 -508.03743 -508.03743 1.3713687e-05 1.3941175e-05 3.7113175e-05 -9.9132901e-06 -508.03743 0 317700 -508.03743 -508.03743 2.3016389e-07 2.2705983e-07 2.0744096e-07 2.5599087e-07 -508.03743 0 317800 -508.03743 -508.03743 2.5301554e-09 2.4938234e-08 -5.1101302e-09 -1.2237638e-08 -508.03743 0 317887 -508.03743 -508.03743 -3.3290365e-09 -5.1724264e-09 -6.3260787e-09 1.5113957e-09 -508.03743 0 Loop time of 0.934522 on 1 procs for 816 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 = -508.036649646 -508.03742775 -508.03742775 Force two-norm initial, final = 0.364958 6.82238e-12 Force max component initial, final = 0.276198 4.99326e-12 Final line search alpha, max atom move = 1 4.99326e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75726 | 0.75726 | 0.75726 | 0.0 | 81.03 Neigh | 0.07389 | 0.07389 | 0.07389 | 0.0 | 7.91 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 3.02 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.07412 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 150 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 : 317887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317887 -507.99088 -507.99088 135.58327 8.5759301 -128.69419 526.86807 -507.99088 0 317900 -507.9921 -507.9921 -12.065755 16.842202 -69.594891 16.555425 -507.9921 0 318000 -507.99242 -507.99242 -8.1675374 -4.3418036 -25.430773 5.2699642 -507.99242 0 318100 -507.99242 -507.99242 0.12676143 0.29533393 0.21539126 -0.1304409 -507.99242 0 318200 -507.99242 -507.99242 0.019676285 0.010397085 0.012721056 0.035910712 -507.99242 0 318300 -507.99242 -507.99242 -0.00051165027 0.0048979029 -0.0053817391 -0.0010511146 -507.99242 0 318400 -507.99242 -507.99242 -2.6864587e-09 4.5289789e-08 -1.1620002e-07 6.285085e-08 -507.99242 0 318465 -507.99242 -507.99242 -1.6757891e-09 -3.8696912e-09 -2.3081381e-09 1.1504619e-09 -507.99242 0 Loop time of 0.630217 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.990884842 -507.992421634 -507.992421634 Force two-norm initial, final = 0.456894 8.52453e-12 Force max component initial, final = 0.415838 3.0549e-12 Final line search alpha, max atom move = 1 3.0549e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52762 | 0.52762 | 0.52762 | 0.0 | 83.72 Neigh | 0.033219 | 0.033219 | 0.033219 | 0.0 | 5.27 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 2.89 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05044 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318465 -507.93046 -507.93046 97.713765 -194.9892 -130.27022 618.40071 -507.93046 0 318500 -507.93224 -507.93224 -16.413788 0.52847535 -44.057555 -5.7122848 -507.93224 0 318600 -507.93233 -507.93233 -0.41345139 -1.2168753 -0.14847182 0.12499291 -507.93233 0 318700 -507.93233 -507.93233 -0.16622081 -0.48828836 0.11796541 -0.12833947 -507.93233 0 318800 -507.93233 -507.93233 -0.0011097113 -0.00062708898 -0.00077647351 -0.0019255714 -507.93233 0 318900 -507.93233 -507.93233 3.4642072e-07 8.2620223e-08 1.7792138e-07 7.7872055e-07 -507.93233 0 319000 -507.93233 -507.93233 9.2784349e-10 3.2978668e-09 9.8083318e-10 -1.4951695e-09 -507.93233 0 319019 -507.93233 -507.93233 1.095533e-09 -1.6333925e-09 2.9074163e-09 2.0125752e-09 -507.93233 0 Loop time of 0.62143 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.930456209 -507.93233065 -507.93233065 Force two-norm initial, final = 0.552115 3.56805e-12 Force max component initial, final = 0.488176 2.29556e-12 Final line search alpha, max atom move = 1 2.29556e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50909 | 0.50909 | 0.50909 | 0.0 | 81.92 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 6.99 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.04963 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319019 -507.85506 -507.85506 45.809744 -355.58229 -127.93499 620.94651 -507.85506 0 319100 -507.85678 -507.85678 2.8330994 6.1759159 0.59166715 1.731715 -507.85678 0 319200 -507.8568 -507.8568 -0.35791136 -0.62128478 -0.1193763 -0.333073 -507.8568 0 319300 -507.8568 -507.8568 -0.0035944237 0.016119105 -0.032406637 0.0055042603 -507.8568 0 319400 -507.8568 -507.8568 0.00028954666 0.00042991783 0.00020447353 0.00023424863 -507.8568 0 319500 -507.8568 -507.8568 -1.4754288e-07 -1.9458334e-08 -8.4832506e-08 -3.383378e-07 -507.8568 0 319600 -507.8568 -507.8568 -2.5913505e-09 -6.7477258e-09 4.3409989e-09 -5.3673247e-09 -507.8568 0 319621 -507.8568 -507.8568 -1.3793899e-09 -1.6284727e-09 -3.0520642e-09 5.4236729e-10 -507.8568 0 Loop time of 0.657157 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.85506011 -507.856804003 -507.856804003 Force two-norm initial, final = 0.600618 4.34825e-12 Force max component initial, final = 0.490271 2.41002e-12 Final line search alpha, max atom move = 1 2.41002e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55942 | 0.55942 | 0.55942 | 0.0 | 85.13 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 3.55 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 2.84 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.10 Other | | 0.05499 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319621 -507.76484 -507.76484 3.6508471 -484.88245 -119.33821 615.17321 -507.76484 0 319700 -507.76649 -507.76649 1.6189304 -56.37898 30.941282 30.294489 -507.76649 0 319800 -507.76653 -507.76653 -6.2799902 -10.739199 -12.952727 4.8519548 -507.76653 0 319900 -507.76653 -507.76653 -0.96204144 -3.1085753 -1.8680242 2.0904751 -507.76653 0 320000 -507.76653 -507.76653 -0.80306649 -0.83110958 -1.0794834 -0.49860647 -507.76653 0 320100 -507.76653 -507.76653 0.021734438 -0.087419848 0.13636041 0.016262749 -507.76653 0 320200 -507.76653 -507.76653 0.00028831622 0.00096762531 0.00044583796 -0.00054851461 -507.76653 0 320300 -507.76653 -507.76653 3.256492e-05 4.3236776e-05 9.97772e-06 4.4480264e-05 -507.76653 0 320400 -507.76653 -507.76653 -2.2947738e-08 -2.873209e-08 -1.016971e-08 -2.9941414e-08 -507.76653 0 320500 -507.76653 -507.76653 -2.6076867e-09 -6.9334481e-09 -3.2904012e-09 2.4007893e-09 -507.76653 0 320528 -507.76653 -507.76653 6.5389114e-09 4.9360894e-09 3.5840621e-09 1.1096583e-08 -507.76653 0 Loop time of 0.991955 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.764839588 -507.766529027 -507.766529027 Force two-norm initial, final = 0.649771 1.01357e-11 Force max component initial, final = 0.485775 8.76101e-12 Final line search alpha, max atom move = 1 8.76101e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81042 | 0.81042 | 0.81042 | 0.0 | 81.70 Neigh | 0.071832 | 0.071832 | 0.071832 | 0.0 | 7.24 Comm | 0.029947 | 0.029947 | 0.029947 | 0.0 | 3.02 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.07869 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320528 -507.66392 -507.66392 18.477683 -547.42195 -97.679698 700.5347 -507.66392 0 320600 -507.66618 -507.66618 -21.863032 -15.507418 -33.602948 -16.478729 -507.66618 0 320700 -507.66622 -507.66622 -15.938056 1.4120707 -24.558525 -24.667715 -507.66622 0 320800 -507.66623 -507.66623 -0.017920126 0.029426047 0.0032006649 -0.086387088 -507.66623 0 320900 -507.66623 -507.66623 -0.00012486011 -0.0044328335 0.0063555379 -0.0022972847 -507.66623 0 321000 -507.66623 -507.66623 -1.8743919e-08 7.868472e-08 -5.1192379e-08 -8.3724099e-08 -507.66623 0 321081 -507.66623 -507.66623 3.2605344e-08 9.5306631e-08 -2.180759e-09 4.6901604e-09 -507.66623 0 Loop time of 0.618788 on 1 procs for 553 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.663922223 -507.666225405 -507.666225405 Force two-norm initial, final = 0.734324 7.77633e-11 Force max component initial, final = 0.553239 7.52958e-11 Final line search alpha, max atom move = 1 7.52958e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50191 | 0.50191 | 0.50191 | 0.0 | 81.11 Neigh | 0.047427 | 0.047427 | 0.047427 | 0.0 | 7.66 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 3.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.04968 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321081 -507.56236 -507.56236 75.596412 -532.52817 -82.373395 841.6908 -507.56236 0 321100 -507.56542 -507.56542 -25.049155 17.191219 -106.67317 14.334487 -507.56542 0 321200 -507.56584 -507.56584 16.962581 12.353684 16.981759 21.552299 -507.56584 0 321300 -507.56585 -507.56585 1.232902 1.9030067 1.314811 0.48088832 -507.56585 0 321400 -507.56585 -507.56585 -0.15998052 -0.084002606 0.38697734 -0.78291628 -507.56585 0 321500 -507.56585 -507.56585 0.0097200767 0.030065948 -0.069936777 0.06903106 -507.56585 0 321600 -507.56585 -507.56585 0.0020079271 0.0033303255 -0.002276956 0.0049704118 -507.56585 0 321700 -507.56585 -507.56585 0.00063608405 0.0015526544 0.00015131026 0.00020428744 -507.56585 0 321708 -507.56585 -507.56585 0.00071890185 0.00079897353 -0.00077232701 0.002130059 -507.56585 0 Loop time of 0.707342 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.562357098 -507.565845854 -507.565845854 Force two-norm initial, final = 0.825875 1.91887e-06 Force max component initial, final = 0.664818 1.68226e-06 Final line search alpha, max atom move = 1 1.68226e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57521 | 0.57521 | 0.57521 | 0.0 | 81.32 Neigh | 0.052161 | 0.052161 | 0.052161 | 0.0 | 7.37 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.04 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.09 Other | | 0.05767 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321708 -507.4698 -507.4698 19.349317 -581.82462 -121.11348 760.98605 -507.4698 0 321800 -507.4728 -507.4728 -44.864763 -47.342796 -41.572763 -45.67873 -507.4728 0 321900 -507.47281 -507.47281 2.435048 2.6509294 2.4194538 2.2347606 -507.47281 0 322000 -507.47281 -507.47281 0.067304775 0.082094877 0.0601496 0.059669847 -507.47281 0 322100 -507.47281 -507.47281 0.003823156 0.0015591347 0.0053441286 0.0045662046 -507.47281 0 322200 -507.47281 -507.47281 -1.6643666e-09 -1.461146e-07 -1.2179809e-07 2.6291958e-07 -507.47281 0 322300 -507.47281 -507.47281 -2.759755e-09 -2.7590112e-09 -2.9113428e-09 -2.6089111e-09 -507.47281 0 322313 -507.47281 -507.47281 -1.8462122e-09 -4.919276e-10 -3.0086915e-09 -2.0380174e-09 -507.47281 0 Loop time of 0.621457 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.469795526 -507.472807255 -507.472807255 Force two-norm initial, final = 0.796449 4.93313e-12 Force max component initial, final = 0.601225 2.37737e-12 Final line search alpha, max atom move = 1 2.37737e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52283 | 0.52283 | 0.52283 | 0.0 | 84.13 Neigh | 0.029018 | 0.029018 | 0.029018 | 0.0 | 4.67 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 2.95 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.05052 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322313 -507.38674 -507.38674 -46.234013 -579.94151 -155.32563 596.5651 -507.38674 0 322400 -507.38874 -507.38874 -12.39033 -3.8764108 -10.114993 -23.179586 -507.38874 0 322500 -507.38875 -507.38875 -0.31848418 -0.45284732 -0.33048113 -0.17212408 -507.38875 0 322600 -507.38875 -507.38875 -0.015776987 0.0029687425 0.020192656 -0.07049236 -507.38875 0 322637 -507.38875 -507.38875 -0.0028685572 0.00043979649 0.00011151177 -0.0091569799 -507.38875 0 Loop time of 0.355013 on 1 procs for 324 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 = -507.386742327 -507.388751684 -507.388751684 Force two-norm initial, final = 0.695537 1.03631e-05 Force max component initial, final = 0.471425 7.2353e-06 Final line search alpha, max atom move = 1 7.2353e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28822 | 0.28822 | 0.28822 | 0.0 | 81.19 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 7.65 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 3.07 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.09 Other | | 0.02837 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322637 -507.31465 -507.31465 -54.069723 -476.70286 -157.67553 472.16923 -507.31465 0 322700 -507.31593 -507.31593 -8.9850484 -21.265194 -8.2055232 2.5155717 -507.31593 0 322800 -507.31597 -507.31597 -0.12330425 1.3457395 -5.9148184 4.1991662 -507.31597 0 322900 -507.31597 -507.31597 0.90112941 0.35046493 0.6024494 1.7504739 -507.31597 0 323000 -507.31597 -507.31597 0.081931918 1.0028878 -0.37312378 -0.38396831 -507.31597 0 323100 -507.31597 -507.31597 0.0027717406 0.005910593 0.00093215891 0.00147247 -507.31597 0 323200 -507.31597 -507.31597 0.0006730668 0.0068692785 -0.0038024735 -0.0010476047 -507.31597 0 323300 -507.31597 -507.31597 0.00025915241 0.00026476684 0.00029957048 0.00021311991 -507.31597 0 323400 -507.31597 -507.31597 -1.9076482e-07 5.6595242e-06 -5.0377642e-06 -1.1940545e-06 -507.31597 0 323500 -507.31597 -507.31597 3.5880418e-09 3.086633e-09 -1.7472081e-09 9.4247003e-09 -507.31597 0 323501 -507.31597 -507.31597 -1.9025788e-09 -2.303606e-10 -7.6687302e-10 -4.7105028e-09 -507.31597 0 Loop time of 0.919587 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.314653638 -507.315971346 -507.315971346 Force two-norm initial, final = 0.566724 6.52766e-12 Force max component initial, final = 0.376761 3.72261e-12 Final line search alpha, max atom move = 1 3.72261e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77883 | 0.77883 | 0.77883 | 0.0 | 84.69 Neigh | 0.035313 | 0.035313 | 0.035313 | 0.0 | 3.84 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 2.91 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.07753 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323501 -507.25669 -507.25669 -21.023039 -308.27024 -136.90361 382.10473 -507.25669 0 323600 -507.25752 -507.25752 3.0767429 4.7318953 2.4309528 2.0673806 -507.25752 0 323700 -507.25753 -507.25753 -0.37824849 0.32731435 -0.85224061 -0.6098192 -507.25753 0 323800 -507.25753 -507.25753 -0.164044 -0.00015105187 -0.27837159 -0.21360934 -507.25753 0 323900 -507.25753 -507.25753 -6.4177564e-05 0.025052572 -0.1024278 0.077182692 -507.25753 0 324000 -507.25753 -507.25753 -0.0090798513 -0.0071751819 -0.0088054671 -0.011258905 -507.25753 0 324100 -507.25753 -507.25753 -0.019134938 -0.010678754 -0.020996258 -0.025729802 -507.25753 0 324200 -507.25753 -507.25753 0.0001122935 -0.00082382476 -0.0014975217 0.002658227 -507.25753 0 324300 -507.25753 -507.25753 8.2124929e-07 6.7184645e-07 5.8746015e-07 1.2044413e-06 -507.25753 0 324387 -507.25753 -507.25753 -2.0758737e-09 3.3969346e-10 -1.7377924e-09 -4.8295222e-09 -507.25753 0 Loop time of 0.948355 on 1 procs for 886 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 = -507.256694111 -507.257527933 -507.257527933 Force two-norm initial, final = 0.421397 6.09699e-12 Force max component initial, final = 0.302032 3.81728e-12 Final line search alpha, max atom move = 1 3.81728e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79744 | 0.79744 | 0.79744 | 0.0 | 84.09 Neigh | 0.043144 | 0.043144 | 0.043144 | 0.0 | 4.55 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.96 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.07864 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324387 -507.21554 -507.21554 26.512202 -124.31029 -100.02736 303.87426 -507.21554 0 324400 -507.21593 -507.21593 75.960693 -68.29339 217.71989 78.455576 -507.21593 0 324500 -507.21601 -507.21601 0.045064709 0.076767137 0.24282548 -0.18439849 -507.21601 0 324600 -507.21601 -507.21601 0.33183437 0.22801376 0.38279147 0.38469789 -507.21601 0 324700 -507.21601 -507.21601 0.16373257 0.11568578 0.059787736 0.31572418 -507.21601 0 324800 -507.21601 -507.21601 0.026251317 0.012683947 0.03969739 0.026372615 -507.21601 0 324900 -507.21601 -507.21601 8.6166113e-07 1.410005e-05 1.8218568e-06 -1.3336924e-05 -507.21601 0 325000 -507.21601 -507.21601 4.2286603e-07 1.5080006e-06 2.8223902e-06 -3.0617928e-06 -507.21601 0 325100 -507.21601 -507.21601 2.1881064e-09 9.2005845e-10 8.3381241e-09 -2.6938635e-09 -507.21601 0 325160 -507.21601 -507.21601 -6.1258554e-10 -3.4553514e-09 4.5071368e-09 -2.889542e-09 -507.21601 0 Loop time of 0.79353 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.215538122 -507.216007494 -507.216007494 Force two-norm initial, final = 0.285827 7.77649e-12 Force max component initial, final = 0.240224 3.5635e-12 Final line search alpha, max atom move = 1 3.5635e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69008 | 0.69008 | 0.69008 | 0.0 | 86.96 Neigh | 0.011979 | 0.011979 | 0.011979 | 0.0 | 1.51 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.06841 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 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 : 325160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325160 -507.19219 -507.19219 46.312398 -11.38048 -55.004377 205.32205 -507.19219 0 325200 -507.19236 -507.19236 0.51269595 14.920564 -17.531493 4.1490167 -507.19236 0 325300 -507.19237 -507.19237 -0.0021010057 -0.014095753 -0.0048373945 0.012630131 -507.19237 0 325400 -507.19237 -507.19237 -0.0035569009 0.0012375982 -0.0031182793 -0.0087900217 -507.19237 0 325500 -507.19237 -507.19237 -6.6433246e-05 -2.1977817e-05 -6.3028713e-05 -0.00011429321 -507.19237 0 325600 -507.19237 -507.19237 -3.5086845e-08 -1.1029097e-07 3.6080546e-07 -3.5577502e-07 -507.19237 0 325700 -507.19237 -507.19237 1.1043325e-08 7.7865473e-09 1.0553511e-08 1.4789915e-08 -507.19237 0 325704 -507.19237 -507.19237 9.0414082e-10 -2.6416175e-09 1.4927697e-09 3.8612703e-09 -507.19237 0 Loop time of 0.54098 on 1 procs for 544 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 = -507.192191114 -507.192365944 -507.192365944 Force two-norm initial, final = 0.175908 5.48074e-12 Force max component initial, final = 0.162335 3.05291e-12 Final line search alpha, max atom move = 1 3.05291e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46808 | 0.46808 | 0.46808 | 0.0 | 86.53 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 2.03 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 2.83 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04596 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325704 -507.18595 -507.18595 40.18611 43.667188 -7.9473507 84.838493 -507.18595 0 325800 -507.18597 -507.18597 -3.9120038 -0.1375502 -1.5631636 -10.035297 -507.18597 0 325900 -507.18597 -507.18597 -0.032268085 0.026257873 -0.089696255 -0.033365873 -507.18597 0 326000 -507.18597 -507.18597 -0.00034446176 -0.00056387625 7.7400596e-05 -0.00054690962 -507.18597 0 326100 -507.18597 -507.18597 -1.1051032e-07 4.131165e-07 -6.5601043e-07 -8.8637025e-08 -507.18597 0 326146 -507.18597 -507.18597 9.3145873e-09 -8.1973389e-09 -1.1529691e-09 3.729407e-08 -507.18597 0 Loop time of 0.446015 on 1 procs for 442 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 = -507.185948767 -507.185967654 -507.185967654 Force two-norm initial, final = 0.0769376 3.44875e-11 Force max component initial, final = 0.067083 2.94894e-11 Final line search alpha, max atom move = 1 2.94894e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39122 | 0.39122 | 0.39122 | 0.0 | 87.72 Neigh | 0.0031614 | 0.0031614 | 0.0031614 | 0.0 | 0.71 Comm | 0.012269 | 0.012269 | 0.012269 | 0.0 | 2.75 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03884 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326146 -507.19735 -507.19735 27.523708 94.437898 36.823756 -48.690529 -507.19735 0 326200 -507.19741 -507.19741 5.9299601 -0.53249178 13.108635 5.2137372 -507.19741 0 326300 -507.19741 -507.19741 -0.088223425 0.76825087 -1.219798 0.18687688 -507.19741 0 326400 -507.19741 -507.19741 0.04780417 0.41990534 -0.12254043 -0.1539524 -507.19741 0 326500 -507.19741 -507.19741 -0.028109423 -0.04772124 -0.015591187 -0.021015842 -507.19741 0 326600 -507.19741 -507.19741 -0.00028687587 -0.00032142391 -0.00031189653 -0.00022730719 -507.19741 0 326700 -507.19741 -507.19741 -4.3429853e-07 -3.3762154e-07 -4.1473291e-07 -5.5054115e-07 -507.19741 0 326800 -507.19741 -507.19741 6.4270379e-10 6.5532964e-09 1.1312139e-08 -1.5937324e-08 -507.19741 0 326900 -507.19741 -507.19741 2.3934895e-09 2.4941791e-09 -9.5132061e-09 1.4199495e-08 -507.19741 0 326954 -507.19741 -507.19741 -2.7600327e-09 -2.6828062e-09 2.5875334e-10 -5.8560453e-09 -507.19741 0 Loop time of 0.805288 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.197348564 -507.197413213 -507.197413213 Force two-norm initial, final = 0.0967681 5.22792e-12 Force max component initial, final = 0.0746769 4.63072e-12 Final line search alpha, max atom move = 1 4.63072e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70706 | 0.70706 | 0.70706 | 0.0 | 87.80 Neigh | 0.0052073 | 0.0052073 | 0.0052073 | 0.0 | 0.65 Comm | 0.022229 | 0.022229 | 0.022229 | 0.0 | 2.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.06984 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326954 -507.22841 -507.22841 19.299784 170.67421 75.217619 -187.99248 -507.22841 0 327000 -507.22872 -507.22872 -9.3555144 30.48429 6.6260077 -65.176841 -507.22872 0 327100 -507.22873 -507.22873 2.8758273 2.2946795 5.2273267 1.1054756 -507.22873 0 327200 -507.22873 -507.22873 1.9975649 1.7144805 3.5750028 0.70321135 -507.22873 0 327300 -507.22873 -507.22873 -0.25999637 1.1793992 -2.8360355 0.87664717 -507.22873 0 327400 -507.22873 -507.22873 0.011995962 -0.030088979 0.030824355 0.03525251 -507.22873 0 327500 -507.22873 -507.22873 0.0013485253 -0.0057286797 0.014728142 -0.0049538862 -507.22873 0 327600 -507.22873 -507.22873 -5.694917e-07 -0.00010305752 0.00016975803 -6.840899e-05 -507.22873 0 327700 -507.22873 -507.22873 8.9814643e-07 -2.1027839e-05 -6.0996148e-06 2.9821893e-05 -507.22873 0 327800 -507.22873 -507.22873 -1.2090411e-08 -3.7857995e-08 3.7300009e-08 -3.5713247e-08 -507.22873 0 327864 -507.22873 -507.22873 9.3487601e-09 1.2145498e-08 8.7842394e-09 7.1165425e-09 -507.22873 0 Loop time of 0.968978 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.228406722 -507.228730713 -507.228730713 Force two-norm initial, final = 0.223504 1.4541e-11 Force max component initial, final = 0.148652 9.60282e-12 Final line search alpha, max atom move = 1 9.60282e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83956 | 0.83956 | 0.83956 | 0.0 | 86.64 Neigh | 0.016022 | 0.016022 | 0.016022 | 0.0 | 1.65 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 2.82 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08486 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327864 -507.27963 -507.27963 38.411854 318.51057 104.76401 -308.03901 -507.27963 0 327900 -507.28031 -507.28031 -6.8150783 5.8689042 8.7746822 -35.088821 -507.28031 0 328000 -507.28036 -507.28036 1.071538 0.96555954 0.62345126 1.6256034 -507.28036 0 328100 -507.28036 -507.28036 0.074226769 0.23155747 0.064415472 -0.073292636 -507.28036 0 328200 -507.28036 -507.28036 0.00080869112 -0.0030776719 0.0038985997 0.0016051456 -507.28036 0 328300 -507.28036 -507.28036 7.8492126e-08 8.9631702e-06 7.0004519e-06 -1.5728146e-05 -507.28036 0 328386 -507.28036 -507.28036 -1.1412655e-09 -1.1658062e-09 1.6634005e-09 -3.9213907e-09 -507.28036 0 Loop time of 0.545941 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.27963287 -507.280358013 -507.280358013 Force two-norm initial, final = 0.377365 7.31541e-12 Force max component initial, final = 0.251836 3.10063e-12 Final line search alpha, max atom move = 1 3.10063e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4611 | 0.4611 | 0.4611 | 0.0 | 84.46 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 4.07 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 2.93 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.04602 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328386 -507.34939 -507.34939 56.368521 467.64873 121.92505 -420.46822 -507.34939 0 328400 -507.35043 -507.35043 8.3032814 -16.744849 74.933264 -33.278572 -507.35043 0 328500 -507.35061 -507.35061 -6.2320422 -7.9983443 -2.1665355 -8.5312469 -507.35061 0 328600 -507.35063 -507.35063 0.7363188 -0.63690215 1.3877154 1.4581431 -507.35063 0 328700 -507.35063 -507.35063 0.083310572 0.53528362 -0.8500484 0.5646965 -507.35063 0 328800 -507.35063 -507.35063 -0.13493738 -0.18183052 -0.041501807 -0.18147982 -507.35063 0 328900 -507.35063 -507.35063 -0.003102871 -0.0021269362 -0.0042218261 -0.0029598507 -507.35063 0 329000 -507.35063 -507.35063 -0.0011007714 -0.003022922 -0.001139962 0.00086056991 -507.35063 0 329098 -507.35063 -507.35063 -1.2767525e-05 -1.2445893e-05 -1.3909205e-05 -1.1947478e-05 -507.35063 0 Loop time of 0.769767 on 1 procs for 712 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.349387082 -507.350631597 -507.350631597 Force two-norm initial, final = 0.526981 6.19101e-08 Force max component initial, final = 0.36971 1.27158e-08 Final line search alpha, max atom move = 1 1.27158e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6379 | 0.6379 | 0.6379 | 0.0 | 82.87 Neigh | 0.043421 | 0.043421 | 0.043421 | 0.0 | 5.64 Comm | 0.023125 | 0.023125 | 0.023125 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.10 Other | | 0.06441 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329098 -507.43488 -507.43488 48.553115 567.43624 122.89593 -544.67282 -507.43488 0 329100 -507.43502 -507.43502 219.77871 112.40666 242.14382 304.78566 -507.43502 0 329200 -507.4368 -507.4368 14.777563 2.4444043 20.114588 21.773698 -507.4368 0 329300 -507.4368 -507.4368 -1.0842 0.14721262 -0.45676685 -2.9430456 -507.4368 0 329400 -507.4368 -507.4368 0.00011976235 0.0001176646 0.00012491127 0.00011671118 -507.4368 0 329500 -507.4368 -507.4368 5.0154685e-09 1.0107037e-07 1.2725493e-08 -9.8749455e-08 -507.4368 0 329600 -507.4368 -507.4368 -6.8654279e-09 -4.1961121e-09 -8.3032913e-09 -8.0968803e-09 -507.4368 0 329629 -507.4368 -507.4368 -4.8316439e-10 -1.4002158e-09 5.7811217e-10 -6.2738958e-10 -507.4368 0 Loop time of 0.537082 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.434876145 -507.436800763 -507.436800763 Force two-norm initial, final = 0.654084 1.93306e-12 Force max component initial, final = 0.448534 1.10644e-12 Final line search alpha, max atom move = 1 1.10644e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 84.06 Neigh | 0.024761 | 0.024761 | 0.024761 | 0.0 | 4.61 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 2.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.04427 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329629 -507.5335 -507.5335 -8.7242634 579.61857 99.85165 -705.64301 -507.5335 0 329700 -507.53625 -507.53625 -73.522566 -81.118958 -26.480698 -112.96804 -507.53625 0 329800 -507.53639 -507.53639 -33.470314 -40.147923 -28.562228 -31.700793 -507.53639 0 329900 -507.53641 -507.53641 0.11917901 -1.5657836 -3.5344689 5.4577895 -507.53641 0 330000 -507.53641 -507.53641 -0.86912103 2.5375772 -2.4421067 -2.7028336 -507.53641 0 330100 -507.53641 -507.53641 -0.12608898 -0.41669168 0.084598491 -0.046173739 -507.53641 0 330200 -507.53641 -507.53641 0.042065674 -0.49994242 0.77011551 -0.14397607 -507.53641 0 330300 -507.53641 -507.53641 0.059640527 0.2993528 -0.25405264 0.13362141 -507.53641 0 330400 -507.53641 -507.53641 6.4499445e-05 -1.1262341e-05 -4.6318184e-05 0.00025107886 -507.53641 0 330500 -507.53641 -507.53641 8.8709517e-07 5.7683908e-06 3.6771471e-06 -6.7842524e-06 -507.53641 0 330586 -507.53641 -507.53641 -4.883722e-09 -1.3046659e-09 -2.3772418e-09 -1.0969258e-08 -507.53641 0 Loop time of 1.07899 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.533503162 -507.536408229 -507.536408229 Force two-norm initial, final = 0.756888 1.27385e-11 Force max component initial, final = 0.557684 8.67012e-12 Final line search alpha, max atom move = 1 8.67012e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84602 | 0.84602 | 0.84602 | 0.0 | 78.41 Neigh | 0.11351 | 0.11351 | 0.11351 | 0.0 | 10.52 Comm | 0.034561 | 0.034561 | 0.034561 | 0.0 | 3.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.09 Other | | 0.08375 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 247 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 : 330586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330586 -507.6443 -507.6443 -106.11009 504.99287 62.518912 -885.84206 -507.6443 0 330600 -507.64735 -507.64735 38.350459 45.627777 -84.721574 154.14518 -507.64735 0 330700 -507.64808 -507.64808 -31.605775 -63.96675 -54.145178 23.294603 -507.64808 0 330800 -507.64817 -507.64817 -25.441513 -33.976111 -30.958547 -11.389881 -507.64817 0 330900 -507.64818 -507.64818 0.77768226 -0.77504848 -1.8745353 4.9826305 -507.64818 0 331000 -507.64818 -507.64818 0.060343029 1.7440093 -0.42987069 -1.1331095 -507.64818 0 331100 -507.64818 -507.64818 0.16785274 0.39372515 0.080981158 0.028851923 -507.64818 0 331200 -507.64818 -507.64818 -0.045080464 -0.047056965 0.23401119 -0.32219562 -507.64818 0 331300 -507.64818 -507.64818 0.00023239259 0.0015199413 -0.0010549225 0.00023215894 -507.64818 0 331400 -507.64818 -507.64818 -6.8787538e-07 -2.6763232e-06 1.9494591e-06 -1.336762e-06 -507.64818 0 331500 -507.64818 -507.64818 -5.4975027e-09 -7.4418237e-09 5.0440573e-09 -1.4094742e-08 -507.64818 0 331545 -507.64818 -507.64818 -2.5573457e-10 -3.127881e-09 2.21039e-09 1.5028726e-10 -507.64818 0 Loop time of 1.13419 on 1 procs for 959 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 = -507.644299415 -507.648179619 -507.648179619 Force two-norm initial, final = 0.843578 5.57813e-12 Force max component initial, final = 0.699931 2.47027e-12 Final line search alpha, max atom move = 1 2.47027e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85308 | 0.85308 | 0.85308 | 0.0 | 75.21 Neigh | 0.15514 | 0.15514 | 0.15514 | 0.0 | 13.68 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 3.35 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.09 Other | | 0.08672 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 332 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331545 -507.76282 -507.76282 -70.793612 526.65746 79.459623 -818.49792 -507.76282 0 331600 -507.76556 -507.76556 -46.877541 -41.788633 -28.33256 -70.511429 -507.76556 0 331700 -507.76564 -507.76564 5.8343339 2.9760588 2.8746804 11.652263 -507.76564 0 331800 -507.76565 -507.76565 2.6517106 3.5868191 2.1106245 2.2576881 -507.76565 0 331900 -507.76565 -507.76565 0.0031903132 -0.022890069 0.021265298 0.011195711 -507.76565 0 332000 -507.76565 -507.76565 0.00079781837 0.0008893625 0.0011280318 0.00037606086 -507.76565 0 332100 -507.76565 -507.76565 -4.907188e-06 1.1021708e-05 -2.9804361e-05 4.0610888e-06 -507.76565 0 332200 -507.76565 -507.76565 -1.4192699e-09 -9.2756072e-08 8.2975003e-08 5.5232593e-09 -507.76565 0 332300 -507.76565 -507.76565 3.3295816e-09 7.7609876e-09 2.2730463e-09 -4.5289226e-11 -507.76565 0 332363 -507.76565 -507.76565 7.7775648e-11 -3.3817443e-10 1.1493753e-09 -5.7787389e-10 -507.76565 0 Loop time of 0.876155 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762820833 -507.765647086 -507.765647086 Force two-norm initial, final = 0.800841 1.78148e-12 Force max component initial, final = 0.646528 9.0776e-13 Final line search alpha, max atom move = 1 9.0776e-13 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70915 | 0.70915 | 0.70915 | 0.0 | 80.94 Neigh | 0.067767 | 0.067767 | 0.067767 | 0.0 | 7.73 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 3.13 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07077 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332363 -507.87583 -507.87583 -16.450866 517.24495 117.18422 -683.78177 -507.87583 0 332400 -507.87758 -507.87758 -75.741153 -78.929632 -71.449911 -76.843915 -507.87758 0 332500 -507.8777 -507.8777 2.202391 2.7290457 1.1908787 2.6872485 -507.8777 0 332600 -507.8777 -507.8777 1.6669121 0.5549766 2.5702986 1.8754611 -507.8777 0 332700 -507.8777 -507.8777 1.7331767 1.5031282 2.1091127 1.5872892 -507.8777 0 332800 -507.8777 -507.8777 0.033161543 0.065575764 -0.01836024 0.052269106 -507.8777 0 332900 -507.8777 -507.8777 0.040962978 0.1174889 -0.048786115 0.054186151 -507.8777 0 333000 -507.8777 -507.8777 0.083551011 0.029918222 0.11684829 0.10388652 -507.8777 0 333100 -507.8777 -507.8777 -0.0080074858 -0.0084765411 -0.0057533176 -0.0097925987 -507.8777 0 333200 -507.8777 -507.8777 -1.5915748e-06 2.5058284e-06 -6.817706e-06 -4.6284688e-07 -507.8777 0 333300 -507.8777 -507.8777 -3.6205388e-09 -8.2656684e-08 1.7551481e-08 5.4243586e-08 -507.8777 0 333400 -507.8777 -507.8777 1.4619682e-08 4.7755176e-09 2.2228718e-08 1.6854812e-08 -507.8777 0 333405 -507.8777 -507.8777 -1.3284431e-08 -2.4190281e-08 -4.390473e-09 -1.1272539e-08 -507.8777 0 Loop time of 1.05606 on 1 procs for 1042 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 = -507.875828434 -507.87769835 -507.87769835 Force two-norm initial, final = 0.705895 2.30772e-11 Force max component initial, final = 0.540012 1.90978e-11 Final line search alpha, max atom move = 1 1.90978e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90239 | 0.90239 | 0.90239 | 0.0 | 85.45 Neigh | 0.032301 | 0.032301 | 0.032301 | 0.0 | 3.06 Comm | 0.030783 | 0.030783 | 0.030783 | 0.0 | 2.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.10 Other | | 0.08936 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333405 -507.97609 -507.97609 -45.725338 395.34024 140.97818 -673.49443 -507.97609 0 333500 -507.97783 -507.97783 24.801169 32.399498 33.21231 8.7917001 -507.97783 0 333600 -507.97788 -507.97788 -6.6233655 -8.2256386 -6.3357285 -5.3087294 -507.97788 0 333700 -507.97788 -507.97788 -2.4349723 -3.7245318 -3.2023413 -0.37804374 -507.97788 0 333800 -507.97788 -507.97788 0.17183859 0.2925044 0.10088107 0.12213029 -507.97788 0 333900 -507.97788 -507.97788 -3.0554519e-05 0.012501659 -0.0036865131 -0.0089068094 -507.97788 0 334000 -507.97788 -507.97788 1.1555021e-05 3.7591735e-05 -0.00011125187 0.0001083252 -507.97788 0 334100 -507.97788 -507.97788 -8.5850995e-06 -2.267298e-05 1.1722504e-06 -4.2545688e-06 -507.97788 0 334200 -507.97788 -507.97788 -3.9542378e-10 -1.1528241e-08 5.5816579e-10 9.7838043e-09 -507.97788 0 334300 -507.97788 -507.97788 1.1562022e-10 -1.8644574e-09 1.1191533e-09 1.0921647e-09 -507.97788 0 334341 -507.97788 -507.97788 4.8724247e-10 -1.6745004e-09 1.3807659e-09 1.7554619e-09 -507.97788 0 Loop time of 1.0437 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.976086861 -507.977879833 -507.977879833 Force two-norm initial, final = 0.649436 2.95996e-12 Force max component initial, final = 0.531829 1.38645e-12 Final line search alpha, max atom move = 1 1.38645e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82696 | 0.82696 | 0.82696 | 0.0 | 79.23 Neigh | 0.098747 | 0.098747 | 0.098747 | 0.0 | 9.46 Comm | 0.033511 | 0.033511 | 0.033511 | 0.0 | 3.21 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.08334 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 224 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 : 334341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334341 -508.06204 -508.06204 -115.97353 207.46939 154.34632 -709.7363 -508.06204 0 334400 -508.06389 -508.06389 13.248292 54.680601 -57.914897 42.979172 -508.06389 0 334500 -508.064 -508.064 1.1633895 -8.0297489 -12.874659 24.394577 -508.064 0 334600 -508.064 -508.064 -3.2170003 -5.0918761 -5.5232987 0.96417373 -508.064 0 334700 -508.064 -508.064 0.033098284 0.2803447 -0.16261866 -0.018431194 -508.064 0 334800 -508.064 -508.064 0.019880869 0.17442604 -0.30047387 0.18569043 -508.064 0 334900 -508.064 -508.064 0.25469116 0.78462149 0.35958534 -0.38013335 -508.064 0 335000 -508.064 -508.064 -0.089970955 -0.23244984 -0.44960856 0.41214554 -508.064 0 335100 -508.064 -508.064 0.0048395006 -0.014257648 0.018692486 0.010083663 -508.064 0 335200 -508.064 -508.064 9.8251984e-05 0.00010874299 0.00011792729 6.8085675e-05 -508.064 0 335300 -508.064 -508.064 4.3562586e-08 4.7810853e-08 6.2288875e-08 2.058803e-08 -508.064 0 335354 -508.064 -508.064 3.3143251e-08 4.6647531e-08 -2.9358454e-09 5.5718067e-08 -508.064 0 Loop time of 1.14417 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062036285 -508.064000151 -508.064000151 Force two-norm initial, final = 0.621368 5.80702e-11 Force max component initial, final = 0.56038 4.39987e-11 Final line search alpha, max atom move = 1 4.39987e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93633 | 0.93633 | 0.93633 | 0.0 | 81.83 Neigh | 0.075439 | 0.075439 | 0.075439 | 0.0 | 6.59 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 3.07 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.10 Other | | 0.09591 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335354 -508.13319 -508.13319 -186.84946 -34.892884 156.89621 -682.55172 -508.13319 0 335400 -508.13489 -508.13489 8.9388442 -2.206909 20.834582 8.1888594 -508.13489 0 335500 -508.13497 -508.13497 0.34240564 -2.2980937 4.9847869 -1.6594763 -508.13497 0 335600 -508.13497 -508.13497 -0.75937573 -2.8212433 -1.7656022 2.3087183 -508.13497 0 335700 -508.13497 -508.13497 -0.38449753 0.55760697 -0.26618656 -1.444913 -508.13497 0 335800 -508.13497 -508.13497 -0.034546196 -0.025723519 -0.06305355 -0.01486152 -508.13497 0 335857 -508.13497 -508.13497 0.0044130625 -0.00046479035 0.011862758 0.0018412203 -508.13497 0 Loop time of 0.520593 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.133194849 -508.134969097 -508.134969097 Force two-norm initial, final = 0.57721 1.00004e-05 Force max component initial, final = 0.538829 9.36253e-06 Final line search alpha, max atom move = 1 9.36253e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43292 | 0.43292 | 0.43292 | 0.0 | 83.16 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 5.47 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 2.98 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.04306 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335857 -508.18769 -508.18769 -228.18278 -291.37454 143.65262 -536.82641 -508.18769 0 335900 -508.18871 -508.18871 -27.919386 -10.805264 -53.275633 -19.677261 -508.18871 0 336000 -508.18875 -508.18875 -2.6747674 1.7178878 -1.9558446 -7.7863455 -508.18875 0 336100 -508.18875 -508.18875 -0.68247938 0.30166755 -1.3645001 -0.98460556 -508.18875 0 336200 -508.18875 -508.18875 0.031970731 0.12877516 0.064561342 -0.09742431 -508.18875 0 336300 -508.18875 -508.18875 3.0668903e-06 -0.00036282702 -1.5712992e-05 0.00038774068 -508.18875 0 336400 -508.18875 -508.18875 1.8993963e-08 2.1404056e-07 -3.1651544e-07 1.5945676e-07 -508.18875 0 336500 -508.18875 -508.18875 -1.5408912e-08 -1.9818156e-08 -2.8592991e-08 2.1844124e-09 -508.18875 0 336600 -508.18875 -508.18875 -1.4413115e-09 -5.0805831e-09 1.3290255e-09 -5.7237695e-10 -508.18875 0 336621 -508.18875 -508.18875 1.3289149e-09 3.5767056e-09 4.9043468e-10 -8.0395448e-11 -508.18875 0 Loop time of 0.77978 on 1 procs for 764 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.187691424 -508.188752841 -508.188752841 Force two-norm initial, final = 0.510944 4.39167e-12 Force max component initial, final = 0.423708 2.82276e-12 Final line search alpha, max atom move = 1 2.82276e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 85.96 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.45 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 2.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.06717 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336621 -508.22223 -508.22223 -205.76694 -489.15787 151.45778 -279.60073 -508.22223 0 336700 -508.22254 -508.22254 -8.7935539 -0.54125959 -18.296135 -7.5432665 -508.22254 0 336800 -508.22254 -508.22254 -1.1592624 -1.7561053 -1.2527743 -0.46890751 -508.22254 0 336900 -508.22254 -508.22254 0.023596353 -0.22169494 -0.3658069 0.6582909 -508.22254 0 337000 -508.22254 -508.22254 -0.037834876 -0.053370212 0.063207816 -0.12334223 -508.22254 0 337100 -508.22254 -508.22254 -0.028467258 -0.025603639 -0.037730552 -0.022067582 -508.22254 0 337200 -508.22254 -508.22254 -4.8720433e-06 -1.8947126e-05 1.2151421e-05 -7.8204247e-06 -508.22254 0 337300 -508.22254 -508.22254 -2.4870202e-07 -2.2716348e-06 3.6025657e-07 1.1652721e-06 -508.22254 0 337400 -508.22254 -508.22254 3.3321542e-08 -1.3520708e-08 -5.7680327e-09 1.1925337e-07 -508.22254 0 337498 -508.22254 -508.22254 -8.4586681e-09 -9.6354226e-09 -1.0404408e-08 -5.3361734e-09 -508.22254 0 Loop time of 0.906974 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.222227925 -508.222543908 -508.222543908 Force two-norm initial, final = 0.464858 1.361e-11 Force max component initial, final = 0.386011 8.20832e-12 Final line search alpha, max atom move = 1 8.20832e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78463 | 0.78463 | 0.78463 | 0.0 | 86.51 Neigh | 0.015814 | 0.015814 | 0.015814 | 0.0 | 1.74 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.10 Other | | 0.07947 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337498 -508.23387 -508.23387 -115.32531 -570.12608 194.82441 29.325758 -508.23387 0 337500 -508.23393 -508.23393 -18.437754 -17.045814 -4.6231571 -33.644291 -508.23393 0 337600 -508.23397 -508.23397 3.903521 3.3130908 2.7967342 5.600738 -508.23397 0 337700 -508.23397 -508.23397 1.1631554 0.80757278 3.2298175 -0.5479242 -508.23397 0 337800 -508.23397 -508.23397 1.1501147 1.4437364 1.3385042 0.66810341 -508.23397 0 337900 -508.23397 -508.23397 0.012719176 -0.23379642 0.065619944 0.20633401 -508.23397 0 338000 -508.23397 -508.23397 0.017142888 0.0081472827 0.0059641981 0.037317182 -508.23397 0 338100 -508.23397 -508.23397 0.00087449033 0.0015633552 0.00091139135 0.00014872447 -508.23397 0 338200 -508.23397 -508.23397 3.4690322e-05 5.2098849e-05 4.9266522e-05 2.7055945e-06 -508.23397 0 338300 -508.23397 -508.23397 -1.8155229e-07 -1.3445918e-07 -2.2082398e-07 -1.8937371e-07 -508.23397 0 338400 -508.23397 -508.23397 1.3051496e-08 -1.5086796e-09 2.7616573e-08 1.3046595e-08 -508.23397 0 338426 -508.23397 -508.23397 4.2592578e-10 6.4641878e-10 -1.0548807e-09 1.6862392e-09 -508.23397 0 Loop time of 0.934972 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.233866054 -508.233968458 -508.233968458 Force two-norm initial, final = 0.476615 4.22394e-12 Force max component initial, final = 0.449843 1.33035e-12 Final line search alpha, max atom move = 1 1.33035e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81786 | 0.81786 | 0.81786 | 0.0 | 87.47 Neigh | 0.00705 | 0.00705 | 0.00705 | 0.0 | 0.75 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.79 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.08289 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338426 -508.22167 -508.22167 -22.811103 -574.24219 240.75867 265.05021 -508.22167 0 338500 -508.22199 -508.22199 -7.2787819 -7.7718097 -3.4643261 -10.60021 -508.22199 0 338600 -508.22199 -508.22199 0.56006671 -0.20324972 0.73971627 1.1437336 -508.22199 0 338700 -508.22199 -508.22199 0.093728914 0.19054213 -0.079743006 0.17038762 -508.22199 0 338800 -508.22199 -508.22199 0.10638058 0.056786186 0.15423216 0.10812341 -508.22199 0 338900 -508.22199 -508.22199 0.00026087441 0.00019671424 0.00032878646 0.00025712253 -508.22199 0 339000 -508.22199 -508.22199 -2.4367804e-09 1.8433245e-08 -2.1231245e-08 -4.5123404e-09 -508.22199 0 339100 -508.22199 -508.22199 -9.2559514e-09 2.1840487e-09 -1.7104712e-08 -1.284719e-08 -508.22199 0 339120 -508.22199 -508.22199 -1.5496921e-08 -1.4545085e-08 9.1681399e-09 -4.1113817e-08 -508.22199 0 Loop time of 0.69232 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221665813 -508.221988271 -508.221988271 Force two-norm initial, final = 0.53842 3.61711e-11 Force max component initial, final = 0.453063 3.24342e-11 Final line search alpha, max atom move = 1 3.24342e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60121 | 0.60121 | 0.60121 | 0.0 | 86.84 Neigh | 0.0098636 | 0.0098636 | 0.0098636 | 0.0 | 1.42 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 2.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.06062 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339120 -508.1512 -508.1512 220.66756 100.73619 -13.994359 575.26083 -508.1512 0 339200 -508.1522 -508.1522 -2.317029 -5.9954564 4.7609762 -5.7166068 -508.1522 0 339300 -508.1522 -508.1522 -2.0710889 -0.85955736 -7.5419012 2.1881918 -508.1522 0 339400 -508.1522 -508.1522 0.53657986 0.55864993 0.8580399 0.19304975 -508.1522 0 339500 -508.1522 -508.1522 -0.0010042329 -0.0073335809 0.022897131 -0.018576249 -508.1522 0 339600 -508.1522 -508.1522 -7.5719035e-05 0.0018097356 -0.0026246306 0.0005877379 -508.1522 0 339700 -508.1522 -508.1522 -8.505924e-08 -5.9720588e-08 2.1828735e-06 -2.3783306e-06 -508.1522 0 339800 -508.1522 -508.1522 7.2570227e-09 -1.6365643e-09 4.5636048e-08 -2.2228415e-08 -508.1522 0 339900 -508.1522 -508.1522 3.3042337e-09 2.0800737e-08 -3.5375972e-09 -7.3504383e-09 -508.1522 0 340000 -508.1522 -508.1522 9.3507781e-10 8.5199324e-10 -7.3741455e-10 2.6906547e-09 -508.1522 0 340072 -508.1522 -508.1522 -2.0378779e-09 -1.4274511e-09 -3.3108778e-09 -1.3753048e-09 -508.1522 0 Loop time of 0.994704 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.151195204 -508.152202827 -508.152202827 Force two-norm initial, final = 0.479892 3.589e-12 Force max component initial, final = 0.453866 2.61267e-12 Final line search alpha, max atom move = 1 2.61267e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85937 | 0.85937 | 0.85937 | 0.0 | 86.39 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 1.81 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 2.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.08786 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340072 -508.10935 -508.10935 -65.910687 -625.45634 142.52163 285.20266 -508.10935 0 340100 -508.10967 -508.10967 -3.294203 -1.199288 -1.1046387 -7.5786823 -508.10967 0 340200 -508.10969 -508.10969 -1.0900191 0.1116442 -1.6185472 -1.7631542 -508.10969 0 340300 -508.10969 -508.10969 0.60124445 0.4639136 0.80926779 0.53055196 -508.10969 0 340400 -508.10969 -508.10969 0.12054524 0.10565814 0.15570402 0.10027355 -508.10969 0 340500 -508.10969 -508.10969 1.9904327e-05 -4.2497296e-05 7.9058952e-05 2.3151325e-05 -508.10969 0 340600 -508.10969 -508.10969 1.8784542e-08 4.1257004e-08 1.7152073e-08 -2.0554527e-09 -508.10969 0 340601 -508.10969 -508.10969 -1.3421843e-08 5.3957513e-08 -2.0272004e-07 1.08497e-07 -508.10969 0 Loop time of 0.529037 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.109352642 -508.109685162 -508.109685162 Force two-norm initial, final = 0.558421 1.88377e-10 Force max component initial, final = 0.493546 1.59941e-10 Final line search alpha, max atom move = 1 1.59941e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44862 | 0.44862 | 0.44862 | 0.0 | 84.80 Neigh | 0.020071 | 0.020071 | 0.020071 | 0.0 | 3.79 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 2.95 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04409 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 41 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 : 340601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340601 -508.04539 -508.04539 -37.556334 -607.74002 160.16814 334.90288 -508.04539 0 340700 -508.0458 -508.0458 6.4342463 -2.2616563 10.984388 10.580007 -508.0458 0 340800 -508.0458 -508.0458 1.6476033 0.39700395 5.96069 -1.4148839 -508.0458 0 340900 -508.0458 -508.0458 -0.2163041 -0.34548219 -1.0806562 0.77722609 -508.0458 0 341000 -508.0458 -508.0458 0.0049787895 0.045477695 -0.028738261 -0.0018030657 -508.0458 0 341100 -508.0458 -508.0458 4.2334805e-05 0.00040191594 0.00065900522 -0.00093391675 -508.0458 0 341200 -508.0458 -508.0458 8.9827892e-07 2.0134366e-05 -1.50212e-05 -2.4183292e-06 -508.0458 0 341300 -508.0458 -508.0458 7.1995182e-08 1.7456105e-07 -4.0816712e-08 8.2241211e-08 -508.0458 0 341329 -508.0458 -508.0458 -1.4071118e-08 -1.4882468e-08 -1.1156614e-08 -1.6174271e-08 -508.0458 0 Loop time of 0.794699 on 1 procs for 728 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045385857 -508.045799899 -508.045799899 Force two-norm initial, final = 0.567918 2.22261e-11 Force max component initial, final = 0.479555 1.2761e-11 Final line search alpha, max atom move = 1 1.2761e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68053 | 0.68053 | 0.68053 | 0.0 | 85.63 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.58 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 2.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06976 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341329 -507.96498 -507.96498 63.132811 -480.51189 180.33984 489.57049 -507.96498 0 341400 -507.96582 -507.96582 15.757277 37.919458 15.099298 -5.7469246 -507.96582 0 341500 -507.96582 -507.96582 0.32282957 -0.51682956 1.8989093 -0.41359105 -507.96582 0 341600 -507.96582 -507.96582 -1.2232168 -0.88403081 -2.0053439 -0.7802758 -507.96582 0 341700 -507.96582 -507.96582 0.17072995 0.54166284 -1.4829517 1.4534787 -507.96582 0 341800 -507.96582 -507.96582 0.0035796409 0.071694274 0.047568773 -0.10852412 -507.96582 0 341900 -507.96582 -507.96582 1.3799507e-05 -2.9499066e-05 0.00036137063 -0.00029047305 -507.96582 0 342000 -507.96582 -507.96582 -8.2621909e-07 2.1925409e-06 -1.4155707e-06 -3.2556275e-06 -507.96582 0 342100 -507.96582 -507.96582 9.9010438e-09 5.7130614e-09 4.1938163e-09 1.9796254e-08 -507.96582 0 342192 -507.96582 -507.96582 1.8611219e-09 4.475336e-09 -1.6474882e-09 2.7555181e-09 -507.96582 0 Loop time of 0.962051 on 1 procs for 863 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 = -507.964979056 -507.965822514 -507.965822514 Force two-norm initial, final = 0.573389 5.31514e-12 Force max component initial, final = 0.386307 3.53238e-12 Final line search alpha, max atom move = 1 3.53238e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83604 | 0.83604 | 0.83604 | 0.0 | 86.90 Neigh | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.17 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 2.69 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.07815 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342192 -507.88063 -507.88063 220.18225 -245.17571 187.99285 717.72959 -507.88063 0 342200 -507.88203 -507.88203 -510.33042 -591.69333 -480.67187 -458.62607 -507.88203 0 342300 -507.88246 -507.88246 4.5313628 3.881442 3.4431605 6.269486 -507.88246 0 342400 -507.88246 -507.88246 0.87278126 -2.3819357 0.13741988 4.8628596 -507.88246 0 342500 -507.88246 -507.88246 -0.10647609 0.37694335 -1.9539869 1.2576153 -507.88246 0 342600 -507.88246 -507.88246 -0.031501235 -0.037721043 -0.027452508 -0.029330155 -507.88246 0 342700 -507.88246 -507.88246 -3.8389274e-06 7.8816062e-06 -4.8821169e-06 -1.4516271e-05 -507.88246 0 342800 -507.88246 -507.88246 6.182278e-08 9.7829794e-08 4.1975021e-08 4.5663526e-08 -507.88246 0 342899 -507.88246 -507.88246 -2.4747603e-09 -2.0545252e-09 -7.6712646e-10 -4.6026291e-09 -507.88246 0 Loop time of 0.82986 on 1 procs for 707 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 = -507.880625407 -507.88246086 -507.88246086 Force two-norm initial, final = 0.643677 5.63596e-12 Force max component initial, final = 0.566379 3.63188e-12 Final line search alpha, max atom move = 1 3.63188e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71486 | 0.71486 | 0.71486 | 0.0 | 86.14 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 2.27 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 2.61 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.08 Other | | 0.07368 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342899 -507.8059 -507.8059 255.34882 -122.08472 164.93475 723.19642 -507.8059 0 342900 -507.80597 -507.80597 -191.56073 -283.99021 -186.94306 -103.74892 -507.80597 0 343000 -507.80775 -507.80775 -15.844686 -1.9962127 -17.194231 -28.343613 -507.80775 0 343100 -507.80775 -507.80775 0.69977808 1.09938 1.1070318 -0.10707752 -507.80775 0 343200 -507.80775 -507.80775 0.21432457 -0.3509549 0.19779314 0.79613546 -507.80775 0 343300 -507.80775 -507.80775 0.030601542 0.026135556 0.027320459 0.038348612 -507.80775 0 343400 -507.80775 -507.80775 1.7237511e-05 -2.5029208e-06 2.9602167e-05 2.4613287e-05 -507.80775 0 343500 -507.80775 -507.80775 -3.8371698e-09 -3.7362102e-09 -1.0276683e-08 2.5013835e-09 -507.80775 0 343600 -507.80775 -507.80775 -4.5052684e-09 7.9049809e-09 -1.334609e-08 -8.0746964e-09 -507.80775 0 343621 -507.80775 -507.80775 4.0484896e-09 6.8663518e-09 2.5558266e-10 5.0235343e-09 -507.80775 0 Loop time of 0.844308 on 1 procs for 722 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 = -507.805895277 -507.807752661 -507.807752661 Force two-norm initial, final = 0.620901 6.82717e-12 Force max component initial, final = 0.570801 5.42094e-12 Final line search alpha, max atom move = 1 5.42094e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72994 | 0.72994 | 0.72994 | 0.0 | 86.45 Neigh | 0.025244 | 0.025244 | 0.025244 | 0.0 | 2.99 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 2.66 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.0658 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343621 -507.74556 -507.74556 234.22415 -29.146797 134.91203 596.90722 -507.74556 0 343700 -507.74681 -507.74681 -2.55007 -4.5366934 -1.9970571 -1.1164597 -507.74681 0 343800 -507.74681 -507.74681 -1.3139039 -0.043954708 -4.3205252 0.42276829 -507.74681 0 343900 -507.74681 -507.74681 0.14234488 1.3223821 -0.31885891 -0.57648853 -507.74681 0 344000 -507.74681 -507.74681 -0.15003204 -0.12328492 0.24999005 -0.57680125 -507.74681 0 344100 -507.74681 -507.74681 -0.0051813846 -0.0015717552 -0.0049710813 -0.0090013173 -507.74681 0 344172 -507.74681 -507.74681 -1.2981878e-05 -2.2915719e-05 -1.5145516e-05 -8.8439851e-07 -507.74681 0 Loop time of 0.635044 on 1 procs for 551 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.745564971 -507.746810597 -507.746810597 Force two-norm initial, final = 0.504999 2.19987e-08 Force max component initial, final = 0.471231 1.80949e-08 Final line search alpha, max atom move = 1 1.80949e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54695 | 0.54695 | 0.54695 | 0.0 | 86.13 Neigh | 0.018667 | 0.018667 | 0.018667 | 0.0 | 2.94 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 2.70 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05158 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344172 -507.70228 -507.70228 189.01814 39.626868 95.300156 432.1274 -507.70228 0 344200 -507.70287 -507.70287 -0.88733463 -5.0535122 -1.8448973 4.2364057 -507.70287 0 344300 -507.70291 -507.70291 0.048496002 -3.3004495 1.3925168 2.0534207 -507.70291 0 344400 -507.70291 -507.70291 -0.096817919 -0.49017183 -0.08188226 0.28160033 -507.70291 0 344500 -507.70291 -507.70291 0.0014273168 0.0012702361 0.0011198065 0.0018919078 -507.70291 0 344600 -507.70291 -507.70291 -6.8993481e-07 -8.0947879e-07 -7.6666579e-07 -4.9365986e-07 -507.70291 0 344700 -507.70291 -507.70291 -7.4211728e-09 9.5821413e-10 -1.5682389e-08 -7.539343e-09 -507.70291 0 344745 -507.70291 -507.70291 -5.230914e-09 -8.1691876e-09 -4.3934977e-09 -3.1300569e-09 -507.70291 0 Loop time of 0.674495 on 1 procs for 573 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 = -507.702283163 -507.702908864 -507.702908864 Force two-norm initial, final = 0.364309 1.17366e-11 Force max component initial, final = 0.341219 6.45161e-12 Final line search alpha, max atom move = 1 6.45161e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56887 | 0.56887 | 0.56887 | 0.0 | 84.34 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 2.17 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.48 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.07355 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344745 -507.67692 -507.67692 90.256699 7.6164874 40.752873 222.40074 -507.67692 0 344800 -507.67706 -507.67706 5.9544799 7.7390208 5.4072174 4.7172014 -507.67706 0 344900 -507.67707 -507.67707 0.31197652 0.84501209 -0.13328493 0.22420241 -507.67707 0 345000 -507.67707 -507.67707 0.11098768 0.18432341 -0.45186035 0.60049997 -507.67707 0 345100 -507.67707 -507.67707 0.020679636 0.021227993 0.020412712 0.020398203 -507.67707 0 345200 -507.67707 -507.67707 4.7732429e-07 6.44976e-07 4.084977e-07 3.7849917e-07 -507.67707 0 345300 -507.67707 -507.67707 1.8183747e-08 9.9857597e-09 6.9642119e-08 -2.5076638e-08 -507.67707 0 345400 -507.67707 -507.67707 4.9242531e-09 3.8335166e-10 5.4169727e-09 8.972435e-09 -507.67707 0 345488 -507.67707 -507.67707 2.8439732e-09 1.0462483e-09 5.6252811e-09 1.8603902e-09 -507.67707 0 Loop time of 0.840943 on 1 procs for 743 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 = -507.676923233 -507.677068093 -507.677068093 Force two-norm initial, final = 0.183699 4.94398e-12 Force max component initial, final = 0.175645 4.44305e-12 Final line search alpha, max atom move = 1 4.44305e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 87.35 Neigh | 0.0097449 | 0.0097449 | 0.0097449 | 0.0 | 1.16 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.56 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.07428 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345488 -507.66922 -507.66922 -15.707472 -28.563783 -20.403454 1.8448207 -507.66922 0 345500 -507.66924 -507.66924 0.73739928 5.2260176 0.93700328 -3.950823 -507.66924 0 345600 -507.66925 -507.66925 -0.12089765 2.715058 0.66302897 -3.7407799 -507.66925 0 345700 -507.66925 -507.66925 -1.1671416 -3.0769742 -0.23508876 -0.18936192 -507.66925 0 345800 -507.66925 -507.66925 -0.2235333 -1.3117071 0.66586651 -0.024759368 -507.66925 0 345900 -507.66925 -507.66925 4.2218243e-05 -0.0025118824 -0.0048206849 0.0074592221 -507.66925 0 346000 -507.66925 -507.66925 -4.9335413e-05 -1.2178214e-06 -7.613822e-05 -7.0650197e-05 -507.66925 0 346100 -507.66925 -507.66925 -3.4980883e-08 3.3880109e-08 1.3800061e-08 -1.5262282e-07 -507.66925 0 346174 -507.66925 -507.66925 1.8950809e-08 8.6561736e-09 3.2448508e-08 1.5747745e-08 -507.66925 0 Loop time of 0.745984 on 1 procs for 686 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 = -507.669215013 -507.669246932 -507.669246932 Force two-norm initial, final = 0.0382884 3.0978e-11 Force max component initial, final = 0.0225608 2.56287e-11 Final line search alpha, max atom move = 1 2.56287e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65838 | 0.65838 | 0.65838 | 0.0 | 88.26 Neigh | 0.0053818 | 0.0053818 | 0.0053818 | 0.0 | 0.72 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 2.64 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.0617 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 346174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346174 -507.68025 -507.68025 -122.06777 -61.540481 -82.940543 -221.72229 -507.68025 0 346200 -507.68057 -507.68057 3.8897032 -0.79191027 22.193989 -9.7329694 -507.68057 0 346300 -507.68059 -507.68059 -10.214661 -11.985394 -10.590536 -8.0680533 -507.68059 0 346400 -507.68059 -507.68059 -3.6200176 -4.0125113 -3.7004214 -3.14712 -507.68059 0 346500 -507.68059 -507.68059 -2.7113633 -3.0942908 -4.1887228 -0.8510762 -507.68059 0 346600 -507.68059 -507.68059 -0.02586367 -0.077519544 -0.0095145486 0.0094430823 -507.68059 0 346700 -507.68059 -507.68059 -0.0031050032 0.044137213 -0.051311103 -0.0021411192 -507.68059 0 346800 -507.68059 -507.68059 -0.00015808866 -0.00086376238 0.0019090174 -0.001519521 -507.68059 0 346900 -507.68059 -507.68059 9.5904237e-07 -2.5704411e-05 -5.6755966e-05 8.5337504e-05 -507.68059 0 347000 -507.68059 -507.68059 -3.4172583e-09 6.4290683e-09 -9.9633173e-09 -6.7175259e-09 -507.68059 0 347053 -507.68059 -507.68059 -4.8252411e-09 -7.3784913e-09 -4.7336906e-10 -6.6238628e-09 -507.68059 0 Loop time of 0.952701 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.680252935 -507.680594158 -507.680594158 Force two-norm initial, final = 0.208755 9.23639e-12 Force max component initial, final = 0.175122 5.82716e-12 Final line search alpha, max atom move = 1 5.82716e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79716 | 0.79716 | 0.79716 | 0.0 | 83.67 Neigh | 0.045732 | 0.045732 | 0.045732 | 0.0 | 4.80 Comm | 0.028192 | 0.028192 | 0.028192 | 0.0 | 2.96 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.08051 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347053 -507.71079 -507.71079 -179.35424 5.7637144 -136.44514 -407.38128 -507.71079 0 347100 -507.71166 -507.71166 -45.385752 -37.166131 -44.524364 -54.466762 -507.71166 0 347200 -507.71171 -507.71171 -8.2120901 -4.1876861 4.5924194 -25.041004 -507.71171 0 347300 -507.71172 -507.71172 5.8321293 4.2589237 4.7402109 8.4972532 -507.71172 0 347400 -507.71172 -507.71172 0.48972422 -1.3656697 0.53213342 2.3027089 -507.71172 0 347500 -507.71172 -507.71172 -0.21415971 -0.45829828 -0.20495528 0.020774417 -507.71172 0 347600 -507.71172 -507.71172 -0.85092326 -0.70123265 -1.3075002 -0.54403696 -507.71172 0 347700 -507.71172 -507.71172 -0.15440863 -0.26047091 -0.060144129 -0.14261085 -507.71172 0 347800 -507.71172 -507.71172 -0.0086413443 -0.0056240145 -0.0243736 0.0040735817 -507.71172 0 347900 -507.71172 -507.71172 -1.4246966e-05 -1.0061663e-05 -5.0701156e-06 -2.760912e-05 -507.71172 0 348000 -507.71172 -507.71172 -2.187779e-07 1.4343376e-06 -2.4693669e-06 3.786956e-07 -507.71172 0 348049 -507.71172 -507.71172 -5.0020099e-09 -1.4104169e-08 -1.4178105e-08 1.3276244e-08 -507.71172 0 Loop time of 1.12334 on 1 procs for 996 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.710792755 -507.71171839 -507.71171839 Force two-norm initial, final = 0.361887 3.37659e-11 Force max component initial, final = 0.321717 1.11948e-11 Final line search alpha, max atom move = 1 1.11948e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8961 | 0.8961 | 0.8961 | 0.0 | 79.77 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 8.91 Comm | 0.035528 | 0.035528 | 0.035528 | 0.0 | 3.16 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.09 Other | | 0.09043 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 196 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 : 348049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348049 -507.7595 -507.7595 -199.05508 127.76335 -179.24664 -545.68194 -507.7595 0 348100 -507.76099 -507.76099 32.227434 30.759188 34.393862 31.529254 -507.76099 0 348200 -507.76108 -507.76108 4.5075236 4.4987406 3.8107192 5.2131111 -507.76108 0 348300 -507.76109 -507.76109 0.7512844 0.2224302 -0.14240763 2.1738306 -507.76109 0 348400 -507.76109 -507.76109 0.19531451 0.35452693 0.47582615 -0.24440954 -507.76109 0 348500 -507.76109 -507.76109 -0.017443964 -0.11126359 0.071781778 -0.012850082 -507.76109 0 348600 -507.76109 -507.76109 -0.0012234047 -0.0016112609 -0.00097935011 -0.001079603 -507.76109 0 348700 -507.76109 -507.76109 -3.8785365e-07 -6.4544067e-06 2.0106694e-06 3.2801763e-06 -507.76109 0 348800 -507.76109 -507.76109 -3.533861e-08 1.8166822e-08 1.3262499e-07 -2.5680765e-07 -507.76109 0 348873 -507.76109 -507.76109 2.9061671e-09 2.0343826e-09 3.0496162e-09 3.6345023e-09 -507.76109 0 Loop time of 0.889998 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.759504613 -507.761085557 -507.761085557 Force two-norm initial, final = 0.492178 5.04474e-12 Force max component initial, final = 0.430847 2.86961e-12 Final line search alpha, max atom move = 1 2.86961e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72079 | 0.72079 | 0.72079 | 0.0 | 80.99 Neigh | 0.069432 | 0.069432 | 0.069432 | 0.0 | 7.80 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 3.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07147 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348873 -507.82357 -507.82357 -192.30106 246.04319 -216.54217 -606.40419 -507.82357 0 348900 -507.82515 -507.82515 2.0025927 52.030697 -105.13138 59.108462 -507.82515 0 349000 -507.82542 -507.82542 -36.051111 -41.876602 -66.652808 0.37607623 -507.82542 0 349100 -507.82543 -507.82543 0.84809744 -0.63916039 0.89844712 2.2850056 -507.82543 0 349200 -507.82543 -507.82543 -0.98568728 -1.7886073 -0.9207922 -0.24766231 -507.82543 0 349300 -507.82543 -507.82543 0.035402454 -0.0010986652 -0.054288133 0.16159416 -507.82543 0 349400 -507.82543 -507.82543 0.00013498275 0.0028949731 0.0061410196 -0.0086310445 -507.82543 0 349500 -507.82543 -507.82543 -0.0089816939 -0.01367491 -0.028323711 0.015053539 -507.82543 0 349600 -507.82543 -507.82543 1.6540121e-06 0.0001368311 -0.00014023415 8.3650893e-06 -507.82543 0 349700 -507.82543 -507.82543 -1.1762566e-07 -1.6179793e-07 -8.0001286e-08 -1.1107776e-07 -507.82543 0 349800 -507.82543 -507.82543 -3.5088779e-08 -3.7767868e-09 -7.2007778e-08 -2.9481773e-08 -507.82543 0 349865 -507.82543 -507.82543 2.5756592e-09 7.2620976e-09 -2.824251e-09 3.289131e-09 -507.82543 0 Loop time of 1.13753 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.823570219 -507.825432274 -507.825432274 Force two-norm initial, final = 0.572895 6.84453e-12 Force max component initial, final = 0.478674 5.73047e-12 Final line search alpha, max atom move = 1 5.73047e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95323 | 0.95323 | 0.95323 | 0.0 | 83.80 Neigh | 0.052743 | 0.052743 | 0.052743 | 0.0 | 4.64 Comm | 0.033268 | 0.033268 | 0.033268 | 0.0 | 2.92 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.09 Other | | 0.09697 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349865 -507.89372 -507.89372 -40.607179 510.89728 -218.6527 -414.06612 -507.89372 0 349900 -507.89458 -507.89458 -10.888828 -59.016885 -4.4585194 30.808919 -507.89458 0 350000 -507.89462 -507.89462 -2.3267453 -2.2368822 -4.2312462 -0.51210745 -507.89462 0 350100 -507.89462 -507.89462 -2.1906776 -4.6158679 -2.2361555 0.27999051 -507.89462 0 350200 -507.89462 -507.89462 -0.37620745 -0.66069692 -1.0004629 0.53253752 -507.89462 0 350300 -507.89462 -507.89462 -0.185557 -0.15778923 -0.22703791 -0.17184388 -507.89462 0 350400 -507.89462 -507.89462 -0.0017264132 -0.0012955226 -0.0017414821 -0.0021422351 -507.89462 0 350500 -507.89462 -507.89462 -1.127851e-06 8.8390767e-07 1.3306486e-06 -5.5981093e-06 -507.89462 0 350600 -507.89462 -507.89462 -8.0227285e-08 1.0089628e-06 -6.7326055e-07 -5.763841e-07 -507.89462 0 350700 -507.89462 -507.89462 -5.9561984e-09 5.5424741e-09 -1.7113757e-08 -6.2973124e-09 -507.89462 0 350754 -507.89462 -507.89462 -5.9979677e-10 1.3999312e-09 -1.116287e-09 -2.0830345e-09 -507.89462 0 Loop time of 0.910441 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.893716177 -507.894619239 -507.894619239 Force two-norm initial, final = 0.561313 3.52734e-12 Force max component initial, final = 0.403191 1.64405e-12 Final line search alpha, max atom move = 1 1.64405e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7848 | 0.7848 | 0.7848 | 0.0 | 86.20 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 2.51 Comm | 0.026389 | 0.026389 | 0.026389 | 0.0 | 2.90 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.10 Other | | 0.07529 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350754 -507.95537 -507.95537 77.364518 680.24784 -190.08971 -258.06458 -507.95537 0 350800 -507.95576 -507.95576 -33.477454 -27.319002 -37.571036 -35.542323 -507.95576 0 350900 -507.95577 -507.95577 1.3304907 1.3420827 1.2282425 1.421147 -507.95577 0 351000 -507.95577 -507.95577 0.089285882 0.5657608 0.4278613 -0.72576445 -507.95577 0 351100 -507.95577 -507.95577 -0.2482028 -0.11235176 -0.14720981 -0.48504685 -507.95577 0 351200 -507.95577 -507.95577 -0.0046109987 -0.0070507531 -0.0037093072 -0.0030729357 -507.95577 0 351300 -507.95577 -507.95577 -3.1976292e-06 7.599668e-07 3.0680915e-06 -1.3420946e-05 -507.95577 0 351400 -507.95577 -507.95577 -2.639447e-08 -1.1788884e-06 -1.7393438e-06 2.8390488e-06 -507.95577 0 351500 -507.95577 -507.95577 2.7184501e-08 5.803025e-08 6.5922419e-09 1.6931012e-08 -507.95577 0 351600 -507.95577 -507.95577 -4.3007316e-09 -1.3123139e-09 -4.8205666e-09 -6.7693142e-09 -507.95577 0 351640 -507.95577 -507.95577 -4.5796972e-09 -1.0926506e-08 -2.1521788e-09 -6.6040711e-10 -507.95577 0 Loop time of 0.923984 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.955368205 -507.955773714 -507.955773714 Force two-norm initial, final = 0.598098 1.17617e-11 Force max component initial, final = 0.53679 8.6196e-12 Final line search alpha, max atom move = 1 8.6196e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80218 | 0.80218 | 0.80218 | 0.0 | 86.82 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 1.94 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 2.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.07723 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351640 -508.00236 -508.00236 106.5572 695.64784 -152.90205 -223.0742 -508.00236 0 351700 -508.00268 -508.00268 17.369427 4.1913295 23.574084 24.342867 -508.00268 0 351800 -508.00268 -508.00268 -0.44323341 -0.89753562 -0.14854137 -0.28362323 -508.00268 0 351900 -508.00268 -508.00268 -0.40567261 -0.64231085 -0.74418063 0.16947364 -508.00268 0 352000 -508.00268 -508.00268 -0.0015251093 -0.012360251 -0.0020085313 0.009793454 -508.00268 0 352100 -508.00268 -508.00268 5.4065073e-05 1.4811058e-05 9.7234665e-05 5.0149497e-05 -508.00268 0 352200 -508.00268 -508.00268 3.1822792e-07 2.7564114e-07 3.0580064e-07 3.7324197e-07 -508.00268 0 352219 -508.00268 -508.00268 -4.1096769e-08 -2.8656261e-08 -2.0995619e-08 -7.3638426e-08 -508.00268 0 Loop time of 0.643114 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.002359094 -508.002681056 -508.002681056 Force two-norm initial, final = 0.59196 7.04818e-11 Force max component initial, final = 0.548942 5.81178e-11 Final line search alpha, max atom move = 1 5.81178e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55652 | 0.55652 | 0.55652 | 0.0 | 86.54 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 1.92 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 2.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05562 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352219 -508.03385 -508.03385 112.50581 647.31868 -117.2229 -192.57836 -508.03385 0 352300 -508.03412 -508.03412 1.8106781 -0.68978437 5.2861152 0.83570337 -508.03412 0 352400 -508.03412 -508.03412 0.21314499 1.2730827 4.3005991 -4.9342468 -508.03412 0 352500 -508.03412 -508.03412 -0.0014282613 -0.80325941 0.99582196 -0.19684733 -508.03412 0 352600 -508.03412 -508.03412 0.055993682 0.017840903 0.027227458 0.12291269 -508.03412 0 352700 -508.03412 -508.03412 0.015127587 0.0032486546 -0.08282186 0.12495597 -508.03412 0 352800 -508.03412 -508.03412 0.003914379 -0.0031300876 0.016326854 -0.0014536292 -508.03412 0 352900 -508.03412 -508.03412 0.0042714078 0.0062543612 0.00066399943 0.0058958628 -508.03412 0 353000 -508.03412 -508.03412 7.4010515e-08 1.4415115e-07 7.567658e-09 7.0312734e-08 -508.03412 0 353093 -508.03412 -508.03412 1.3835442e-08 2.2832785e-08 -3.1164582e-09 2.1789999e-08 -508.03412 0 Loop time of 0.903371 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.033851663 -508.034119339 -508.034119339 Force two-norm initial, final = 0.543406 2.56548e-11 Force max component initial, final = 0.510812 1.8013e-11 Final line search alpha, max atom move = 1 1.8013e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79297 | 0.79297 | 0.79297 | 0.0 | 87.78 Neigh | 0.0089874 | 0.0089874 | 0.0089874 | 0.0 | 0.99 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.07584 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353093 -508.05012 -508.05012 123.77177 568.66376 -91.788178 -105.56029 -508.05012 0 353100 -508.05022 -508.05022 3.2747461 -3.9565171 -5.5321899 19.312945 -508.05022 0 353200 -508.05025 -508.05025 -1.1924786 -4.8185111 -2.6584784 3.8995536 -508.05025 0 353300 -508.05025 -508.05025 2.273983 2.440565 3.4933237 0.8880603 -508.05025 0 353400 -508.05025 -508.05025 0.10648184 0.75059037 0.90477164 -1.3359165 -508.05025 0 353500 -508.05025 -508.05025 0.03668896 0.34415754 -0.27416927 0.04007861 -508.05025 0 353600 -508.05025 -508.05025 0.018671855 0.020286636 0.015095732 0.020633197 -508.05025 0 353700 -508.05025 -508.05025 0.0034560009 -0.0012938274 0.0085336154 0.0031282147 -508.05025 0 353800 -508.05025 -508.05025 0.00023731304 0.0002287326 0.00020115601 0.00028205051 -508.05025 0 353900 -508.05025 -508.05025 2.4516278e-08 -2.7182951e-07 4.7841432e-07 -1.3303597e-07 -508.05025 0 353966 -508.05025 -508.05025 5.6387097e-09 6.8599765e-09 6.1652932e-09 3.8908593e-09 -508.05025 0 Loop time of 0.918727 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050124511 -508.050250681 -508.050250681 Force two-norm initial, final = 0.463148 1.3972e-11 Force max component initial, final = 0.448751 5.41234e-12 Final line search alpha, max atom move = 1 5.41234e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79582 | 0.79582 | 0.79582 | 0.0 | 86.62 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.16 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 2.77 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.07655 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353966 -508.05054 -508.05054 132.25507 425.32629 -79.050513 50.489438 -508.05054 0 354000 -508.05059 -508.05059 -8.7230256 -10.079721 -5.1225163 -10.96684 -508.05059 0 354100 -508.0506 -508.0506 -0.71143284 -1.1935762 -1.7133206 0.77259828 -508.0506 0 354200 -508.0506 -508.0506 -0.095681916 0.041985865 -0.20771001 -0.1213216 -508.0506 0 354300 -508.0506 -508.0506 -0.76111114 -1.163009 -0.97832402 -0.14200037 -508.0506 0 354357 -508.0506 -508.0506 -0.0048058418 -0.034018613 -0.01961586 0.039216948 -508.0506 0 Loop time of 0.409326 on 1 procs for 391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050536866 -508.050596329 -508.050596329 Force two-norm initial, final = 0.344433 5.99007e-05 Force max component initial, final = 0.335653 3.09514e-05 Final line search alpha, max atom move = 1 3.09514e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35275 | 0.35275 | 0.35275 | 0.0 | 86.18 Neigh | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.57 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 2.76 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Other | | 0.03434 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354357 -508.03408 -508.03408 120.5522 204.08737 -87.260279 244.82951 -508.03408 0 354400 -508.03443 -508.03443 -6.3402248 2.1269023 16.29943 -37.447006 -508.03443 0 354500 -508.03446 -508.03446 0.64355887 -0.76487291 2.4548184 0.24073107 -508.03446 0 354600 -508.03446 -508.03446 -0.52611454 -0.96125011 -0.31837469 -0.29871882 -508.03446 0 354700 -508.03446 -508.03446 -0.15287257 -0.030556232 0.076013265 -0.50407475 -508.03446 0 354800 -508.03446 -508.03446 -0.0011844407 0.0063094571 0.0056946787 -0.015557458 -508.03446 0 354834 -508.03446 -508.03446 -0.00018252755 0.00054244747 -0.00070863675 -0.00038139337 -508.03446 0 Loop time of 0.500456 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.034082793 -508.034455778 -508.034455778 Force two-norm initial, final = 0.271906 1.13119e-06 Force max component initial, final = 0.193228 5.59379e-07 Final line search alpha, max atom move = 1 5.59379e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42424 | 0.42424 | 0.42424 | 0.0 | 84.77 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 4.24 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.04005 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354834 -508.0008 -508.0008 105.73287 -13.989693 -103.18847 434.37677 -508.0008 0 354900 -508.00179 -508.00179 -0.51880458 2.6843703 -6.0417091 1.8009251 -508.00179 0 355000 -508.00181 -508.00181 0.17580935 1.3326078 -0.85593449 0.050754695 -508.00181 0 355100 -508.00181 -508.00181 0.8106066 0.37366281 1.6689705 0.38918646 -508.00181 0 355200 -508.00181 -508.00181 0.53838305 0.31372651 0.89040613 0.4110165 -508.00181 0 355300 -508.00181 -508.00181 0.0045180969 0.023315943 -0.012724258 0.0029626059 -508.00181 0 355400 -508.00181 -508.00181 0.00010931737 0.00013003018 0.00010575062 9.2171306e-05 -508.00181 0 355500 -508.00181 -508.00181 7.2927288e-07 6.2614462e-07 4.7123571e-06 -3.1506831e-06 -508.00181 0 355600 -508.00181 -508.00181 -3.267113e-07 -2.9140679e-07 -5.2495404e-07 -1.6377307e-07 -508.00181 0 355700 -508.00181 -508.00181 4.1280963e-08 1.7356516e-08 9.0485865e-08 1.6000507e-08 -508.00181 0 355799 -508.00181 -508.00181 3.8099909e-10 4.3675885e-10 5.3683757e-10 1.6940084e-10 -508.00181 0 Loop time of 1.04769 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.000796807 -508.00180925 -508.00180925 Force two-norm initial, final = 0.375215 1.99819e-12 Force max component initial, final = 0.342868 4.23817e-13 Final line search alpha, max atom move = 1 4.23817e-13 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89806 | 0.89806 | 0.89806 | 0.0 | 85.72 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 2.97 Comm | 0.02941 | 0.02941 | 0.02941 | 0.0 | 2.81 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.08798 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355799 -507.95171 -507.95171 81.797033 -202.1774 -103.32373 550.89223 -507.95171 0 355800 -507.95177 -507.95177 -99.090819 -96.689821 -76.101596 -124.48104 -507.95177 0 355900 -507.95317 -507.95317 -0.28735587 -0.43123793 -0.42345488 -0.007374795 -507.95317 0 356000 -507.95317 -507.95317 0.49128028 1.4792694 0.67566184 -0.68109038 -507.95317 0 356100 -507.95317 -507.95317 -0.061652061 -0.053682402 -0.07881903 -0.052454751 -507.95317 0 356200 -507.95317 -507.95317 -3.9216415e-05 -3.9069106e-05 -3.9052749e-05 -3.9527389e-05 -507.95317 0 356300 -507.95317 -507.95317 -3.2175183e-08 -4.362845e-08 -2.009601e-08 -3.2801089e-08 -507.95317 0 356372 -507.95317 -507.95317 -8.7079652e-10 -4.4631945e-09 8.6192374e-11 1.7646126e-09 -507.95317 0 Loop time of 0.629226 on 1 procs for 573 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 = -507.951706763 -507.953169568 -507.953169568 Force two-norm initial, final = 0.495944 4.66641e-12 Force max component initial, final = 0.434904 3.52441e-12 Final line search alpha, max atom move = 1 3.52441e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54216 | 0.54216 | 0.54216 | 0.0 | 86.16 Neigh | 0.016069 | 0.016069 | 0.016069 | 0.0 | 2.55 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 2.79 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05275 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356372 -507.88697 -507.88697 32.251015 -367.35367 -98.618298 562.72501 -507.88697 0 356400 -507.88828 -507.88828 25.83722 85.826947 -20.636158 12.32087 -507.88828 0 356500 -507.8884 -507.8884 1.8450094 2.0506719 0.4868978 2.9974583 -507.8884 0 356600 -507.8884 -507.8884 0.018090854 -0.10160598 -0.35222546 0.50810401 -507.8884 0 356700 -507.8884 -507.8884 -0.13134799 0.15346707 -0.38013067 -0.16738037 -507.8884 0 356800 -507.8884 -507.8884 2.5103984e-07 1.8751336e-05 1.3622812e-05 -3.1621028e-05 -507.8884 0 356900 -507.8884 -507.8884 5.1999487e-09 9.576843e-09 -1.0294302e-08 1.6317305e-08 -507.8884 0 356984 -507.8884 -507.8884 -9.1159782e-10 -2.7586552e-09 -1.3618536e-09 1.3857154e-09 -507.8884 0 Loop time of 0.667445 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.886968226 -507.888396344 -507.888396344 Force two-norm initial, final = 0.559444 3.20319e-12 Force max component initial, final = 0.444311 2.17877e-12 Final line search alpha, max atom move = 1 2.17877e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56317 | 0.56317 | 0.56317 | 0.0 | 84.38 Neigh | 0.029704 | 0.029704 | 0.029704 | 0.0 | 4.45 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.88 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Other | | 0.05458 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356984 -507.80645 -507.80645 -25.16709 -513.43592 -97.236516 535.17116 -507.80645 0 357000 -507.80755 -507.80755 -51.506659 -27.827479 -52.705998 -73.9865 -507.80755 0 357100 -507.80773 -507.80773 -9.4990981 -14.969492 -7.7217779 -5.806025 -507.80773 0 357200 -507.80774 -507.80774 3.0175144 6.2024219 1.6620171 1.1881042 -507.80774 0 357300 -507.80774 -507.80774 -1.0262985 -0.97274812 -0.59026665 -1.5158806 -507.80774 0 357400 -507.80774 -507.80774 0.81993316 1.2702664 0.79804427 0.39148877 -507.80774 0 357500 -507.80774 -507.80774 0.010160783 0.12326702 -0.018749542 -0.07403513 -507.80774 0 357537 -507.80774 -507.80774 -0.029079685 -0.020988292 -0.065780215 -0.00047054785 -507.80774 0 Loop time of 0.593546 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.80645135 -507.807737688 -507.807737688 Force two-norm initial, final = 0.610219 6.96751e-05 Force max component initial, final = 0.422601 5.19446e-05 Final line search alpha, max atom move = 1 5.19446e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49266 | 0.49266 | 0.49266 | 0.0 | 83.00 Neigh | 0.034921 | 0.034921 | 0.034921 | 0.0 | 5.88 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 2.95 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.10 Other | | 0.04776 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 75 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 : 357537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357537 -507.71279 -507.71279 -34.262381 -595.58835 -91.070033 583.87124 -507.71279 0 357600 -507.71434 -507.71434 -16.620876 -12.877632 -13.901289 -23.083708 -507.71434 0 357700 -507.71438 -507.71438 0.61391594 1.7384006 0.57777344 -0.47442626 -507.71438 0 357800 -507.71438 -507.71438 -0.45714545 -0.35847834 -0.40821887 -0.60473915 -507.71438 0 357900 -507.71438 -507.71438 0.00063699292 -0.005916609 0.0013843239 0.0064432638 -507.71438 0 358000 -507.71438 -507.71438 -0.00045042664 -0.00035635565 -0.00036964632 -0.00062527795 -507.71438 0 358100 -507.71438 -507.71438 -4.794888e-07 -9.0953392e-07 -1.3049613e-06 7.7602886e-07 -507.71438 0 358200 -507.71438 -507.71438 -1.7747437e-10 -3.221937e-09 -4.5090035e-09 7.1985174e-09 -507.71438 0 358235 -507.71438 -507.71438 1.506608e-09 3.3338574e-09 1.6380728e-09 -4.5210622e-10 -507.71438 0 Loop time of 0.717819 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.712791666 -507.714381285 -507.714381285 Force two-norm initial, final = 0.683651 4.31682e-12 Force max component initial, final = 0.470341 2.63364e-12 Final line search alpha, max atom move = 1 2.63364e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6153 | 0.6153 | 0.6153 | 0.0 | 85.72 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 2.99 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.0598 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358235 -507.61425 -507.61425 27.744373 -572.99967 -85.558022 741.79081 -507.61425 0 358300 -507.61689 -507.61689 11.966171 45.279077 -34.213021 24.832457 -507.61689 0 358400 -507.61691 -507.61691 -3.1628084 -6.6723459 -1.239345 -1.5767344 -507.61691 0 358500 -507.61691 -507.61691 0.43999525 0.36902195 0.046508399 0.90445542 -507.61691 0 358600 -507.61691 -507.61691 -0.12953264 0.27927919 0.2086716 -0.8765487 -507.61691 0 358700 -507.61691 -507.61691 -0.0063218616 -0.037104085 0.01043249 0.0077060102 -507.61691 0 358800 -507.61691 -507.61691 4.5622671e-05 -0.00013237953 0.00037498112 -0.00010573358 -507.61691 0 358900 -507.61691 -507.61691 4.7062061e-08 -8.5090821e-07 5.477153e-08 9.3732286e-07 -507.61691 0 359000 -507.61691 -507.61691 -8.02884e-09 8.2567483e-09 -6.8869881e-08 3.6526613e-08 -507.61691 0 359042 -507.61691 -507.61691 -5.1168149e-09 -2.4265081e-09 -3.8305291e-09 -9.0934074e-09 -507.61691 0 Loop time of 0.782094 on 1 procs for 807 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 = -507.614248385 -507.61691462 -507.61691462 Force two-norm initial, final = 0.773194 1.04192e-11 Force max component initial, final = 0.585848 7.18075e-12 Final line search alpha, max atom move = 1 7.18075e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67816 | 0.67816 | 0.67816 | 0.0 | 86.71 Neigh | 0.015825 | 0.015825 | 0.015825 | 0.0 | 2.02 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 2.81 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.10 Other | | 0.06523 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359042 -507.52222 -507.52222 37.160232 -558.2973 -104.66008 774.43807 -507.52222 0 359100 -507.52511 -507.52511 12.291141 14.061138 12.99022 9.822066 -507.52511 0 359200 -507.52517 -507.52517 0.22556159 -1.0777836 -0.33705772 2.0915261 -507.52517 0 359300 -507.52517 -507.52517 -0.50841175 0.82436796 1.5636496 -3.9132528 -507.52517 0 359400 -507.52517 -507.52517 -0.05200821 0.12664405 -0.31408472 0.031416032 -507.52517 0 359500 -507.52517 -507.52517 0.00071255433 0.039829013 -0.0088979766 -0.028793373 -507.52517 0 359600 -507.52517 -507.52517 0.00021421494 0.00016941674 0.00030681693 0.00016641115 -507.52517 0 359700 -507.52517 -507.52517 2.9238509e-07 3.5606826e-07 -4.1936827e-07 9.4045528e-07 -507.52517 0 359800 -507.52517 -507.52517 -1.1252612e-08 -4.3100413e-08 4.451945e-08 -3.5176875e-08 -507.52517 0 359838 -507.52517 -507.52517 -6.5121558e-09 -6.7026322e-09 -2.6817342e-09 -1.0152101e-08 -507.52517 0 Loop time of 0.813223 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.522218587 -507.525168501 -507.525168501 Force two-norm initial, final = 0.791141 1.14308e-11 Force max component initial, final = 0.611746 8.01842e-12 Final line search alpha, max atom move = 1 8.01842e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69899 | 0.69899 | 0.69899 | 0.0 | 85.95 Neigh | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.74 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 2.82 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.06807 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359838 -507.44015 -507.44015 -11.998651 -548.95336 -127.20341 640.16082 -507.44015 0 359900 -507.4422 -507.4422 -28.926098 -41.78268 -1.1519806 -43.843634 -507.4422 0 360000 -507.44225 -507.44225 1.240963 1.2372466 0.17012728 2.3155151 -507.44225 0 360100 -507.44225 -507.44225 -0.30536778 -0.16664186 -0.30640258 -0.44305891 -507.44225 0 360200 -507.44225 -507.44225 0.011035204 0.04620907 0.042904655 -0.056008114 -507.44225 0 360300 -507.44225 -507.44225 -0.0022171075 -0.0023887783 -0.001571829 -0.0026907152 -507.44225 0 360400 -507.44225 -507.44225 -1.435682e-05 -2.7717202e-05 -1.2646451e-05 -2.706809e-06 -507.44225 0 360500 -507.44225 -507.44225 -7.1784016e-08 1.0713789e-06 -8.0582516e-07 -4.8090574e-07 -507.44225 0 360600 -507.44225 -507.44225 3.5848266e-08 3.5053189e-07 -2.3267172e-07 -1.0315363e-08 -507.44225 0 360700 -507.44225 -507.44225 7.718167e-10 2.8166137e-09 -6.3486451e-10 1.3370086e-10 -507.44225 0 360763 -507.44225 -507.44225 -2.0406876e-09 1.6659801e-09 -1.9576194e-09 -5.8304233e-09 -507.44225 0 Loop time of 0.922627 on 1 procs for 925 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 = -507.440148804 -507.442252734 -507.442252734 Force two-norm initial, final = 0.700651 5.25269e-12 Force max component initial, final = 0.505786 4.60605e-12 Final line search alpha, max atom move = 1 4.60605e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79646 | 0.79646 | 0.79646 | 0.0 | 86.32 Neigh | 0.022996 | 0.022996 | 0.022996 | 0.0 | 2.49 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 2.81 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.07621 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360763 -507.36876 -507.36876 -15.1413 -438.72137 -124.36009 517.65756 -507.36876 0 360800 -507.37011 -507.37011 -13.548323 -1.1589978 -22.744031 -16.741941 -507.37011 0 360900 -507.37018 -507.37018 -0.98629683 -1.06202 -1.571994 -0.32487646 -507.37018 0 361000 -507.37018 -507.37018 -1.1950568 -1.5139009 -1.0580794 -1.01319 -507.37018 0 361100 -507.37018 -507.37018 0.00093251968 0.0020331485 0.00094428632 -0.00017987576 -507.37018 0 361200 -507.37018 -507.37018 -1.2168895e-07 -2.8623261e-07 7.4558236e-08 -1.5339249e-07 -507.37018 0 361300 -507.37018 -507.37018 3.5698255e-08 -2.835485e-08 5.6763264e-08 7.8686352e-08 -507.37018 0 361327 -507.37018 -507.37018 -3.8559834e-09 -4.776962e-09 -4.5422861e-09 -2.2487021e-09 -507.37018 0 Loop time of 0.557831 on 1 procs for 564 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 = -507.368762611 -507.370178685 -507.370178685 Force two-norm initial, final = 0.567964 1.07663e-11 Force max component initial, final = 0.409064 3.77585e-12 Final line search alpha, max atom move = 1 3.77585e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48084 | 0.48084 | 0.48084 | 0.0 | 86.20 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 2.48 Comm | 0.015639 | 0.015639 | 0.015639 | 0.0 | 2.80 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04691 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361327 -507.311 -507.311 14.335445 -269.94015 -105.34645 418.29294 -507.311 0 361400 -507.3119 -507.3119 26.213729 78.690678 -5.0045313 4.9550391 -507.3119 0 361500 -507.31191 -507.31191 -2.4993221 -1.6994186 -2.2946986 -3.5038489 -507.31191 0 361600 -507.31191 -507.31191 -0.34258508 0.81264808 -0.18270619 -1.6576971 -507.31191 0 361700 -507.31191 -507.31191 -0.079693696 -0.031971649 -0.075334086 -0.13177535 -507.31191 0 361800 -507.31191 -507.31191 -0.0039155015 -0.0052305719 -0.0040024603 -0.0025134724 -507.31191 0 361900 -507.31191 -507.31191 -0.00014297822 -0.00017157302 -8.7402833e-05 -0.00016995882 -507.31191 0 362000 -507.31191 -507.31191 -6.2171142e-06 -7.8271708e-06 -1.4510853e-06 -9.3730866e-06 -507.31191 0 362100 -507.31191 -507.31191 6.4942459e-09 -2.1976429e-07 1.8742446e-07 5.1822566e-08 -507.31191 0 362200 -507.31191 -507.31191 -2.1030149e-08 -2.7806321e-08 -2.4876699e-08 -1.0407426e-08 -507.31191 0 362262 -507.31191 -507.31191 -9.0432097e-10 2.7056274e-09 -9.7476617e-11 -5.3211137e-09 -507.31191 0 Loop time of 0.899266 on 1 procs for 935 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 = -507.311002891 -507.31190758 -507.31190758 Force two-norm initial, final = 0.421734 6.34319e-12 Force max component initial, final = 0.33059 4.2053e-12 Final line search alpha, max atom move = 1 4.2053e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 87.40 Neigh | 0.012107 | 0.012107 | 0.012107 | 0.0 | 1.35 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 2.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07503 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362262 -507.2696 -507.2696 53.726803 -93.71932 -74.42273 329.32246 -507.2696 0 362300 -507.27008 -507.27008 55.47153 3.2763651 5.2032664 157.93496 -507.27008 0 362400 -507.27011 -507.27011 0.64001718 0.63646832 0.1999061 1.0836771 -507.27011 0 362500 -507.27011 -507.27011 0.24121407 0.26111026 0.020225587 0.44230636 -507.27011 0 362600 -507.27011 -507.27011 0.0027998285 0.0019504403 0.003400683 0.0030483623 -507.27011 0 362700 -507.27011 -507.27011 1.7093797e-07 1.2868519e-06 4.1630895e-07 -1.1903469e-06 -507.27011 0 362800 -507.27011 -507.27011 3.7709161e-08 5.7965396e-08 7.8122241e-08 -2.2960153e-08 -507.27011 0 362900 -507.27011 -507.27011 1.8692765e-08 1.6958453e-08 2.8572509e-08 1.0547334e-08 -507.27011 0 363000 -507.27011 -507.27011 2.0946605e-08 5.783427e-08 1.7939381e-08 -1.2933837e-08 -507.27011 0 363068 -507.27011 -507.27011 -5.3271279e-09 -1.3836646e-08 -3.1328718e-09 9.8813451e-10 -507.27011 0 Loop time of 0.813263 on 1 procs for 806 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 = -507.269595877 -507.270106229 -507.270106229 Force two-norm initial, final = 0.292062 1.12989e-11 Force max component initial, final = 0.26031 1.09385e-11 Final line search alpha, max atom move = 1 1.09385e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7009 | 0.7009 | 0.7009 | 0.0 | 86.18 Neigh | 0.018829 | 0.018829 | 0.018829 | 0.0 | 2.32 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.06925 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363068 -507.24563 -507.24563 61.622569 4.1924979 -38.68568 219.36089 -507.24563 0 363100 -507.2458 -507.2458 -3.6738434 45.820644 -54.79858 -2.043594 -507.2458 0 363200 -507.24582 -507.24582 0.20652185 -1.9583297 -0.023718833 2.6016141 -507.24582 0 363300 -507.24582 -507.24582 0.35188961 0.28560586 0.25209963 0.51796336 -507.24582 0 363400 -507.24582 -507.24582 -0.0013837319 0.0026878221 -0.012073894 0.0052348764 -507.24582 0 363500 -507.24582 -507.24582 1.6511571e-05 1.3086388e-05 1.6202529e-05 2.0245796e-05 -507.24582 0 363600 -507.24582 -507.24582 -5.302388e-08 -7.7137966e-09 -9.005313e-08 -6.1304713e-08 -507.24582 0 363624 -507.24582 -507.24582 -2.9988408e-09 -4.5057626e-09 -7.3107824e-09 2.8200225e-09 -507.24582 0 Loop time of 0.557923 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.24563131 -507.245820088 -507.245820088 Force two-norm initial, final = 0.183823 1.29649e-11 Force max component initial, final = 0.173416 5.78017e-12 Final line search alpha, max atom move = 1 5.78017e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4786 | 0.4786 | 0.4786 | 0.0 | 85.78 Neigh | 0.015443 | 0.015443 | 0.015443 | 0.0 | 2.77 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.89 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.0471 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363624 -507.23845 -507.23845 42.100697 42.215475 -3.4014433 87.488061 -507.23845 0 363700 -507.23847 -507.23847 -0.30244464 0.1399512 -0.86829596 -0.17898916 -507.23847 0 363800 -507.23847 -507.23847 0.0021261586 0.12896185 0.22134634 -0.34392971 -507.23847 0 363900 -507.23847 -507.23847 0.40123715 0.040262122 0.43583085 0.72761846 -507.23847 0 363951 -507.23847 -507.23847 -0.054122794 -0.11189576 -0.056702395 0.0062297759 -507.23847 0 Loop time of 0.336079 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 = -507.238450834 -507.238470755 -507.238470755 Force two-norm initial, final = 0.0781326 0.00013409 Force max component initial, final = 0.069171 8.84709e-05 Final line search alpha, max atom move = 1 8.84709e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29368 | 0.29368 | 0.29368 | 0.0 | 87.38 Neigh | 0.0033319 | 0.0033319 | 0.0033319 | 0.0 | 0.99 Comm | 0.0093434 | 0.0093434 | 0.0093434 | 0.0 | 2.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.10 Other | | 0.02932 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363951 -507.24863 -507.24863 15.798979 75.442969 28.697727 -56.74376 -507.24863 0 364000 -507.2487 -507.2487 -0.072978526 0.26551431 -0.21476317 -0.26968671 -507.2487 0 364100 -507.2487 -507.2487 0.49586809 1.1443212 0.46470947 -0.12142641 -507.2487 0 364200 -507.2487 -507.2487 0.091027997 0.18818352 0.12037127 -0.035470794 -507.2487 0 364300 -507.2487 -507.2487 0.018911931 0.0058648327 -0.006375676 0.057246636 -507.2487 0 364400 -507.2487 -507.2487 0.015723789 0.004050927 0.017226559 0.02589388 -507.2487 0 364500 -507.2487 -507.2487 0.0026387219 0.0084539914 0.0024674048 -0.0030052304 -507.2487 0 364600 -507.2487 -507.2487 1.6812334e-05 0.0001060866 4.0536569e-06 -5.9703254e-05 -507.2487 0 364700 -507.2487 -507.2487 -2.0441221e-05 -2.1614399e-05 -2.0033757e-05 -1.9675505e-05 -507.2487 0 364800 -507.2487 -507.2487 -8.0524649e-09 -2.064336e-08 1.1165653e-08 -1.4679688e-08 -507.2487 0 364900 -507.2487 -507.2487 4.9203067e-09 7.4304793e-09 1.4749676e-09 5.8554732e-09 -507.2487 0 364925 -507.2487 -507.2487 6.9624361e-09 8.7513247e-09 9.8788641e-09 2.2571196e-09 -507.2487 0 Loop time of 1.14068 on 1 procs for 974 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 = -507.248626718 -507.248699989 -507.248699989 Force two-norm initial, final = 0.087748 1.08216e-11 Force max component initial, final = 0.0596505 7.81077e-12 Final line search alpha, max atom move = 1 7.81077e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97837 | 0.97837 | 0.97837 | 0.0 | 85.77 Neigh | 0.0066001 | 0.0066001 | 0.0066001 | 0.0 | 0.58 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 2.41 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.08 Other | | 0.1271 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364925 -507.27813 -507.27813 -1.7116819 140.67254 56.346699 -202.15428 -507.27813 0 365000 -507.27849 -507.27849 4.2384603 3.0285048 4.2015266 5.4853495 -507.27849 0 365100 -507.27849 -507.27849 -0.29846677 -1.2540907 0.81191404 -0.45322364 -507.27849 0 365200 -507.27849 -507.27849 -0.020341768 0.23592941 0.23661061 -0.53356532 -507.27849 0 365300 -507.27849 -507.27849 -0.36370498 -0.39281496 -0.33664657 -0.3616534 -507.27849 0 365400 -507.27849 -507.27849 0.00091336872 5.8948513e-05 0.0081388905 -0.0054577328 -507.27849 0 365500 -507.27849 -507.27849 9.9271377e-08 7.3575783e-07 1.3131384e-06 -1.7510821e-06 -507.27849 0 365600 -507.27849 -507.27849 -1.1593889e-08 -1.475976e-08 -1.1392756e-08 -8.6291521e-09 -507.27849 0 365700 -507.27849 -507.27849 -6.3512578e-09 -2.789468e-09 -4.7467987e-09 -1.1517507e-08 -507.27849 0 365724 -507.27849 -507.27849 -9.8503153e-09 -6.985122e-09 -2.1137363e-08 -1.4284606e-09 -507.27849 0 Loop time of 1.3123 on 1 procs for 799 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.278134597 -507.278488664 -507.278488664 Force two-norm initial, final = 0.215572 1.83814e-11 Force max component initial, final = 0.159833 1.67108e-11 Final line search alpha, max atom move = 1 1.67108e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 82.40 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 0.93 Comm | 0.050202 | 0.050202 | 0.050202 | 0.0 | 3.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.07 Other | | 0.1675 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365724 -507.32739 -507.32739 14.173904 285.42858 79.341759 -322.24863 -507.32739 0 365800 -507.32813 -507.32813 -26.393782 -11.887251 -36.484224 -30.809871 -507.32813 0 365900 -507.32816 -507.32816 -16.879705 -17.396069 -16.917054 -16.325991 -507.32816 0 366000 -507.32816 -507.32816 -0.16403969 -1.9708557 -0.81770711 2.2964437 -507.32816 0 366100 -507.32816 -507.32816 0.19106367 -1.9407328 2.1152107 0.39871306 -507.32816 0 366200 -507.32816 -507.32816 -0.0040808818 -0.098115594 0.010432774 0.075440174 -507.32816 0 366300 -507.32816 -507.32816 0.00060774565 -0.0049439606 0.0019302066 0.004836991 -507.32816 0 366400 -507.32816 -507.32816 9.7179394e-05 -0.00014205233 0.00014374934 0.00028984117 -507.32816 0 366500 -507.32816 -507.32816 1.6222304e-07 1.2331881e-07 4.9627016e-07 -1.3291984e-07 -507.32816 0 366600 -507.32816 -507.32816 -1.3883172e-08 1.8213983e-08 -9.9216694e-09 -4.994183e-08 -507.32816 0 366608 -507.32816 -507.32816 1.0620725e-09 -1.8025922e-08 8.3959664e-09 1.2816173e-08 -507.32816 0 Loop time of 1.23086 on 1 procs for 884 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 = -507.327390707 -507.328160228 -507.328160228 Force two-norm initial, final = 0.364971 1.89634e-11 Force max component initial, final = 0.25476 1.4248e-11 Final line search alpha, max atom move = 1 1.4248e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 83.27 Neigh | 0.083318 | 0.083318 | 0.083318 | 0.0 | 6.77 Comm | 0.032695 | 0.032695 | 0.032695 | 0.0 | 2.66 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.08 Other | | 0.0885 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 160 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 : 366608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366608 -507.39468 -507.39468 35.184345 439.28073 95.919797 -429.64749 -507.39468 0 366700 -507.39596 -507.39596 -3.1839812 21.770228 -32.139963 0.81779147 -507.39596 0 366800 -507.39596 -507.39596 -1.5511669 -3.409688 0.53388253 -1.7776954 -507.39596 0 366900 -507.39596 -507.39596 -0.62703138 0.20789915 -1.0119616 -1.0770317 -507.39596 0 367000 -507.39596 -507.39596 -0.014987576 0.031313824 -0.069247208 -0.007029346 -507.39596 0 367100 -507.39596 -507.39596 0.0011743674 0.0018784217 0.00058479343 0.001059887 -507.39596 0 367200 -507.39596 -507.39596 -5.1076162e-06 1.722374e-05 1.2816745e-05 -4.5363334e-05 -507.39596 0 367300 -507.39596 -507.39596 -9.041169e-08 -4.400009e-07 2.6823712e-07 -9.9471292e-08 -507.39596 0 367400 -507.39596 -507.39596 -7.6675378e-09 -8.2720924e-09 -7.5337904e-09 -7.1967305e-09 -507.39596 0 367408 -507.39596 -507.39596 7.9504264e-10 3.5822607e-09 -2.4938007e-09 1.2966679e-09 -507.39596 0 Loop time of 1.30533 on 1 procs for 800 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 = -507.394678331 -507.395960506 -507.395960506 Force two-norm initial, final = 0.513171 4.79057e-12 Force max component initial, final = 0.347235 2.83089e-12 Final line search alpha, max atom move = 1 2.83089e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 87.90 Neigh | 0.026998 | 0.026998 | 0.026998 | 0.0 | 2.07 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 1.95 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.1045 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 53 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 : 367408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367408 -507.47728 -507.47728 35.35189 548.49069 103.13973 -545.57475 -507.47728 0 367500 -507.47918 -507.47918 -26.007663 -34.186545 -5.3906275 -38.445815 -507.47918 0 367600 -507.4792 -507.4792 4.5846652 5.0976649 3.8306858 4.8256448 -507.4792 0 367700 -507.4792 -507.4792 1.5145001 3.870049 0.65558868 0.017862512 -507.4792 0 367800 -507.4792 -507.4792 -0.47530583 -0.4874807 -0.15063269 -0.7878041 -507.4792 0 367900 -507.4792 -507.4792 -0.0020715939 -0.0019808051 -0.0013421085 -0.002891868 -507.4792 0 368000 -507.4792 -507.4792 4.8602005e-06 -1.1019117e-05 -1.0184344e-05 3.5784063e-05 -507.4792 0 368100 -507.4792 -507.4792 6.6609034e-08 2.3932964e-08 2.6819524e-07 -9.2301101e-08 -507.4792 0 368197 -507.4792 -507.4792 -1.0484228e-08 -6.8083323e-09 -2.3854775e-08 -7.8957747e-10 -507.4792 0 Loop time of 1.05653 on 1 procs for 789 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 = -507.477275705 -507.479203033 -507.479203033 Force two-norm initial, final = 0.641873 2.06829e-11 Force max component initial, final = 0.433495 1.88513e-11 Final line search alpha, max atom move = 1 1.88513e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88728 | 0.88728 | 0.88728 | 0.0 | 83.98 Neigh | 0.047553 | 0.047553 | 0.047553 | 0.0 | 4.50 Comm | 0.027932 | 0.027932 | 0.027932 | 0.0 | 2.64 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.09276 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368197 -507.57293 -507.57293 -18.133551 558.44146 86.987391 -699.8295 -507.57293 0 368200 -507.57379 -507.57379 789.40783 245.05904 1660.0795 463.08492 -507.57379 0 368300 -507.57577 -507.57577 -1.5997137 -0.96463655 -2.2040117 -1.6304927 -507.57577 0 368400 -507.57577 -507.57577 1.2296866 1.2203036 1.0924115 1.3763445 -507.57577 0 368500 -507.57577 -507.57577 0.05789555 0.50450753 -1.2945424 0.96372153 -507.57577 0 368600 -507.57577 -507.57577 -0.064363178 0.46326117 -0.31990458 -0.33644613 -507.57577 0 368700 -507.57577 -507.57577 -0.0066206847 -0.0054256639 -0.008247672 -0.0061887183 -507.57577 0 368800 -507.57577 -507.57577 -2.1304501e-05 -0.00015971041 2.7002808e-05 6.8794097e-05 -507.57577 0 368887 -507.57577 -507.57577 -4.3247327e-05 -3.7468961e-05 -4.4445782e-05 -4.7827238e-05 -507.57577 0 Loop time of 0.850209 on 1 procs for 690 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 = -507.572926431 -507.575774868 -507.575774868 Force two-norm initial, final = 0.741351 6.21465e-08 Force max component initial, final = 0.553006 3.77971e-08 Final line search alpha, max atom move = 1 3.77971e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73009 | 0.73009 | 0.73009 | 0.0 | 85.87 Neigh | 0.0304 | 0.0304 | 0.0304 | 0.0 | 3.58 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 2.65 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.06633 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368887 -507.68021 -507.68021 -72.543001 527.61698 59.960266 -805.20625 -507.68021 0 368900 -507.68268 -507.68268 -194.30717 -160.50363 -258.76818 -163.64971 -507.68268 0 369000 -507.68334 -507.68334 -2.3649402 -1.1719222 -3.1431482 -2.7797503 -507.68334 0 369100 -507.68334 -507.68334 0.11729441 0.12982336 0.66190828 -0.4398484 -507.68334 0 369200 -507.68334 -507.68334 -0.029891156 -0.034695052 0.052461851 -0.10744027 -507.68334 0 369300 -507.68334 -507.68334 0.00089057734 0.0010296193 0.0010931652 0.00054894751 -507.68334 0 369400 -507.68334 -507.68334 3.7881054e-06 5.7044411e-06 4.4810253e-06 1.1788498e-06 -507.68334 0 369500 -507.68334 -507.68334 -6.2656774e-10 -4.7002204e-08 5.3051745e-08 -7.9292439e-09 -507.68334 0 369579 -507.68334 -507.68334 1.089052e-09 8.0804783e-09 -1.6353429e-09 -3.1779796e-09 -507.68334 0 Loop time of 0.979888 on 1 procs for 692 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 = -507.680212912 -507.683337865 -507.683337865 Force two-norm initial, final = 0.793781 7.5705e-12 Force max component initial, final = 0.636122 6.38089e-12 Final line search alpha, max atom move = 1 6.38089e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85087 | 0.85087 | 0.85087 | 0.0 | 86.83 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 3.19 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.07278 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369579 -507.79063 -507.79063 -6.4511416 580.42267 76.060782 -675.83688 -507.79063 0 369600 -507.7923 -507.7923 -71.309213 17.491362 -157.00194 -74.417061 -507.7923 0 369700 -507.79254 -507.79254 -26.971074 -27.957682 -14.605104 -38.350434 -507.79254 0 369800 -507.79257 -507.79257 -0.076976206 2.2523878 0.82334397 -3.3066604 -507.79257 0 369900 -507.79257 -507.79257 -1.5027742 2.088065 -0.81220127 -5.7841864 -507.79257 0 370000 -507.79257 -507.79257 -0.48357304 0.17147755 -0.3744907 -1.247706 -507.79257 0 370100 -507.79257 -507.79257 0.053854893 0.25446532 0.19243331 -0.28533395 -507.79257 0 370200 -507.79257 -507.79257 0.045672005 0.10540344 0.095089012 -0.063476442 -507.79257 0 370300 -507.79257 -507.79257 -0.0087308981 0.080589999 -0.15409385 0.047311155 -507.79257 0 370400 -507.79257 -507.79257 -0.00015847979 -0.00016810537 -0.00018252798 -0.00012480603 -507.79257 0 370500 -507.79257 -507.79257 -1.5979372e-07 -1.7111111e-07 -1.2271681e-07 -1.8555325e-07 -507.79257 0 370600 -507.79257 -507.79257 -2.9782111e-09 7.8964071e-10 -3.1426753e-09 -6.5815988e-09 -507.79257 0 370601 -507.79257 -507.79257 2.2548856e-09 4.7409385e-09 4.2575974e-10 1.5979586e-09 -507.79257 0 Loop time of 1.45818 on 1 procs for 1022 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 = -507.790630872 -507.792570953 -507.792570953 Force two-norm initial, final = 0.728279 4.8514e-12 Force max component initial, final = 0.533791 3.74314e-12 Final line search alpha, max atom move = 1 3.74314e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 79.30 Neigh | 0.12816 | 0.12816 | 0.12816 | 0.0 | 8.79 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 3.29 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.08 Other | | 0.1244 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 188 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 : 370601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370601 -507.89219 -507.89219 21.401133 543.15302 102.19789 -581.14751 -507.89219 0 370700 -507.89356 -507.89356 -34.26187 -55.014057 -32.528932 -15.242622 -507.89356 0 370800 -507.89359 -507.89359 -11.070879 -16.113634 -14.718257 -2.3807464 -507.89359 0 370900 -507.8936 -507.8936 5.1419569 4.6798156 3.3279539 7.4181013 -507.8936 0 371000 -507.8936 -507.8936 0.62041412 0.44432479 1.4550178 -0.038100227 -507.8936 0 371100 -507.8936 -507.8936 -0.031291708 -0.17683372 0.062302234 0.020656364 -507.8936 0 371200 -507.8936 -507.8936 -0.011776485 -0.093637118 0.038480838 0.019826827 -507.8936 0 371300 -507.8936 -507.8936 0.0019822504 -0.002791 -0.00067937891 0.00941713 -507.8936 0 371380 -507.8936 -507.8936 -1.5928057e-07 -1.4090511e-06 9.5782165e-07 -2.661221e-08 -507.8936 0 Loop time of 1.25763 on 1 procs for 779 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 = -507.892190357 -507.893597066 -507.893597066 Force two-norm initial, final = 0.651107 5.06032e-09 Force max component initial, final = 0.458945 1.14933e-09 Final line search alpha, max atom move = 1 1.14933e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90835 | 0.90835 | 0.90835 | 0.0 | 72.23 Neigh | 0.20908 | 0.20908 | 0.20908 | 0.0 | 16.62 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 3.65 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.09331 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 290 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 : 371380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371380 -507.9803 -507.9803 -22.821593 400.99194 124.50988 -593.9666 -507.9803 0 371400 -507.9816 -507.9816 -57.227897 -58.40387 -47.479875 -65.799944 -507.9816 0 371500 -507.98176 -507.98176 0.0021698596 -3.5663954 2.0652432 1.5076618 -507.98176 0 371600 -507.98177 -507.98177 -0.43417773 -0.26374469 -0.79959838 -0.23919012 -507.98177 0 371700 -507.98177 -507.98177 -0.36200946 -0.43597267 -0.34462087 -0.30543483 -507.98177 0 371800 -507.98177 -507.98177 0.025545914 -0.017501038 0.086095973 0.0080428076 -507.98177 0 371900 -507.98177 -507.98177 2.0481021e-05 -0.0001073433 3.179298e-05 0.00013699338 -507.98177 0 372000 -507.98177 -507.98177 2.1927073e-05 -1.9748172e-06 4.9410167e-05 1.8345871e-05 -507.98177 0 372100 -507.98177 -507.98177 -5.9855353e-08 -7.0557017e-08 -5.1831928e-08 -5.7177115e-08 -507.98177 0 372200 -507.98177 -507.98177 -3.5636071e-09 1.5865528e-08 -4.8997536e-09 -2.1656596e-08 -507.98177 0 372231 -507.98177 -507.98177 -6.5020876e-10 1.1256195e-09 3.4865014e-10 -3.4248959e-09 -507.98177 0 Loop time of 1.30089 on 1 procs for 851 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.980304534 -507.981766187 -507.981766187 Force two-norm initial, final = 0.593996 4.62031e-12 Force max component initial, final = 0.469031 2.70495e-12 Final line search alpha, max atom move = 1 2.70495e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 84.76 Neigh | 0.044563 | 0.044563 | 0.044563 | 0.0 | 3.43 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.44 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.07 Other | | 0.1208 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372231 -508.05393 -508.05393 -85.280683 210.94227 146.61821 -613.40254 -508.05393 0 372300 -508.0554 -508.0554 -12.478895 -35.76798 -3.1424199 1.4737136 -508.0554 0 372400 -508.05546 -508.05546 0.37726554 0.70585152 1.5142567 -1.0883116 -508.05546 0 372500 -508.05546 -508.05546 0.2371164 2.2536728 -1.8815523 0.33922871 -508.05546 0 372600 -508.05546 -508.05546 -0.023366599 -0.12327938 0.019984398 0.033195189 -508.05546 0 372700 -508.05546 -508.05546 -1.3610578e-05 -0.0015647332 -0.00070954125 0.0022334427 -508.05546 0 372800 -508.05546 -508.05546 -2.0716326e-06 -2.0877209e-06 -1.8690454e-06 -2.2581314e-06 -508.05546 0 372891 -508.05546 -508.05546 1.3281446e-07 8.3764567e-08 1.6417138e-07 1.5050743e-07 -508.05546 0 Loop time of 0.931161 on 1 procs for 660 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.0539275 -508.055456571 -508.055456571 Force two-norm initial, final = 0.5466 1.89319e-10 Force max component initial, final = 0.484329 1.29605e-10 Final line search alpha, max atom move = 1 1.29605e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77115 | 0.77115 | 0.77115 | 0.0 | 82.82 Neigh | 0.040946 | 0.040946 | 0.040946 | 0.0 | 4.40 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 4.42 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07694 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372891 -508.11214 -508.11214 -131.80259 -9.1824862 155.94615 -542.17142 -508.11214 0 372900 -508.11296 -508.11296 -360.27578 -355.33692 -312.86591 -412.62451 -508.11296 0 373000 -508.11329 -508.11329 1.9040031 -2.9806046 8.1217394 0.5708746 -508.11329 0 373100 -508.1133 -508.1133 -1.4936503 -5.3993224 0.3746936 0.54367794 -508.1133 0 373200 -508.1133 -508.1133 -2.3592745 -1.3900581 -3.6537975 -2.0339678 -508.1133 0 373300 -508.1133 -508.1133 0.054765404 0.14629858 -0.10742692 0.12542455 -508.1133 0 373400 -508.1133 -508.1133 3.6976594e-05 -0.012913417 0.0073415504 0.0056827965 -508.1133 0 373500 -508.1133 -508.1133 3.0540145e-05 -0.0032301914 0.0011671436 0.0021546683 -508.1133 0 373600 -508.1133 -508.1133 5.3161576e-05 -0.0040659757 0.0023633297 0.0018621307 -508.1133 0 373700 -508.1133 -508.1133 1.4090745e-06 1.352196e-06 1.2037103e-06 1.6713172e-06 -508.1133 0 373800 -508.1133 -508.1133 1.7066538e-09 3.9747207e-09 -1.7233346e-10 1.3175743e-09 -508.1133 0 373807 -508.1133 -508.1133 -2.3542232e-09 -3.3081043e-09 6.0154564e-10 -4.356111e-09 -508.1133 0 Loop time of 1.26922 on 1 procs for 916 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 = -508.112137744 -508.11329926 -508.11329926 Force two-norm initial, final = 0.464391 5.94223e-12 Force max component initial, final = 0.428027 3.43926e-12 Final line search alpha, max atom move = 1 3.43926e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 85.66 Neigh | 0.023343 | 0.023343 | 0.023343 | 0.0 | 1.84 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 2.53 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.09 Other | | 0.1251 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373807 -508.15262 -508.15262 -156.79657 -244.39318 138.17986 -364.17639 -508.15262 0 373900 -508.15312 -508.15312 -2.0145857 -2.8908588 -3.4725596 0.31966134 -508.15312 0 374000 -508.15313 -508.15313 0.27885774 2.3744553 1.1819586 -2.7198407 -508.15313 0 374100 -508.15313 -508.15313 -1.507348 -1.3549138 -2.3353449 -0.83178512 -508.15313 0 374200 -508.15313 -508.15313 -0.025864114 -0.078602375 0.10716602 -0.10615599 -508.15313 0 374300 -508.15313 -508.15313 0.0091273579 0.0077199846 0.015156976 0.0045051135 -508.15313 0 374400 -508.15313 -508.15313 1.5627108e-05 -0.00011951708 3.9634373e-05 0.00012676403 -508.15313 0 374500 -508.15313 -508.15313 9.7502243e-08 1.6470797e-07 -6.7933277e-07 8.0713153e-07 -508.15313 0 374553 -508.15313 -508.15313 1.0456179e-08 9.9652644e-09 9.8075446e-09 1.1595729e-08 -508.15313 0 Loop time of 1.23497 on 1 procs for 746 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 = -508.152617016 -508.153126814 -508.153126814 Force two-norm initial, final = 0.37302 1.80774e-11 Force max component initial, final = 0.287463 9.15306e-12 Final line search alpha, max atom move = 1 9.15306e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 83.09 Neigh | 0.062601 | 0.062601 | 0.062601 | 0.0 | 5.07 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 2.21 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.118 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374553 -508.17314 -508.17314 -155.78078 -458.77068 118.75425 -127.32593 -508.17314 0 374600 -508.17324 -508.17324 -2.206874 -1.6379203 -1.5536042 -3.4290975 -508.17324 0 374700 -508.17324 -508.17324 -1.9677462 -1.7131943 -2.9570078 -1.2330365 -508.17324 0 374800 -508.17324 -508.17324 -1.0822322 -0.020629103 -0.79747839 -2.4285892 -508.17324 0 374900 -508.17324 -508.17324 -1.7975079 -1.6118183 -1.9312595 -1.8494459 -508.17324 0 375000 -508.17324 -508.17324 1.3485335 1.3359933 1.9741164 0.73549095 -508.17324 0 375100 -508.17324 -508.17324 0.23828248 0.15011947 0.19895439 0.36577358 -508.17324 0 375200 -508.17324 -508.17324 0.02230622 -0.13124382 0.054776633 0.14338585 -508.17324 0 375300 -508.17324 -508.17324 -1.9444309e-05 -0.00070658932 -0.00070727797 0.0013555344 -508.17324 0 375362 -508.17324 -508.17324 -0.00018497228 -0.00012517833 -0.00013254707 -0.00029719143 -508.17324 0 Loop time of 1.09767 on 1 procs for 809 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.173139005 -508.173241794 -508.173241794 Force two-norm initial, final = 0.388468 2.75963e-07 Force max component initial, final = 0.362083 2.34538e-07 Final line search alpha, max atom move = 1 2.34538e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93463 | 0.93463 | 0.93463 | 0.0 | 85.15 Neigh | 0.012373 | 0.012373 | 0.012373 | 0.0 | 1.13 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 2.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.08 Other | | 0.1246 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375362 -508.17277 -508.17277 -119.37596 -570.77704 117.99439 94.654767 -508.17277 0 375400 -508.17288 -508.17288 1.9699315 3.3331734 -4.4796449 7.0562659 -508.17288 0 375500 -508.17288 -508.17288 0.49103213 -0.33715969 1.6166832 0.1935729 -508.17288 0 375600 -508.17288 -508.17288 0.35793532 0.23399388 0.89476081 -0.054948718 -508.17288 0 375700 -508.17288 -508.17288 0.37179202 0.35480779 0.85633123 -0.095762968 -508.17288 0 375800 -508.17288 -508.17288 4.282622e-05 0.14536589 -0.10945408 -0.035783336 -508.17288 0 375900 -508.17288 -508.17288 -0.0002439416 -0.0002592535 -0.00028610266 -0.00018646862 -508.17288 0 376000 -508.17288 -508.17288 9.695194e-09 -8.1937285e-08 -1.3479272e-08 1.2450214e-07 -508.17288 0 376088 -508.17288 -508.17288 -6.9877275e-10 -7.9413279e-10 -1.2186963e-10 -1.1803158e-09 -508.17288 0 Loop time of 1.09069 on 1 procs for 726 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.172765585 -508.172881325 -508.172881325 Force two-norm initial, final = 0.467068 2.13436e-12 Force max component initial, final = 0.450438 9.3135e-13 Final line search alpha, max atom move = 1 9.3135e-13 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93248 | 0.93248 | 0.93248 | 0.0 | 85.49 Neigh | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 0.38 Comm | 0.039248 | 0.039248 | 0.039248 | 0.0 | 3.60 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.1138 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376088 -508.1514 -508.1514 -82.571153 -607.04161 127.30078 232.02737 -508.1514 0 376100 -508.15163 -508.15163 12.404782 15.228251 10.155664 11.830431 -508.15163 0 376200 -508.15167 -508.15167 1.9959261 1.4028306 4.2261035 0.35884426 -508.15167 0 376300 -508.15167 -508.15167 0.094851058 -0.0067750092 0.12451929 0.16680889 -508.15167 0 376400 -508.15167 -508.15167 0.0085163365 0.0031425755 -0.019420277 0.041826711 -508.15167 0 376500 -508.15167 -508.15167 0.00066426526 0.0022538676 -0.0010028212 0.00074174937 -508.15167 0 376600 -508.15167 -508.15167 -1.2044355e-06 -8.3485212e-07 -1.5007758e-06 -1.2776786e-06 -508.15167 0 376700 -508.15167 -508.15167 2.7936073e-08 -3.7421702e-09 4.3336184e-08 4.4214205e-08 -508.15167 0 376786 -508.15167 -508.15167 -5.3762963e-09 1.5576591e-09 -1.5305549e-08 -2.3809987e-09 -508.15167 0 Loop time of 0.862444 on 1 procs for 698 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 = -508.151400858 -508.151667279 -508.151667279 Force two-norm initial, final = 0.52605 1.24575e-11 Force max component initial, final = 0.479029 1.2076e-11 Final line search alpha, max atom move = 1 1.2076e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74575 | 0.74575 | 0.74575 | 0.0 | 86.47 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 1.16 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 2.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.08104 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376786 -508.08197 -508.08197 233.03856 104.08429 -19.929633 614.96104 -508.08197 0 376800 -508.08304 -508.08304 -14.155568 -1.7184091 -1.5418668 -39.206429 -508.08304 0 376900 -508.08321 -508.08321 0.060985455 -1.3576995 0.054705558 1.4859503 -508.08321 0 377000 -508.08321 -508.08321 2.8707118 3.5539432 1.7916343 3.266558 -508.08321 0 377100 -508.08321 -508.08321 -0.2385698 -1.0107343 0.5722321 -0.2772072 -508.08321 0 377200 -508.08321 -508.08321 0.0093901861 -0.17858964 -0.10112463 0.30788483 -508.08321 0 377297 -508.08321 -508.08321 -0.00049563398 -0.00096576618 0.00015956228 -0.00068069805 -508.08321 0 Loop time of 0.761086 on 1 procs for 511 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.081969835 -508.083211908 -508.083211908 Force two-norm initial, final = 0.514532 1.0278e-06 Force max component initial, final = 0.485264 7.6222e-07 Final line search alpha, max atom move = 1 7.6222e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64484 | 0.64484 | 0.64484 | 0.0 | 84.73 Neigh | 0.033038 | 0.033038 | 0.033038 | 0.0 | 4.34 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.43 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.064 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377297 -508.03169 -508.03169 -120.58563 -668.0118 55.217309 251.03759 -508.03169 0 377300 -508.03179 -508.03179 0.22688412 82.847673 -95.462959 13.295938 -508.03179 0 377400 -508.03199 -508.03199 -3.2707722 -9.6688753 -2.3749354 2.2314942 -508.03199 0 377500 -508.03199 -508.03199 0.0091899266 0.16277571 0.058668915 -0.19387484 -508.03199 0 377600 -508.03199 -508.03199 -6.5399522e-05 -8.7687799e-05 -3.8812801e-05 -6.9697966e-05 -508.03199 0 377700 -508.03199 -508.03199 -6.3696396e-08 7.224011e-06 1.0261135e-05 -1.7676235e-05 -508.03199 0 377800 -508.03199 -508.03199 -7.4715069e-09 -9.788785e-09 8.6701967e-09 -2.1295932e-08 -508.03199 0 377812 -508.03199 -508.03199 -4.5125045e-10 -4.7914033e-09 4.2286933e-08 -3.8849281e-08 -508.03199 0 Loop time of 0.700033 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 = energy tolerance Energy initial, next-to-last, final = -508.031689797 -508.031988626 -508.031988626 Force two-norm initial, final = 0.568645 4.61396e-11 Force max component initial, final = 0.52722 3.33692e-11 Final line search alpha, max atom move = 1 3.33692e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61533 | 0.61533 | 0.61533 | 0.0 | 87.90 Neigh | 0.014965 | 0.014965 | 0.014965 | 0.0 | 2.14 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 2.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05217 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377812 -507.96146 -507.96146 -82.567108 -629.99293 70.0396 312.252 -507.96146 0 377900 -507.96187 -507.96187 1.5296178 3.3875944 1.6140528 -0.41279377 -507.96187 0 378000 -507.96187 -507.96187 1.6669797 1.8310088 -0.39468406 3.5646144 -507.96187 0 378100 -507.96187 -507.96187 0.37440705 0.29924373 0.15854088 0.66543653 -507.96187 0 378200 -507.96187 -507.96187 -0.018408866 -0.17418456 0.093288979 0.025668979 -507.96187 0 378300 -507.96187 -507.96187 -0.01028086 -0.01173083 0.011072882 -0.030184633 -507.96187 0 378400 -507.96187 -507.96187 -0.0003225554 -0.0002260214 -0.00053314922 -0.00020849559 -507.96187 0 378500 -507.96187 -507.96187 -1.215463e-05 -3.7595897e-07 -1.3489056e-05 -2.2598874e-05 -507.96187 0 378600 -507.96187 -507.96187 -2.6907635e-08 -3.6836376e-08 -3.3375979e-08 -1.0510551e-08 -507.96187 0 378675 -507.96187 -507.96187 -5.1153127e-09 -8.9231393e-09 2.4117469e-10 -6.6639736e-09 -507.96187 0 Loop time of 0.989523 on 1 procs for 863 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 = -507.961458439 -507.961871469 -507.961871469 Force two-norm initial, final = 0.563534 1.24364e-11 Force max component initial, final = 0.497189 7.04385e-12 Final line search alpha, max atom move = 1 7.04385e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85061 | 0.85061 | 0.85061 | 0.0 | 85.96 Neigh | 0.015071 | 0.015071 | 0.015071 | 0.0 | 1.52 Comm | 0.041681 | 0.041681 | 0.041681 | 0.0 | 4.21 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.08109 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378675 -507.8785 -507.8785 49.240537 -466.91114 100.0037 514.62906 -507.8785 0 378700 -507.87949 -507.87949 -29.482439 -28.686522 -31.936739 -27.824056 -507.87949 0 378800 -507.87954 -507.87954 0.80768875 0.8958505 0.35317137 1.1740444 -507.87954 0 378900 -507.87954 -507.87954 -1.5603482 -1.9078075 -1.9600532 -0.81318383 -507.87954 0 379000 -507.87954 -507.87954 -0.14974512 -0.1085369 -0.28197803 -0.05872044 -507.87954 0 379100 -507.87954 -507.87954 -0.018576802 -0.030596607 -0.0073618118 -0.017771987 -507.87954 0 379200 -507.87954 -507.87954 -5.3466837e-06 2.8877757e-05 3.0855317e-05 -7.5773124e-05 -507.87954 0 379300 -507.87954 -507.87954 -2.7358606e-07 -3.0766658e-06 -2.0757602e-06 4.3316677e-06 -507.87954 0 379400 -507.87954 -507.87954 -6.2602053e-09 -1.1073876e-09 4.1358335e-08 -5.9031563e-08 -507.87954 0 379500 -507.87954 -507.87954 1.1293549e-08 1.8382424e-08 1.1501545e-08 3.9966792e-09 -507.87954 0 379600 -507.87954 -507.87954 -2.1405022e-09 -2.7827717e-09 -1.0280657e-09 -2.6106693e-09 -507.87954 0 379629 -507.87954 -507.87954 6.5262625e-09 1.0094102e-08 2.2694075e-10 9.2577446e-09 -507.87954 0 Loop time of 1.05444 on 1 procs for 954 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 = -507.878501168 -507.879543099 -507.879543099 Force two-norm initial, final = 0.570299 1.08632e-11 Force max component initial, final = 0.406135 7.96834e-12 Final line search alpha, max atom move = 1 7.96834e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89445 | 0.89445 | 0.89445 | 0.0 | 84.83 Neigh | 0.023334 | 0.023334 | 0.023334 | 0.0 | 2.21 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 2.76 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.10 Other | | 0.1063 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379629 -507.79584 -507.79584 194.74577 -252.85901 117.04792 720.0484 -507.79584 0 379700 -507.79781 -507.79781 20.755518 45.854104 21.67264 -5.2601906 -507.79781 0 379800 -507.79783 -507.79783 2.3811798 6.8420013 1.5797143 -1.2781762 -507.79783 0 379900 -507.79783 -507.79783 0.039851605 0.21174208 -0.17653466 0.084347392 -507.79783 0 380000 -507.79783 -507.79783 0.00073837568 -0.0037427354 -0.014689713 0.020647575 -507.79783 0 380100 -507.79783 -507.79783 3.3165653e-06 1.5958765e-05 -1.6309831e-05 1.0300761e-05 -507.79783 0 380200 -507.79783 -507.79783 -5.8589133e-08 -7.9143143e-08 -7.8345048e-08 -1.8279209e-08 -507.79783 0 380300 -507.79783 -507.79783 -7.0359248e-09 -1.1123169e-08 -2.397472e-10 -9.744858e-09 -507.79783 0 380346 -507.79783 -507.79783 6.2649888e-10 1.666092e-09 -2.8105316e-09 3.0239363e-09 -507.79783 0 Loop time of 1.41489 on 1 procs for 717 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.795842588 -507.797831962 -507.797831962 Force two-norm initial, final = 0.637105 3.74857e-12 Force max component initial, final = 0.568295 2.38651e-12 Final line search alpha, max atom move = 1 2.38651e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1313 | 1.1313 | 1.1313 | 0.0 | 79.96 Neigh | 0.076026 | 0.076026 | 0.076026 | 0.0 | 5.37 Comm | 0.069376 | 0.069376 | 0.069376 | 0.0 | 4.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1372 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380346 -507.72395 -507.72395 208.88541 -157.68252 105.48475 678.854 -507.72395 0 380400 -507.72566 -507.72566 -14.27826 -7.7421905 -2.9345045 -32.158084 -507.72566 0 380500 -507.72568 -507.72568 0.5879295 0.160473 0.21633525 1.3869802 -507.72568 0 380600 -507.72568 -507.72568 0.14288682 -0.43100983 0.023235802 0.83643449 -507.72568 0 380700 -507.72568 -507.72568 -0.48216434 -0.42973881 -0.46304269 -0.55371152 -507.72568 0 380796 -507.72568 -507.72568 -4.4546086e-05 0.0003264066 -0.00082394262 0.00036389777 -507.72568 0 Loop time of 0.524998 on 1 procs for 450 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.723945516 -507.72568462 -507.72568462 Force two-norm initial, final = 0.581912 1.27403e-06 Force max component initial, final = 0.535893 6.50547e-07 Final line search alpha, max atom move = 1 6.50547e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44382 | 0.44382 | 0.44382 | 0.0 | 84.54 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 5.01 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 2.73 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.04003 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380796 -507.66609 -507.66609 207.46336 -38.699958 92.114519 568.97551 -507.66609 0 380800 -507.66656 -507.66656 -531.12142 -745.31194 -1046.2039 198.15162 -507.66656 0 380900 -507.66727 -507.66727 4.9089696 21.425475 10.328653 -17.02722 -507.66727 0 381000 -507.66728 -507.66728 0.53148165 0.22051668 -1.0219922 2.3959205 -507.66728 0 381100 -507.66728 -507.66728 0.80599784 0.70608653 1.9973981 -0.28549113 -507.66728 0 381200 -507.66728 -507.66728 -0.038123197 -0.028534697 -0.081922158 -0.0039127352 -507.66728 0 381300 -507.66728 -507.66728 -0.00052474185 -0.0012869462 -0.00036105526 7.3775936e-05 -507.66728 0 381400 -507.66728 -507.66728 0.0010403896 0.0020395011 -0.00011318222 0.00119485 -507.66728 0 381500 -507.66728 -507.66728 -2.1096489e-06 -7.1072372e-06 9.6639467e-06 -8.8856562e-06 -507.66728 0 381600 -507.66728 -507.66728 -4.3733207e-08 -2.7607112e-08 -4.4328198e-08 -5.926431e-08 -507.66728 0 381615 -507.66728 -507.66728 6.3439493e-09 6.3621273e-09 7.7879647e-09 4.8817558e-09 -507.66728 0 Loop time of 1.14252 on 1 procs for 819 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.666093901 -507.667281347 -507.667281347 Force two-norm initial, final = 0.475963 9.53711e-12 Force max component initial, final = 0.449255 6.1505e-12 Final line search alpha, max atom move = 1 6.1505e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96643 | 0.96643 | 0.96643 | 0.0 | 84.59 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 3.98 Comm | 0.055509 | 0.055509 | 0.055509 | 0.0 | 4.86 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.08 Other | | 0.0741 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381615 -507.6252 -507.6252 177.05838 42.992103 68.33595 419.84709 -507.6252 0 381700 -507.62581 -507.62581 -1.0362019 1.163541 0.12020286 -4.3923495 -507.62581 0 381800 -507.62581 -507.62581 1.4699727 1.8553438 1.5214195 1.0331549 -507.62581 0 381900 -507.62581 -507.62581 0.11829484 0.30052968 0.50368803 -0.4493332 -507.62581 0 382000 -507.62581 -507.62581 -1.301735 -1.2034451 -1.8587534 -0.84300656 -507.62581 0 382100 -507.62581 -507.62581 0.0005869297 -0.011441265 0.0061360468 0.0070660069 -507.62581 0 382200 -507.62581 -507.62581 0.00011351955 9.1526518e-05 0.00013426346 0.00011476868 -507.62581 0 382300 -507.62581 -507.62581 2.6915477e-08 1.6745813e-07 2.907059e-07 -3.7741759e-07 -507.62581 0 382400 -507.62581 -507.62581 -3.676847e-08 -2.2670764e-08 -5.7280113e-08 -3.0354534e-08 -507.62581 0 382434 -507.62581 -507.62581 -1.2162339e-09 -9.3737334e-10 1.5862043e-09 -4.2975326e-09 -507.62581 0 Loop time of 0.987414 on 1 procs for 819 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 = -507.625203776 -507.62581285 -507.62581285 Force two-norm initial, final = 0.350079 5.14661e-12 Force max component initial, final = 0.331579 3.39415e-12 Final line search alpha, max atom move = 1 3.39415e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85793 | 0.85793 | 0.85793 | 0.0 | 86.89 Neigh | 0.016456 | 0.016456 | 0.016456 | 0.0 | 1.67 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 2.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.08 Other | | 0.08801 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382434 -507.60197 -507.60197 91.031756 18.909307 31.692797 222.49316 -507.60197 0 382500 -507.60211 -507.60211 -6.2316123 10.18355 4.3525921 -33.230979 -507.60211 0 382600 -507.60211 -507.60211 -0.020330109 -0.042735706 0.0068799619 -0.025134582 -507.60211 0 382700 -507.60211 -507.60211 -0.00040490814 -0.001356559 -0.00029631392 0.00043814849 -507.60211 0 382800 -507.60211 -507.60211 -3.0475255e-07 -8.8277934e-08 -8.7303277e-07 4.7053045e-08 -507.60211 0 382900 -507.60211 -507.60211 2.0368128e-09 -7.8119006e-10 -1.0375785e-10 6.9953864e-09 -507.60211 0 382913 -507.60211 -507.60211 -4.2179718e-09 -3.4753923e-09 -2.6454574e-09 -6.5330655e-09 -507.60211 0 Loop time of 0.523771 on 1 procs for 479 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.601966762 -507.602112512 -507.602112512 Force two-norm initial, final = 0.182683 1.11923e-11 Force max component initial, final = 0.17575 5.16061e-12 Final line search alpha, max atom move = 1 5.16061e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45719 | 0.45719 | 0.45719 | 0.0 | 87.29 Neigh | 0.0085118 | 0.0085118 | 0.0085118 | 0.0 | 1.63 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 2.67 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.09 Other | | 0.04345 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382913 -507.59597 -507.59597 -6.875322 -14.948127 -12.433299 6.7554599 -507.59597 0 383000 -507.596 -507.596 4.5213087 6.1222176 6.7087893 0.73291922 -507.596 0 383100 -507.596 -507.596 0.061018786 0.66039337 0.21391025 -0.69124726 -507.596 0 383200 -507.596 -507.596 0.39226568 1.3532498 -0.037602916 -0.13884984 -507.596 0 383300 -507.596 -507.596 -0.016000534 0.099758564 -0.03792158 -0.10983859 -507.596 0 383396 -507.596 -507.596 -0.00053010118 0.0025651642 -0.00036144309 -0.0037940247 -507.596 0 Loop time of 0.782921 on 1 procs for 483 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 = -507.595967085 -507.59599903 -507.59599903 Force two-norm initial, final = 0.0302191 6.46026e-06 Force max component initial, final = 0.0121553 2.99718e-06 Final line search alpha, max atom move = 1 2.99718e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67432 | 0.67432 | 0.67432 | 0.0 | 86.13 Neigh | 0.0033312 | 0.0033312 | 0.0033312 | 0.0 | 0.43 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 1.92 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.08959 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383396 -507.6083 -507.6083 -106.55478 -45.887541 -59.738851 -214.03794 -507.6083 0 383400 -507.60851 -507.60851 -195.04793 -236.49244 -190.96096 -157.6904 -507.60851 0 383500 -507.60862 -507.60862 -1.1009642 0.31943485 -5.2129311 1.5906036 -507.60862 0 383600 -507.60863 -507.60863 -2.3195715 -3.6011951 -0.3688145 -2.9887049 -507.60863 0 383700 -507.60863 -507.60863 0.072007473 0.62002714 0.76207549 -1.1660802 -507.60863 0 383800 -507.60863 -507.60863 -0.23902617 -0.01710817 -0.5474858 -0.15248455 -507.60863 0 383900 -507.60863 -507.60863 -3.3641305e-05 -0.00020101994 -0.00025586743 0.00035596345 -507.60863 0 384000 -507.60863 -507.60863 -2.7324153e-07 -1.7876102e-06 2.6151974e-07 7.0636588e-07 -507.60863 0 384100 -507.60863 -507.60863 -1.491213e-09 -2.6051552e-08 -4.9084815e-08 7.0662728e-08 -507.60863 0 384199 -507.60863 -507.60863 3.7500684e-10 -9.9940702e-10 -8.9493591e-10 3.0193634e-09 -507.60863 0 Loop time of 1.24869 on 1 procs for 803 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.608295312 -507.608625829 -507.608625829 Force two-norm initial, final = 0.194414 3.04091e-12 Force max component initial, final = 0.169085 2.38512e-12 Final line search alpha, max atom move = 1 2.38512e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 86.35 Neigh | 0.017468 | 0.017468 | 0.017468 | 0.0 | 1.40 Comm | 0.043113 | 0.043113 | 0.043113 | 0.0 | 3.45 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1088 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384199 -507.63977 -507.63977 -154.18541 26.519232 -99.122327 -389.95313 -507.63977 0 384200 -507.63979 -507.63979 93.14636 146.78917 99.03566 33.614248 -507.63979 0 384300 -507.64064 -507.64064 -10.203532 -11.721214 -18.568055 -0.32132797 -507.64064 0 384400 -507.64065 -507.64065 -2.8197038 -1.5172416 -1.7344098 -5.2074601 -507.64065 0 384500 -507.64065 -507.64065 0.10683429 1.2006825 -0.56471787 -0.31546173 -507.64065 0 384600 -507.64065 -507.64065 -0.0045614321 -0.0015337121 0.013538765 -0.025689349 -507.64065 0 384700 -507.64065 -507.64065 -0.002732398 -0.011691074 -0.0034450086 0.0069388887 -507.64065 0 384800 -507.64065 -507.64065 -4.4659901e-05 0.0002078259 -0.00018650186 -0.00015530375 -507.64065 0 384900 -507.64065 -507.64065 -2.5889666e-05 9.5552596e-05 -0.00024555901 7.2337412e-05 -507.64065 0 385000 -507.64065 -507.64065 1.7289985e-08 4.7182343e-08 1.3647157e-07 -1.3178395e-07 -507.64065 0 385100 -507.64065 -507.64065 2.0691755e-09 1.0190267e-09 -8.7702405e-09 1.395874e-08 -507.64065 0 385150 -507.64065 -507.64065 -6.3750197e-10 -3.9723379e-09 -2.1826011e-09 4.2424331e-09 -507.64065 0 Loop time of 1.33908 on 1 procs for 951 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 = -507.639766259 -507.640648415 -507.640648415 Force two-norm initial, final = 0.339923 5.07415e-12 Force max component initial, final = 0.308013 3.35084e-12 Final line search alpha, max atom move = 1 3.35084e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 81.28 Neigh | 0.046094 | 0.046094 | 0.046094 | 0.0 | 3.44 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 2.64 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.09 Other | | 0.1678 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 77 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 : 385150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385150 -507.68907 -507.68907 -157.58937 164.39262 -125.04928 -512.11145 -507.68907 0 385200 -507.69046 -507.69046 80.917254 115.89354 54.248864 72.609359 -507.69046 0 385300 -507.69055 -507.69055 -2.943003 -4.0686418 -1.0839252 -3.676442 -507.69055 0 385400 -507.69055 -507.69055 0.4108357 -0.99521336 1.1772261 1.0504944 -507.69055 0 385500 -507.69055 -507.69055 0.87269931 0.86570049 0.98582121 0.76657622 -507.69055 0 385600 -507.69055 -507.69055 0.013898354 0.020898166 0.0089638068 0.011833088 -507.69055 0 385700 -507.69055 -507.69055 1.8545395e-05 1.4400462e-05 2.2987626e-05 1.8248096e-05 -507.69055 0 385800 -507.69055 -507.69055 -5.994607e-09 -5.6890628e-09 5.6486333e-08 -6.8781091e-08 -507.69055 0 385900 -507.69055 -507.69055 2.7978988e-09 4.9008212e-09 -2.7548908e-09 6.2477661e-09 -507.69055 0 385907 -507.69055 -507.69055 -1.6169917e-09 -7.9709285e-10 -2.5790957e-09 -1.4747864e-09 -507.69055 0 Loop time of 0.957561 on 1 procs for 757 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 = -507.689073606 -507.690547923 -507.690547923 Force two-norm initial, final = 0.461799 2.91461e-12 Force max component initial, final = 0.404419 2.03637e-12 Final line search alpha, max atom move = 1 2.03637e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 83.42 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 4.26 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 3.03 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.10 Other | | 0.0879 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 67 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 : 385907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385907 -507.75373 -507.75373 -157.68174 269.26094 -147.92256 -594.38359 -507.75373 0 386000 -507.75563 -507.75563 72.392623 70.726975 69.206623 77.24427 -507.75563 0 386100 -507.75566 -507.75566 0.9625433 0.79121546 0.04155092 2.0548635 -507.75566 0 386200 -507.75566 -507.75566 0.17805262 0.16191956 -0.3328494 0.70508771 -507.75566 0 386300 -507.75566 -507.75566 0.093822589 0.54174062 0.10346448 -0.36373733 -507.75566 0 386400 -507.75566 -507.75566 0.1162005 0.20162626 0.070569808 0.076405417 -507.75566 0 386495 -507.75566 -507.75566 -0.0051992233 -0.0081937351 -0.0042877091 -0.0031162258 -507.75566 0 Loop time of 0.895795 on 1 procs for 588 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.753732727 -507.755662794 -507.755662794 Force two-norm initial, final = 0.556512 8.83498e-06 Force max component initial, final = 0.469279 6.46684e-06 Final line search alpha, max atom move = 1 6.46684e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74786 | 0.74786 | 0.74786 | 0.0 | 83.49 Neigh | 0.051236 | 0.051236 | 0.051236 | 0.0 | 5.72 Comm | 0.024374 | 0.024374 | 0.024374 | 0.0 | 2.72 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.08 Other | | 0.07146 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386495 -507.82766 -507.82766 -44.462523 478.3928 -144.64263 -467.13774 -507.82766 0 386500 -507.8284 -507.8284 -187.16438 -74.413788 -491.77591 4.6965496 -507.8284 0 386600 -507.82882 -507.82882 -7.6574399 -6.619911 -5.0215795 -11.330829 -507.82882 0 386700 -507.82883 -507.82883 0.73205296 0.48796648 0.77646912 0.93172327 -507.82883 0 386800 -507.82883 -507.82883 -0.0020636072 -0.002160821 0.010424894 -0.014454895 -507.82883 0 386900 -507.82883 -507.82883 -0.00048864132 -0.0017127884 -0.0015047265 0.0017515909 -507.82883 0 387000 -507.82883 -507.82883 -3.6062589e-08 -1.7906329e-07 -1.9526314e-07 2.6613866e-07 -507.82883 0 387100 -507.82883 -507.82883 4.2545985e-09 -9.2924642e-09 -7.6059365e-09 2.9662196e-08 -507.82883 0 387159 -507.82883 -507.82883 -3.4690903e-09 -3.7821324e-09 -3.5016887e-09 -3.1234499e-09 -507.82883 0 Loop time of 0.969601 on 1 procs for 664 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 = -507.827660913 -507.828827238 -507.828827238 Force two-norm initial, final = 0.557748 5.60203e-12 Force max component initial, final = 0.377609 2.98434e-12 Final line search alpha, max atom move = 1 2.98434e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80565 | 0.80565 | 0.80565 | 0.0 | 83.09 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 3.40 Comm | 0.039678 | 0.039678 | 0.039678 | 0.0 | 4.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Other | | 0.09034 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387159 -507.89706 -507.89706 95.270405 675.87857 -110.5824 -279.48495 -507.89706 0 387200 -507.89749 -507.89749 -24.677729 -20.735133 -15.995034 -37.303022 -507.89749 0 387300 -507.89751 -507.89751 0.51947758 -0.44088092 0.6218825 1.3774312 -507.89751 0 387400 -507.89751 -507.89751 0.050269277 -0.22776851 0.32323204 0.055344296 -507.89751 0 387500 -507.89751 -507.89751 0.12272939 0.015195501 0.099550093 0.25344258 -507.89751 0 387600 -507.89751 -507.89751 -0.00080868416 -0.0044474443 -0.009590663 0.011612055 -507.89751 0 387700 -507.89751 -507.89751 -1.493598e-05 -3.2094367e-05 -1.6279929e-05 3.5663561e-06 -507.89751 0 387800 -507.89751 -507.89751 -1.6763544e-07 -3.6991208e-07 -3.3578274e-07 2.0278851e-07 -507.89751 0 387900 -507.89751 -507.89751 -5.4061934e-08 -8.8221314e-08 -6.2053621e-08 -1.1910868e-08 -507.89751 0 387990 -507.89751 -507.89751 1.9474941e-08 4.1193555e-08 8.8817333e-09 8.3495346e-09 -507.89751 0 Loop time of 1.11137 on 1 procs for 831 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.897060518 -507.897513064 -507.897513064 Force two-norm initial, final = 0.589225 3.45565e-11 Force max component initial, final = 0.533424 3.25018e-11 Final line search alpha, max atom move = 1 3.25018e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94973 | 0.94973 | 0.94973 | 0.0 | 85.46 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.01 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 2.69 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.09 Other | | 0.1083 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387990 -507.95384 -507.95384 138.9194 718.1243 -75.042485 -226.32361 -507.95384 0 388000 -507.95411 -507.95411 75.344617 29.118279 138.50484 58.410736 -507.95411 0 388100 -507.95416 -507.95416 -9.0317853 -6.1140653 -4.0001441 -16.981146 -507.95416 0 388200 -507.95416 -507.95416 -2.7950711 -3.8906583 -2.3479382 -2.1466167 -507.95416 0 388300 -507.95416 -507.95416 -1.1758046 -0.9717389 -1.0268102 -1.5288646 -507.95416 0 388400 -507.95416 -507.95416 0.42709908 0.23488493 0.30088073 0.74553159 -507.95416 0 388500 -507.95416 -507.95416 0.0030117186 -0.00047917022 0.00191082 0.0076035061 -507.95416 0 388600 -507.95416 -507.95416 -2.073828e-07 -0.00010942137 -2.4134313e-05 0.00013293353 -507.95416 0 388688 -507.95416 -507.95416 -2.2695864e-06 -1.3728068e-06 -3.4785969e-06 -1.9573554e-06 -507.95416 0 Loop time of 1.07016 on 1 procs for 698 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 = -507.953841627 -507.95416144 -507.95416144 Force two-norm initial, final = 0.60014 3.33562e-09 Force max component initial, final = 0.566765 2.74583e-09 Final line search alpha, max atom move = 1 2.74583e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85868 | 0.85868 | 0.85868 | 0.0 | 80.24 Neigh | 0.062341 | 0.062341 | 0.062341 | 0.0 | 5.83 Comm | 0.027278 | 0.027278 | 0.027278 | 0.0 | 2.55 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.08 Other | | 0.1209 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388688 -507.99638 -507.99638 134.22972 670.7109 -52.716591 -215.30516 -507.99638 0 388700 -507.99664 -507.99664 -38.008482 -32.746152 -28.409797 -52.869497 -507.99664 0 388800 -507.99668 -507.99668 6.4207822 10.259246 9.1122783 -0.10917786 -507.99668 0 388900 -507.99669 -507.99669 0.96407738 1.1733514 1.7530319 -0.034151132 -507.99669 0 388950 -507.99669 -507.99669 0.010842317 0.012782833 0.0032922372 0.016451882 -507.99669 0 Loop time of 0.372035 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.99637937 -507.996688043 -507.996688043 Force two-norm initial, final = 0.560545 7.93373e-05 Force max component initial, final = 0.529362 1.7463e-05 Final line search alpha, max atom move = 1 1.7463e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28835 | 0.28835 | 0.28835 | 0.0 | 77.51 Neigh | 0.040032 | 0.040032 | 0.040032 | 0.0 | 10.76 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 3.27 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.08 Other | | 0.0311 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388950 -508.02481 -508.02481 118.67478 570.10769 -43.132443 -170.95089 -508.02481 0 389000 -508.02502 -508.02502 -0.23404473 5.6724525 -0.47085658 -5.9037301 -508.02502 0 389100 -508.02503 -508.02503 -0.69678982 0.38706351 -4.7317535 2.2543205 -508.02503 0 389200 -508.02503 -508.02503 -2.8934673 -2.5259448 -4.6168377 -1.5376194 -508.02503 0 389300 -508.02503 -508.02503 -1.7528424 -1.1057766 -1.8606831 -2.2920674 -508.02503 0 389400 -508.02503 -508.02503 0.031191908 0.018476443 0.036769769 0.038329512 -508.02503 0 389500 -508.02503 -508.02503 5.8040903e-06 -6.6087016e-05 -0.00046085753 0.00054435682 -508.02503 0 389600 -508.02503 -508.02503 -2.2785058e-06 -1.0466515e-07 -4.1482996e-06 -2.5825527e-06 -508.02503 0 389700 -508.02503 -508.02503 5.2555227e-09 1.1345632e-08 3.3518636e-09 1.0690725e-09 -508.02503 0 389788 -508.02503 -508.02503 7.2083529e-09 1.1745731e-08 2.7684695e-11 9.8516432e-09 -508.02503 0 Loop time of 1.26604 on 1 procs for 838 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024811096 -508.025029288 -508.025029288 Force two-norm initial, final = 0.47347 1.27988e-11 Force max component initial, final = 0.449971 9.26858e-12 Final line search alpha, max atom move = 1 9.26858e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 88.46 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 1.22 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 2.15 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.08 Other | | 0.1022 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389788 -508.03838 -508.03838 96.547082 397.44129 -48.819432 -58.980612 -508.03838 0 389800 -508.03842 -508.03842 -24.254806 -17.725786 -18.896865 -36.141766 -508.03842 0 389900 -508.03843 -508.03843 -0.96747083 -2.2683008 3.6130719 -4.2471836 -508.03843 0 390000 -508.03843 -508.03843 2.1178798 2.5307889 1.8355492 1.9873014 -508.03843 0 390100 -508.03843 -508.03843 0.40754319 0.57349584 -0.7719455 1.4210792 -508.03843 0 390200 -508.03843 -508.03843 0.013016909 0.027712122 0.012805598 -0.0014669916 -508.03843 0 390300 -508.03843 -508.03843 -0.00040904347 -0.0011628334 -0.0003013724 0.00023707542 -508.03843 0 390400 -508.03843 -508.03843 2.2736624e-05 6.6858581e-05 0.00041997374 -0.00041862245 -508.03843 0 390500 -508.03843 -508.03843 8.2925478e-09 1.2665392e-07 3.0091147e-07 -4.0268774e-07 -508.03843 0 390585 -508.03843 -508.03843 3.0927922e-08 4.9416845e-08 -1.3532056e-08 5.6898977e-08 -508.03843 0 Loop time of 1.12454 on 1 procs for 797 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 = -508.038378309 -508.038430958 -508.038430958 Force two-norm initial, final = 0.320032 9.53573e-11 Force max component initial, final = 0.313698 4.49143e-11 Final line search alpha, max atom move = 1 4.49143e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99263 | 0.99263 | 0.99263 | 0.0 | 88.27 Neigh | 0.0085528 | 0.0085528 | 0.0085528 | 0.0 | 0.76 Comm | 0.036758 | 0.036758 | 0.036758 | 0.0 | 3.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.08565 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390585 -508.03515 -508.03515 74.338403 167.38888 -65.797786 121.42411 -508.03515 0 390600 -508.03525 -508.03525 6.5339274 12.643885 38.479687 -31.52179 -508.03525 0 390700 -508.03526 -508.03526 4.0231718 3.2412097 3.4225584 5.4057471 -508.03526 0 390800 -508.03526 -508.03526 -0.12175758 -0.86396102 0.51155856 -0.012870274 -508.03526 0 390900 -508.03526 -508.03526 0.51006302 0.67795157 1.2115949 -0.35935739 -508.03526 0 391000 -508.03526 -508.03526 -0.10570864 -0.10524928 0.024549577 -0.23642622 -508.03526 0 391100 -508.03526 -508.03526 0.0012451535 0.0053068751 -0.00071382041 -0.00085759408 -508.03526 0 391200 -508.03526 -508.03526 5.8531132e-06 4.110625e-06 4.4607515e-06 8.987963e-06 -508.03526 0 391300 -508.03526 -508.03526 -2.8708516e-08 5.2074558e-09 -4.1278601e-08 -5.0054404e-08 -508.03526 0 391317 -508.03526 -508.03526 1.2305384e-08 1.4184708e-08 1.219076e-08 1.0540685e-08 -508.03526 0 Loop time of 1.24053 on 1 procs for 732 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 = -508.035153554 -508.035259132 -508.035259132 Force two-norm initial, final = 0.175986 2.21903e-11 Force max component initial, final = 0.132124 1.11964e-11 Final line search alpha, max atom move = 1 1.11964e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 91.59 Neigh | 0.0086639 | 0.0086639 | 0.0086639 | 0.0 | 0.70 Comm | 0.021731 | 0.021731 | 0.021731 | 0.0 | 1.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.07298 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391317 -508.0142 -508.0142 79.784264 -28.09147 -65.506749 332.95101 -508.0142 0 391400 -508.01477 -508.01477 -2.8598729 -2.671579 -4.0835164 -1.8245232 -508.01477 0 391500 -508.01478 -508.01478 -2.8132826 -6.0192735 -4.6394788 2.2189044 -508.01478 0 391600 -508.01478 -508.01478 -0.011415355 -0.01603471 -0.0092336216 -0.0089777327 -508.01478 0 391700 -508.01478 -508.01478 5.7599001e-08 5.6488399e-06 -3.265497e-06 -2.2105459e-06 -508.01478 0 391800 -508.01478 -508.01478 1.2867697e-08 1.8630716e-08 3.8408417e-09 1.6131534e-08 -508.01478 0 391844 -508.01478 -508.01478 -2.2964755e-08 -1.8198342e-08 -3.4873938e-08 -1.5821984e-08 -508.01478 0 Loop time of 0.554098 on 1 procs for 527 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 = -508.014202194 -508.014777575 -508.014777575 Force two-norm initial, final = 0.285412 3.35491e-11 Force max component initial, final = 0.262825 2.75321e-11 Final line search alpha, max atom move = 1 2.75321e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 86.06 Neigh | 0.014696 | 0.014696 | 0.014696 | 0.0 | 2.65 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 2.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04655 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391844 -507.97636 -507.97636 71.485374 -206.9418 -57.499246 478.89716 -507.97636 0 391900 -507.9774 -507.9774 38.355876 63.563835 3.0766831 48.427109 -507.9774 0 392000 -507.97744 -507.97744 -1.0682022 -0.63815971 -2.2292608 -0.33718609 -507.97744 0 392100 -507.97744 -507.97744 0.55127029 1.1219712 1.6421425 -1.1103028 -507.97744 0 392200 -507.97744 -507.97744 -0.12254326 1.7798836 -2.4540047 0.30649134 -507.97744 0 392300 -507.97744 -507.97744 0.00046855375 0.00017297548 3.6782663e-05 0.0011959031 -507.97744 0 392400 -507.97744 -507.97744 2.639136e-06 1.069227e-06 1.5960444e-06 5.2521366e-06 -507.97744 0 392500 -507.97744 -507.97744 5.4186855e-09 8.5831305e-10 6.7456791e-09 8.6520645e-09 -507.97744 0 392570 -507.97744 -507.97744 1.0460647e-08 9.3918504e-09 1.4334081e-08 7.6560104e-09 -507.97744 0 Loop time of 0.837179 on 1 procs for 726 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 = -507.976362116 -507.977441748 -507.977441748 Force two-norm initial, final = 0.435394 1.55281e-11 Force max component initial, final = 0.378073 1.13175e-11 Final line search alpha, max atom move = 1 1.13175e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70713 | 0.70713 | 0.70713 | 0.0 | 84.47 Neigh | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.22 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 2.73 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.0794 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392570 -507.92221 -507.92221 22.657202 -381.73993 -56.891818 506.60335 -507.92221 0 392600 -507.92329 -507.92329 -33.577276 -36.359222 -33.958519 -30.414086 -507.92329 0 392700 -507.92336 -507.92336 -0.24551534 0.2037877 -0.20989662 -0.73043709 -507.92336 0 392800 -507.92336 -507.92336 -0.030834803 -0.032675455 -0.028764117 -0.031064838 -507.92336 0 392900 -507.92336 -507.92336 -0.00021673355 -0.00033660886 -0.00028702988 -2.6561917e-05 -507.92336 0 393000 -507.92336 -507.92336 9.6875595e-09 -7.5583395e-08 6.4925472e-08 3.9720602e-08 -507.92336 0 393100 -507.92336 -507.92336 -7.8859313e-09 -8.5495771e-09 -4.9464705e-09 -1.0161746e-08 -507.92336 0 393132 -507.92336 -507.92336 -8.9061505e-11 -1.6713489e-09 2.3852694e-10 1.1656374e-09 -507.92336 0 Loop time of 0.589553 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.922206652 -507.923359634 -507.923359634 Force two-norm initial, final = 0.522489 2.82054e-12 Force max component initial, final = 0.399996 1.31999e-12 Final line search alpha, max atom move = 1 1.31999e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49949 | 0.49949 | 0.49949 | 0.0 | 84.72 Neigh | 0.025136 | 0.025136 | 0.025136 | 0.0 | 4.26 Comm | 0.016783 | 0.016783 | 0.016783 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.10 Other | | 0.04746 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 55 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 : 393132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393132 -507.85165 -507.85165 -47.392627 -541.0188 -68.060845 466.90176 -507.85165 0 393200 -507.85261 -507.85261 -41.912143 -52.625834 -54.791979 -18.318616 -507.85261 0 393300 -507.85264 -507.85264 0.83786109 0.87425739 -1.1168546 2.7561805 -507.85264 0 393400 -507.85264 -507.85264 0.65909684 1.2768599 0.95017343 -0.24974284 -507.85264 0 393500 -507.85264 -507.85264 0.74955128 0.7240978 0.76526948 0.75928656 -507.85264 0 393600 -507.85264 -507.85264 0.13274256 0.086558372 0.24967513 0.061994187 -507.85264 0 393700 -507.85264 -507.85264 0.0047254727 0.010215028 0.0035972775 0.00036411227 -507.85264 0 393800 -507.85264 -507.85264 0.0013865535 -0.00073476824 0.0049114391 -1.7010519e-05 -507.85264 0 393900 -507.85264 -507.85264 5.4070593e-06 6.1806971e-06 6.5352885e-06 3.5051923e-06 -507.85264 0 393935 -507.85264 -507.85264 -4.582285e-08 -5.9721537e-06 -7.2423355e-06 1.3077021e-05 -507.85264 0 Loop time of 1.56205 on 1 procs for 803 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 = -507.851651692 -507.852641784 -507.852641784 Force two-norm initial, final = 0.582452 1.27709e-08 Force max component initial, final = 0.427208 1.03243e-08 Final line search alpha, max atom move = 1 1.03243e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 81.62 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 6.92 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 2.79 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.05 Other | | 0.1343 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393935 -507.76623 -507.76623 -83.280551 -643.13888 -83.961989 477.25921 -507.76623 0 394000 -507.76729 -507.76729 4.1881792 -11.133125 11.698667 11.998996 -507.76729 0 394100 -507.7673 -507.7673 -0.74006573 -1.0766273 -1.8559249 0.71235504 -507.7673 0 394200 -507.7673 -507.7673 -1.304684 -1.2216104 -0.5877242 -2.1047173 -507.7673 0 394300 -507.7673 -507.7673 -2.1723855 -1.2097892 -3.7206613 -1.5867059 -507.7673 0 394400 -507.7673 -507.7673 -0.073072476 -0.08688398 -0.091601262 -0.040732186 -507.7673 0 394500 -507.7673 -507.7673 -0.0018120911 -0.01140076 0.0039951474 0.0019693395 -507.7673 0 394600 -507.7673 -507.7673 -0.00067682628 0.0027686552 0.0066179788 -0.011417113 -507.7673 0 394700 -507.7673 -507.7673 0.00061863424 -0.0029256527 0.0019288252 0.0028527302 -507.7673 0 394800 -507.7673 -507.7673 2.2228061e-08 3.0104183e-08 1.8041821e-08 1.853818e-08 -507.7673 0 394827 -507.7673 -507.7673 3.7297287e-10 -8.7129858e-10 -1.4982546e-09 3.4884718e-09 -507.7673 0 Loop time of 0.945206 on 1 procs for 892 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 = -507.766232234 -507.767304373 -507.767304373 Force two-norm initial, final = 0.650858 5.36566e-12 Force max component initial, final = 0.507865 2.7542e-12 Final line search alpha, max atom move = 1 2.7542e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81466 | 0.81466 | 0.81466 | 0.0 | 86.19 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.96 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.08453 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394827 -507.67224 -507.67224 -27.181808 -620.74955 -83.18294 622.38707 -507.67224 0 394900 -507.67408 -507.67408 -4.1180347 -1.4263966 -1.9247071 -9.0030003 -507.67408 0 395000 -507.67409 -507.67409 0.17315114 -0.34679003 0.072262321 0.79398114 -507.67409 0 395100 -507.67409 -507.67409 -0.020291522 0.029719279 0.0065385907 -0.097132435 -507.67409 0 395200 -507.67409 -507.67409 -0.007851698 -0.065693109 0.079198481 -0.037060465 -507.67409 0 395300 -507.67409 -507.67409 -9.315019e-05 -6.231419e-05 -0.00017069683 -4.6439554e-05 -507.67409 0 395400 -507.67409 -507.67409 -1.1639362e-08 -5.5330087e-09 -3.4618897e-08 5.23382e-09 -507.67409 0 395424 -507.67409 -507.67409 -2.2709561e-07 -3.3499368e-07 -2.5561149e-07 -9.0681653e-08 -507.67409 0 Loop time of 0.915427 on 1 procs for 597 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 = -507.672242415 -507.674090196 -507.674090196 Force two-norm initial, final = 0.719711 3.44189e-10 Force max component initial, final = 0.491491 2.64633e-10 Final line search alpha, max atom move = 1 2.64633e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78646 | 0.78646 | 0.78646 | 0.0 | 85.91 Neigh | 0.027392 | 0.027392 | 0.027392 | 0.0 | 2.99 Comm | 0.031622 | 0.031622 | 0.031622 | 0.0 | 3.45 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.06917 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395424 -507.58091 -507.58091 52.016328 -532.94767 -74.729111 763.72576 -507.58091 0 395500 -507.58359 -507.58359 -19.294404 -26.888674 -7.6704251 -23.324113 -507.58359 0 395600 -507.58365 -507.58365 0.55011713 0.16613339 0.11012998 1.374088 -507.58365 0 395700 -507.58365 -507.58365 -0.025536832 0.80448547 -0.89683999 0.015744027 -507.58365 0 395800 -507.58365 -507.58365 0.011651157 0.026445461 0.024529035 -0.016021026 -507.58365 0 395900 -507.58365 -507.58365 0.00041374693 0.00086359539 0.00061547916 -0.00023783374 -507.58365 0 396000 -507.58365 -507.58365 0.0001722793 8.8459928e-05 0.00024386213 0.00018451584 -507.58365 0 396100 -507.58365 -507.58365 1.0563501e-06 1.2554729e-06 8.2957694e-07 1.0840004e-06 -507.58365 0 396200 -507.58365 -507.58365 2.1897522e-08 -7.6421177e-10 2.1281258e-08 4.5175518e-08 -507.58365 0 396219 -507.58365 -507.58365 -1.8319952e-09 -2.3888845e-09 -2.7918728e-09 -3.1522848e-10 -507.58365 0 Loop time of 1.3871 on 1 procs for 795 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 = -507.580914866 -507.583651985 -507.583651985 Force two-norm initial, final = 0.768631 3.50421e-12 Force max component initial, final = 0.60317 2.20523e-12 Final line search alpha, max atom move = 1 2.20523e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 84.66 Neigh | 0.065448 | 0.065448 | 0.065448 | 0.0 | 4.72 Comm | 0.038816 | 0.038816 | 0.038816 | 0.0 | 2.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1075 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396219 -507.4993 -507.4993 30.835976 -505.33768 -85.947383 683.79299 -507.4993 0 396300 -507.50151 -507.50151 -0.31694302 0.15177712 -7.2480347 6.1454286 -507.50151 0 396400 -507.50152 -507.50152 -2.8498995 -2.8609708 -1.683626 -4.0051016 -507.50152 0 396500 -507.50152 -507.50152 0.048987296 -0.55537705 0.0251598 0.67717914 -507.50152 0 396600 -507.50152 -507.50152 -0.46174206 -1.1359252 0.25452723 -0.50382822 -507.50152 0 396700 -507.50152 -507.50152 -0.0029195539 -0.041791346 0.030005374 0.0030273106 -507.50152 0 396800 -507.50152 -507.50152 -2.797882e-05 7.4821146e-05 -1.75203e-05 -0.00014123731 -507.50152 0 396900 -507.50152 -507.50152 -1.9186526e-07 1.2699764e-06 1.820997e-06 -3.6665691e-06 -507.50152 0 397000 -507.50152 -507.50152 1.4907168e-07 1.6005568e-07 1.3316486e-07 1.5399451e-07 -507.50152 0 397100 -507.50152 -507.50152 4.3813176e-09 1.4020874e-08 -1.7438432e-09 8.6692214e-10 -507.50152 0 397101 -507.50152 -507.50152 -4.4687332e-10 -2.37135e-09 -3.4572966e-09 4.4880266e-09 -507.50152 0 Loop time of 1.19372 on 1 procs for 882 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 = -507.499302463 -507.501515926 -507.501515926 Force two-norm initial, final = 0.702491 5.51883e-12 Force max component initial, final = 0.54015 3.54486e-12 Final line search alpha, max atom move = 1 3.54486e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 85.82 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 2.25 Comm | 0.029492 | 0.029492 | 0.029492 | 0.0 | 2.47 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.1118 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397101 -507.42823 -507.42823 32.726631 -395.77855 -80.413699 574.37214 -507.42823 0 397200 -507.42979 -507.42979 0.83419653 -2.9205413 -4.1674295 9.5905604 -507.42979 0 397300 -507.4298 -507.4298 0.077907332 -0.78902554 0.55607778 0.46666976 -507.4298 0 397400 -507.4298 -507.4298 -0.103807 -1.2813615 1.5302208 -0.56028022 -507.4298 0 397500 -507.4298 -507.4298 -0.0029125906 -0.12789724 -0.034403331 0.1535628 -507.4298 0 397600 -507.4298 -507.4298 -9.574336e-07 -1.8861421e-05 2.6107778e-05 -1.0118658e-05 -507.4298 0 397700 -507.4298 -507.4298 -8.690731e-09 3.3519065e-09 -3.6670335e-08 7.2462354e-09 -507.4298 0 397800 -507.4298 -507.4298 8.7594564e-09 5.3899056e-09 7.598445e-09 1.3290019e-08 -507.4298 0 397876 -507.4298 -507.4298 -5.1705851e-09 -7.4491088e-09 -7.5475564e-09 -5.1509018e-10 -507.4298 0 Loop time of 1.03388 on 1 procs for 775 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 = -507.42823372 -507.42979539 -507.42979539 Force two-norm initial, final = 0.578453 8.63924e-12 Force max component initial, final = 0.453798 5.96387e-12 Final line search alpha, max atom move = 1 5.96387e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89211 | 0.89211 | 0.89211 | 0.0 | 86.29 Neigh | 0.025006 | 0.025006 | 0.025006 | 0.0 | 2.42 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 2.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.08 Other | | 0.08969 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397876 -507.37042 -507.37042 56.991271 -229.47346 -65.985363 466.43263 -507.37042 0 397900 -507.37135 -507.37135 10.586608 36.850265 -1.0800354 -4.0104048 -507.37135 0 398000 -507.37143 -507.37143 2.4427143 8.5424423 0.54953474 -1.7638343 -507.37143 0 398100 -507.37143 -507.37143 -0.35708824 -0.16417182 -0.20863586 -0.69845703 -507.37143 0 398200 -507.37143 -507.37143 0.033702657 0.04024917 0.074092971 -0.01323417 -507.37143 0 398300 -507.37143 -507.37143 -0.0018459435 -0.00074165798 -0.0026896242 -0.0021065483 -507.37143 0 398400 -507.37143 -507.37143 -9.1241939e-07 -9.3015885e-07 -8.4408721e-07 -9.630121e-07 -507.37143 0 398500 -507.37143 -507.37143 1.9828515e-08 1.2094763e-08 3.4066282e-08 1.3324501e-08 -507.37143 0 398535 -507.37143 -507.37143 -3.2767599e-09 -6.8729774e-09 -4.8359161e-09 1.878614e-09 -507.37143 0 Loop time of 0.798166 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.370420374 -507.371432117 -507.371432117 Force two-norm initial, final = 0.434483 8.11501e-12 Force max component initial, final = 0.368579 5.43222e-12 Final line search alpha, max atom move = 1 5.43222e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68743 | 0.68743 | 0.68743 | 0.0 | 86.13 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 1.90 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.82 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07211 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398535 -507.3286 -507.3286 83.804965 -63.330255 -45.001088 359.74624 -507.3286 0 398600 -507.32916 -507.32916 -6.7497946 -5.0895126 -5.6707477 -9.4891236 -507.32916 0 398700 -507.32917 -507.32917 0.5512605 -0.51045937 1.2003811 0.96385976 -507.32917 0 398800 -507.32917 -507.32917 -0.019756169 0.0018585147 -0.052475345 -0.008651675 -507.32917 0 398900 -507.32917 -507.32917 0.0025210556 0.0029738889 0.0028908166 0.0016984614 -507.32917 0 399000 -507.32917 -507.32917 -3.8999886e-08 2.4311412e-07 -4.348177e-08 -3.1663201e-07 -507.32917 0 399100 -507.32917 -507.32917 -6.8415257e-10 -5.2993136e-10 -9.2687884e-10 -5.9564752e-10 -507.32917 0 399105 -507.32917 -507.32917 -7.179963e-10 -1.0915294e-11 2.3422318e-10 -2.3772968e-09 -507.32917 0 Loop time of 0.722765 on 1 procs for 570 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 = -507.328604213 -507.32916889 -507.32916889 Force two-norm initial, final = 0.306325 2.46883e-12 Force max component initial, final = 0.284321 1.8789e-12 Final line search alpha, max atom move = 1 1.8789e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61861 | 0.61861 | 0.61861 | 0.0 | 85.59 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 3.80 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 2.65 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.05685 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399105 -507.30393 -507.30393 76.560147 18.02479 -21.561897 233.21755 -507.30393 0 399200 -507.30413 -507.30413 2.0173367 2.0433246 2.1489053 1.8597804 -507.30413 0 399300 -507.30413 -507.30413 -0.067798687 0.011607643 -0.62599476 0.41099106 -507.30413 0 399400 -507.30413 -507.30413 0.18459496 -0.15784026 0.39439937 0.31722577 -507.30413 0 399500 -507.30413 -507.30413 -0.00029642821 -0.00024570243 -0.00068556632 4.1984136e-05 -507.30413 0 399600 -507.30413 -507.30413 5.0363502e-05 -0.00030922607 0.0002262042 0.00023411238 -507.30413 0 399700 -507.30413 -507.30413 -3.5551578e-06 -9.1245082e-07 -5.7480653e-06 -4.0049572e-06 -507.30413 0 399800 -507.30413 -507.30413 1.0836631e-09 2.3066001e-09 -2.5239037e-09 3.4682929e-09 -507.30413 0 399811 -507.30413 -507.30413 4.3201809e-09 4.0361735e-09 -3.8591397e-09 1.2783509e-08 -507.30413 0 Loop time of 1.02871 on 1 procs for 706 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.303928615 -507.304132523 -507.304132523 Force two-norm initial, final = 0.19343 1.34562e-11 Force max component initial, final = 0.184349 1.01051e-11 Final line search alpha, max atom move = 1 1.01051e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89111 | 0.89111 | 0.89111 | 0.0 | 86.62 Neigh | 0.0087404 | 0.0087404 | 0.0087404 | 0.0 | 0.85 Comm | 0.035655 | 0.035655 | 0.035655 | 0.0 | 3.47 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.09226 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399811 -507.29577 -507.29577 41.961616 38.837143 -0.14110648 87.188811 -507.29577 0 399900 -507.29579 -507.29579 0.19863403 -0.79139442 2.4177103 -1.0304138 -507.29579 0 400000 -507.29579 -507.29579 0.023117435 -0.003321929 0.0089316384 0.063742594 -507.29579 0 400100 -507.29579 -507.29579 0.0019973206 0.044762081 -0.013719609 -0.02505051 -507.29579 0 400200 -507.29579 -507.29579 5.2634811e-06 -2.8491725e-05 -2.9212077e-05 7.3494245e-05 -507.29579 0 400300 -507.29579 -507.29579 -2.052885e-07 -2.2885842e-07 -3.0908915e-07 -7.7917926e-08 -507.29579 0 400400 -507.29579 -507.29579 1.5231961e-08 3.3314486e-10 4.828171e-08 -2.9189728e-09 -507.29579 0 400402 -507.29579 -507.29579 -4.8777761e-09 -5.2268118e-09 -9.4075401e-09 1.0236112e-12 -507.29579 0 Loop time of 0.67436 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.295773201 -507.295793528 -507.295793528 Force two-norm initial, final = 0.0768235 9.4961e-12 Force max component initial, final = 0.0689269 7.43747e-12 Final line search alpha, max atom move = 1 7.43747e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5883 | 0.5883 | 0.5883 | 0.0 | 87.24 Neigh | 0.005234 | 0.005234 | 0.005234 | 0.0 | 0.78 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.06114 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400402 -507.30473 -507.30473 0.75235254 54.688792 17.292824 -69.724559 -507.30473 0 400500 -507.30482 -507.30482 -1.0009076 -1.1729757 1.3947751 -3.2245222 -507.30482 0 400600 -507.30482 -507.30482 0.6657407 0.17849024 0.57769782 1.241034 -507.30482 0 400700 -507.30482 -507.30482 -0.11056299 -0.55181412 -0.1350645 0.35518965 -507.30482 0 400800 -507.30482 -507.30482 0.43578625 0.38613026 0.49928314 0.42194535 -507.30482 0 400900 -507.30482 -507.30482 0.007999888 0.0084339297 0.0093891075 0.0061766268 -507.30482 0 401000 -507.30482 -507.30482 0.0011620024 0.0043719949 -0.00073474139 -0.00015124631 -507.30482 0 401100 -507.30482 -507.30482 9.4976655e-05 -0.00056595753 1.8944149e-05 0.00083194335 -507.30482 0 401200 -507.30482 -507.30482 7.9023395e-08 -7.5063896e-08 1.8444597e-08 2.9368948e-07 -507.30482 0 401300 -507.30482 -507.30482 -4.0335102e-09 -9.5660429e-09 -1.4842338e-09 -1.050254e-09 -507.30482 0 401378 -507.30482 -507.30482 1.6371405e-09 7.754639e-09 -6.1156347e-09 3.2724173e-09 -507.30482 0 Loop time of 1.11224 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.304731665 -507.304817318 -507.304817318 Force two-norm initial, final = 0.0831409 8.53697e-12 Force max component initial, final = 0.055123 6.13042e-12 Final line search alpha, max atom move = 1 6.13042e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96914 | 0.96914 | 0.96914 | 0.0 | 87.13 Neigh | 0.0089936 | 0.0089936 | 0.0089936 | 0.0 | 0.81 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 2.81 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.09 Other | | 0.1016 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 401378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401378 -507.33272 -507.33272 -27.49864 108.56806 31.696346 -222.76032 -507.33272 0 401400 -507.33305 -507.33305 30.640269 37.311465 31.85206 22.757282 -507.33305 0 401500 -507.33311 -507.33311 5.4137915 3.6899307 11.247845 1.3035988 -507.33311 0 401600 -507.33311 -507.33311 0.6217737 2.3210189 1.9220578 -2.3777555 -507.33311 0 401700 -507.33312 -507.33312 -1.6075632 -1.5796214 -0.76235856 -2.4807097 -507.33312 0 401800 -507.33312 -507.33312 0.027573545 -0.0094972024 0.051072302 0.041145536 -507.33312 0 401864 -507.33312 -507.33312 0.0013811272 0.00068350278 0.00014541898 0.0033144599 -507.33312 0 Loop time of 0.868822 on 1 procs for 486 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 = -507.332719688 -507.333115683 -507.333115683 Force two-norm initial, final = 0.214877 4.28201e-06 Force max component initial, final = 0.176103 2.62021e-06 Final line search alpha, max atom move = 1 2.62021e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70278 | 0.70278 | 0.70278 | 0.0 | 80.89 Neigh | 0.058953 | 0.058953 | 0.058953 | 0.0 | 6.79 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 1.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.09059 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 42 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 : 401864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401864 -507.38004 -507.38004 -16.37444 249.60418 45.532272 -344.25977 -507.38004 0 401900 -507.38083 -507.38083 -8.8578806 -40.007695 12.913124 0.52092857 -507.38083 0 402000 -507.38087 -507.38087 -0.58115026 -0.47975453 -1.0509487 -0.21274754 -507.38087 0 402100 -507.38087 -507.38087 -0.52240094 -0.50142065 -0.49659534 -0.56918682 -507.38087 0 402200 -507.38087 -507.38087 -0.11304088 0.060230817 0.021047734 -0.42040118 -507.38087 0 402300 -507.38087 -507.38087 0.052049114 0.044462527 0.077299993 0.034384823 -507.38087 0 402400 -507.38087 -507.38087 -8.4030345e-07 0.00012824565 -7.2270555e-05 -5.8496002e-05 -507.38087 0 402500 -507.38087 -507.38087 -5.4692429e-07 9.7864342e-08 -3.5503958e-07 -1.3835976e-06 -507.38087 0 402600 -507.38087 -507.38087 -8.8313348e-09 1.5063997e-09 5.4716518e-08 -8.2716922e-08 -507.38087 0 402700 -507.38087 -507.38087 -1.0562583e-08 -2.5735958e-10 -8.0208743e-09 -2.3409514e-08 -507.38087 0 402718 -507.38087 -507.38087 2.5619213e-09 9.289284e-09 -4.4002355e-09 2.7967155e-09 -507.38087 0 Loop time of 1.00979 on 1 procs for 854 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 = -507.380038809 -507.380873711 -507.380873711 Force two-norm initial, final = 0.358608 8.66851e-12 Force max component initial, final = 0.272123 7.34132e-12 Final line search alpha, max atom move = 1 7.34132e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88792 | 0.88792 | 0.88792 | 0.0 | 87.93 Neigh | 0.019573 | 0.019573 | 0.019573 | 0.0 | 1.94 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.08 Other | | 0.07625 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402718 -507.44488 -507.44488 5.9609015 406.65096 58.702138 -447.47039 -507.44488 0 402800 -507.4462 -507.4462 4.9208687 -12.876851 -3.8273906 31.466848 -507.4462 0 402900 -507.44623 -507.44623 3.269988 -0.29237124 7.2667013 2.8356339 -507.44623 0 403000 -507.44623 -507.44623 0.34924608 2.8499923 -1.4239834 -0.37827068 -507.44623 0 403100 -507.44623 -507.44623 -0.025722877 -0.056791772 0.038244364 -0.058621223 -507.44623 0 403200 -507.44623 -507.44623 -0.0011371532 -0.0095048858 -0.081041101 0.087134527 -507.44623 0 403300 -507.44623 -507.44623 -0.0023098289 -0.001199819 -0.0023822042 -0.0033474636 -507.44623 0 403400 -507.44623 -507.44623 1.0686372e-05 -4.0669697e-05 0.00012376701 -5.1038196e-05 -507.44623 0 403500 -507.44623 -507.44623 2.0835139e-07 3.8160162e-07 5.494455e-08 1.8850801e-07 -507.44623 0 403600 -507.44623 -507.44623 8.523805e-09 1.0893018e-08 -7.8395945e-08 9.3074342e-08 -507.44623 0 403646 -507.44623 -507.44623 3.2300814e-09 1.6221412e-08 -1.7737155e-10 -6.3537967e-09 -507.44623 0 Loop time of 1.13435 on 1 procs for 928 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 = -507.444881093 -507.446230081 -507.446230081 Force two-norm initial, final = 0.502979 1.46089e-11 Force max component initial, final = 0.353653 1.28169e-11 Final line search alpha, max atom move = 1 1.28169e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96325 | 0.96325 | 0.96325 | 0.0 | 84.92 Neigh | 0.040375 | 0.040375 | 0.040375 | 0.0 | 3.56 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 2.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.1007 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403646 -507.52461 -507.52461 9.6666396 518.35074 67.168336 -556.51916 -507.52461 0 403700 -507.52649 -507.52649 2.3001555 -0.48618906 -7.5240762 14.910732 -507.52649 0 403800 -507.52658 -507.52658 0.79780311 0.73312421 0.88147084 0.7788143 -507.52658 0 403900 -507.52658 -507.52658 0.10807104 -0.12508229 0.45858787 -0.0092924499 -507.52658 0 404000 -507.52658 -507.52658 0.00016099859 0.0014005762 -0.0003665326 -0.00055104787 -507.52658 0 404100 -507.52658 -507.52658 4.6383394e-05 -8.2133089e-05 -1.8897607e-05 0.00024018088 -507.52658 0 404200 -507.52658 -507.52658 2.1169539e-07 1.3701257e-06 -7.5248539e-07 1.744587e-08 -507.52658 0 404264 -507.52658 -507.52658 1.913013e-09 -3.5832462e-09 4.4884585e-09 4.8338266e-09 -507.52658 0 Loop time of 0.668721 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.524605632 -507.526577823 -507.526577823 Force two-norm initial, final = 0.629104 6.93885e-12 Force max component initial, final = 0.439765 3.82006e-12 Final line search alpha, max atom move = 1 3.82006e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56241 | 0.56241 | 0.56241 | 0.0 | 84.10 Neigh | 0.029592 | 0.029592 | 0.029592 | 0.0 | 4.43 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.92 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.05641 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404264 -507.61726 -507.61726 -36.998819 528.26576 55.890193 -695.15241 -507.61726 0 404300 -507.61981 -507.61981 19.469867 24.651152 32.974812 0.7836379 -507.61981 0 404400 -507.62 -507.62 7.0544068 21.528597 -6.2689509 5.903574 -507.62 0 404500 -507.62 -507.62 -0.075313757 -0.11664814 0.2974648 -0.40675792 -507.62 0 404600 -507.62 -507.62 -0.068307731 -0.33828025 0.12999196 0.0033650989 -507.62 0 404700 -507.62 -507.62 -0.00045580094 -0.00012761586 -0.00040906062 -0.00083072634 -507.62 0 404800 -507.62 -507.62 6.4000683e-07 8.8759477e-07 3.8603968e-07 6.4638606e-07 -507.62 0 404900 -507.62 -507.62 -5.2382706e-09 -8.9591388e-09 -6.3757169e-09 -3.7995606e-10 -507.62 0 404971 -507.62 -507.62 8.9849738e-10 4.9969111e-09 -2.3754313e-09 7.4012393e-11 -507.62 0 Loop time of 0.773128 on 1 procs for 707 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 = -507.617262145 -507.619997959 -507.619997959 Force two-norm initial, final = 0.721427 4.88674e-12 Force max component initial, final = 0.549209 3.94621e-12 Final line search alpha, max atom move = 1 3.94621e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63703 | 0.63703 | 0.63703 | 0.0 | 82.40 Neigh | 0.046253 | 0.046253 | 0.046253 | 0.0 | 5.98 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 3.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.06567 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404971 -507.71968 -507.71968 -17.113648 577.38108 56.851968 -685.57399 -507.71968 0 405000 -507.7217 -507.7217 -15.104105 -14.035545 -8.8814496 -22.395319 -507.7217 0 405100 -507.72191 -507.72191 -6.6616081 -11.517797 -9.9037597 1.4367319 -507.72191 0 405200 -507.72191 -507.72191 -0.02936877 -0.48773785 -2.6791445 3.0787761 -507.72191 0 405300 -507.72191 -507.72191 2.5050315 2.5396611 2.2933274 2.682106 -507.72191 0 405400 -507.72191 -507.72191 0.11628056 0.18833765 0.15857992 0.0019240915 -507.72191 0 405500 -507.72191 -507.72191 -0.00048299556 -0.00035535062 -0.00032676029 -0.00076687578 -507.72191 0 405600 -507.72191 -507.72191 4.6828886e-06 3.8673966e-06 4.6842267e-06 5.4970425e-06 -507.72191 0 405700 -507.72191 -507.72191 2.2323603e-08 2.633225e-08 1.6658146e-08 2.3980413e-08 -507.72191 0 405799 -507.72191 -507.72191 7.5916867e-09 1.5376017e-08 2.6529844e-09 4.7460585e-09 -507.72191 0 Loop time of 1.5456 on 1 procs for 828 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 = -507.71967919 -507.721911141 -507.721911141 Force two-norm initial, final = 0.734261 1.33428e-11 Force max component initial, final = 0.541513 1.21403e-11 Final line search alpha, max atom move = 1 1.21403e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 81.12 Neigh | 0.057564 | 0.057564 | 0.057564 | 0.0 | 3.72 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 3.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1744 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405799 -507.82031 -507.82031 54.096429 635.11937 70.927663 -543.75774 -507.82031 0 405800 -507.82044 -507.82044 -83.99683 -82.558326 -149.72213 -19.71003 -507.82044 0 405900 -507.8216 -507.8216 -1.0717478 1.6258621 -4.0129903 -0.82811518 -507.8216 0 406000 -507.8216 -507.8216 0.69134197 0.37278153 5.136829 -3.4355847 -507.8216 0 406100 -507.8216 -507.8216 -0.41997585 -1.1457401 -0.15997919 0.045791714 -507.8216 0 406200 -507.8216 -507.8216 0.17832985 0.14160134 0.12894437 0.26444384 -507.8216 0 406300 -507.8216 -507.8216 7.2345939e-06 5.4164023e-05 -2.7033696e-05 -5.4265447e-06 -507.8216 0 406400 -507.8216 -507.8216 -3.0739169e-07 -4.8498663e-07 -1.6044617e-07 -2.7674226e-07 -507.8216 0 406499 -507.8216 -507.8216 -2.6144264e-09 -4.3948626e-09 -1.8054758e-09 -1.6429409e-09 -507.8216 0 Loop time of 0.94194 on 1 procs for 700 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.820307562 -507.821599215 -507.821599215 Force two-norm initial, final = 0.67798 5.37142e-12 Force max component initial, final = 0.501578 3.46966e-12 Final line search alpha, max atom move = 1 3.46966e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77906 | 0.77906 | 0.77906 | 0.0 | 82.71 Neigh | 0.071347 | 0.071347 | 0.071347 | 0.0 | 7.57 Comm | 0.028877 | 0.028877 | 0.028877 | 0.0 | 3.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.06183 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406499 -507.91005 -507.91005 50.976776 566.39204 79.370637 -492.83235 -507.91005 0 406500 -507.91015 -507.91015 -78.434973 -76.144062 -136.77322 -22.387643 -507.91015 0 406600 -507.91112 -507.91112 -9.3489699 -17.545876 -10.260029 -0.24100488 -507.91112 0 406700 -507.91112 -507.91112 0.1090435 0.012213991 0.24574299 0.069173521 -507.91112 0 406800 -507.91112 -507.91112 -0.03064038 -0.00160646 -0.046063619 -0.044251061 -507.91112 0 406900 -507.91112 -507.91112 1.408355e-05 1.0015924e-05 -1.5370241e-06 3.3771751e-05 -507.91112 0 407000 -507.91112 -507.91112 -7.0986341e-10 4.1884822e-10 7.1494283e-09 -9.6978667e-09 -507.91112 0 407004 -507.91112 -507.91112 -2.1834627e-09 -3.7537083e-08 9.075819e-09 2.1910876e-08 -507.91112 0 Loop time of 1.1716 on 1 procs for 505 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.910050384 -507.911120249 -507.911120249 Force two-norm initial, final = 0.61 4.58347e-11 Force max component initial, final = 0.447271 2.96338e-11 Final line search alpha, max atom move = 1 2.96338e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 88.81 Neigh | 0.063532 | 0.063532 | 0.063532 | 0.0 | 5.42 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 1.53 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.04901 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407004 -507.98605 -507.98605 -5.4457264 406.92349 94.936581 -518.19725 -507.98605 0 407100 -507.9872 -507.9872 -6.8242909 -1.6549997 -8.670509 -10.147364 -507.9872 0 407200 -507.98722 -507.98722 -2.3802142 -2.5959782 -2.7922667 -1.7523978 -507.98722 0 407300 -507.98722 -507.98722 0.035089923 -0.90305284 0.9268431 0.081479511 -507.98722 0 407400 -507.98722 -507.98722 -0.062393751 -0.56394365 0.016167841 0.36059455 -507.98722 0 407500 -507.98722 -507.98722 -0.021867617 -0.021798397 -0.022730781 -0.021073674 -507.98722 0 407600 -507.98722 -507.98722 -0.015755813 -0.0065374586 -0.019428884 -0.021301096 -507.98722 0 407668 -507.98722 -507.98722 0.00052928715 0.00069458414 0.00062180317 0.00027147415 -507.98722 0 Loop time of 0.90517 on 1 procs for 664 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.986045908 -507.987219899 -507.987219899 Force two-norm initial, final = 0.542287 9.29524e-07 Force max component initial, final = 0.40919 5.48324e-07 Final line search alpha, max atom move = 1 5.48324e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76552 | 0.76552 | 0.76552 | 0.0 | 84.57 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 3.97 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07739 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407668 -508.04742 -508.04742 -61.757635 210.81784 117.10848 -513.19923 -508.04742 0 407700 -508.0484 -508.0484 6.6356777 42.726065 -48.121578 25.302546 -508.0484 0 407800 -508.04853 -508.04853 5.8896958 2.5179853 9.6837045 5.4673974 -508.04853 0 407900 -508.04853 -508.04853 3.1716013 3.803696 1.7232329 3.9878752 -508.04853 0 408000 -508.04853 -508.04853 1.2241507 1.670035 -0.78528824 2.7877054 -508.04853 0 408100 -508.04853 -508.04853 -0.006826065 0.0077448183 -0.0024571835 -0.02576583 -508.04853 0 408134 -508.04853 -508.04853 -0.0047703652 -0.039196426 0.012901534 0.011983797 -508.04853 0 Loop time of 0.974347 on 1 procs for 466 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 = -508.047415771 -508.048533699 -508.048533699 Force two-norm initial, final = 0.465775 3.65433e-05 Force max component initial, final = 0.405206 3.09414e-05 Final line search alpha, max atom move = 1 3.09414e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74897 | 0.74897 | 0.74897 | 0.0 | 76.87 Neigh | 0.095316 | 0.095316 | 0.095316 | 0.0 | 9.78 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.98 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.1004 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408134 -508.09277 -508.09277 -84.582302 7.5107493 135.38191 -396.63956 -508.09277 0 408200 -508.0934 -508.0934 12.201769 15.106856 3.8673083 17.631144 -508.0934 0 408300 -508.09342 -508.09342 1.6483316 0.24158249 6.72046 -2.0170478 -508.09342 0 408400 -508.09342 -508.09342 1.1182184 1.5861424 -1.273127 3.0416397 -508.09342 0 408500 -508.09342 -508.09342 -0.74317844 -0.66318645 -0.80584703 -0.76050184 -508.09342 0 408600 -508.09342 -508.09342 0.010065704 0.0096832877 0.011624687 0.0088891355 -508.09342 0 408700 -508.09342 -508.09342 0.00031028721 0.00022980757 0.00061407757 8.6976493e-05 -508.09342 0 408800 -508.09342 -508.09342 4.2156916e-07 8.3961946e-07 1.4289293e-07 2.8219509e-07 -508.09342 0 408900 -508.09342 -508.09342 7.3658174e-09 9.5394119e-09 1.9614881e-08 -7.0568406e-09 -508.09342 0 409000 -508.09342 -508.09342 3.1973509e-09 3.9624471e-10 7.2231439e-09 1.9726642e-09 -508.09342 0 409003 -508.09342 -508.09342 6.0829996e-09 6.848661e-09 5.0229342e-09 6.3774034e-09 -508.09342 0 Loop time of 1.15905 on 1 procs for 869 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 = -508.092771864 -508.093420342 -508.093420342 Force two-norm initial, final = 0.34503 1.03208e-11 Force max component initial, final = 0.313137 5.40619e-12 Final line search alpha, max atom move = 1 5.40619e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96213 | 0.96213 | 0.96213 | 0.0 | 83.01 Neigh | 0.038175 | 0.038175 | 0.038175 | 0.0 | 3.29 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 3.73 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.1145 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409003 -508.11956 -508.11956 -84.34591 -199.79279 133.86594 -187.11089 -508.11956 0 409100 -508.11971 -508.11971 0.16598028 0.40502179 -0.16711953 0.2600386 -508.11971 0 409200 -508.11971 -508.11971 0.7220023 0.83486394 0.43474027 0.89640268 -508.11971 0 409300 -508.11971 -508.11971 -0.88613232 -1.5841622 -0.61909438 -0.45514035 -508.11971 0 409400 -508.11971 -508.11971 0.079992163 -0.31348319 0.088734711 0.46472497 -508.11971 0 409500 -508.11971 -508.11971 0.030200505 0.052812951 -0.028213304 0.06600187 -508.11971 0 409600 -508.11971 -508.11971 0.0017151261 0.0053371405 0.010291433 -0.010483195 -508.11971 0 409651 -508.11971 -508.11971 -0.0069297874 -0.008882577 -0.0042149549 -0.0076918302 -508.11971 0 Loop time of 0.765993 on 1 procs for 648 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 = -508.119563008 -508.119714982 -508.119714982 Force two-norm initial, final = 0.244803 1.16233e-05 Force max component initial, final = 0.157715 7.0119e-06 Final line search alpha, max atom move = 1 7.0119e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66137 | 0.66137 | 0.66137 | 0.0 | 86.34 Neigh | 0.0097938 | 0.0097938 | 0.0097938 | 0.0 | 1.28 Comm | 0.035349 | 0.035349 | 0.035349 | 0.0 | 4.61 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.08 Other | | 0.05872 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409651 -508.12645 -508.12645 -96.295101 -420.59592 103.76404 27.946579 -508.12645 0 409700 -508.1265 -508.1265 -0.024715441 -0.57039019 0.23124056 0.2650033 -508.1265 0 409800 -508.1265 -508.1265 -0.6252406 -0.28916427 1.1886623 -2.7752199 -508.1265 0 409900 -508.1265 -508.1265 -0.084693501 -0.1514443 -0.065149518 -0.037486679 -508.1265 0 410000 -508.1265 -508.1265 0.0010707904 -0.0020957825 0.00089292122 0.0044152323 -508.1265 0 410087 -508.1265 -508.1265 1.12804e-06 -0.00031449099 -0.0001359516 0.00045382671 -508.1265 0 Loop time of 0.534269 on 1 procs for 436 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 = -508.126445528 -508.126499619 -508.126499619 Force two-norm initial, final = 0.343187 4.49588e-07 Force max component initial, final = 0.331992 3.58192e-07 Final line search alpha, max atom move = 1 3.58192e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4724 | 0.4724 | 0.4724 | 0.0 | 88.42 Neigh | 0.0038149 | 0.0038149 | 0.0038149 | 0.0 | 0.71 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 3.51 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.08 Other | | 0.03879 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410087 -508.1139 -508.1139 -100.36165 -564.21984 77.661347 185.47356 -508.1139 0 410100 -508.11408 -508.11408 -6.2148366 -8.4038699 -8.8802312 -1.3604087 -508.11408 0 410200 -508.11411 -508.11411 1.8930576 -1.4894489 7.6370919 -0.46847027 -508.11411 0 410300 -508.11411 -508.11411 -0.69552676 -2.5469491 -2.2513135 2.7116823 -508.11411 0 410400 -508.11411 -508.11411 0.91726874 0.81150994 0.56681395 1.3734823 -508.11411 0 410500 -508.11411 -508.11411 -0.001280643 0.00037984458 0.0068383251 -0.011060099 -508.11411 0 410600 -508.11411 -508.11411 0.00066627667 0.00065545462 0.00052573513 0.00081764025 -508.11411 0 410700 -508.11411 -508.11411 -5.0477959e-05 -7.2082059e-05 -2.5273035e-05 -5.4078782e-05 -508.11411 0 410800 -508.11411 -508.11411 9.1024694e-07 5.5117996e-07 9.7725376e-07 1.2023071e-06 -508.11411 0 410895 -508.11411 -508.11411 3.1598083e-09 2.290984e-08 -5.0754235e-09 -8.3549916e-09 -508.11411 0 Loop time of 0.910606 on 1 procs for 808 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 = -508.113897792 -508.114108687 -508.114108687 Force two-norm initial, final = 0.475688 2.01104e-11 Force max component initial, final = 0.445337 1.80864e-11 Final line search alpha, max atom move = 1 1.80864e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79352 | 0.79352 | 0.79352 | 0.0 | 87.14 Neigh | 0.0067005 | 0.0067005 | 0.0067005 | 0.0 | 0.74 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 2.52 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.08652 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 410895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410895 -508.08218 -508.08218 -109.18207 -635.10444 61.202973 246.35525 -508.08218 0 410900 -508.08237 -508.08237 -130.52635 -397.23633 61.355745 -55.698459 -508.08237 0 411000 -508.08248 -508.08248 -0.26207257 -0.4428939 -0.45575355 0.11242975 -508.08248 0 411100 -508.08248 -508.08248 -0.060647344 -0.05485367 -0.073507625 -0.053580738 -508.08248 0 411200 -508.08248 -508.08248 0.031325542 0.023981473 0.0062774564 0.063717696 -508.08248 0 411300 -508.08248 -508.08248 0.019769267 0.017197091 0.020960233 0.021150476 -508.08248 0 411400 -508.08248 -508.08248 -6.654261e-06 -3.8888647e-06 1.7489003e-05 -3.3562921e-05 -508.08248 0 411500 -508.08248 -508.08248 -1.7077791e-08 -1.0627939e-08 -2.0134457e-08 -2.0470976e-08 -508.08248 0 411600 -508.08248 -508.08248 -4.7338303e-09 -8.7771781e-10 -1.4287592e-09 -1.1895014e-08 -508.08248 0 411608 -508.08248 -508.08248 -1.6377376e-08 -4.8604456e-09 -1.7610948e-08 -2.6660736e-08 -508.08248 0 Loop time of 1.06377 on 1 procs for 713 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 = -508.08217755 -508.082479672 -508.082479672 Force two-norm initial, final = 0.543794 2.55437e-11 Force max component initial, final = 0.501268 2.1039e-11 Final line search alpha, max atom move = 1 2.1039e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91641 | 0.91641 | 0.91641 | 0.0 | 86.15 Neigh | 0.039386 | 0.039386 | 0.039386 | 0.0 | 3.70 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 3.28 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.0721 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411608 -508.01559 -508.01559 192.01898 96.823214 -89.87471 569.10842 -508.01559 0 411700 -508.01669 -508.01669 1.5178202 0.38103065 1.6987771 2.4736529 -508.01669 0 411800 -508.01669 -508.01669 0.0473375 0.0828998 0.063610625 -0.0044979259 -508.01669 0 411900 -508.01669 -508.01669 0.14029735 0.10991529 0.14409478 0.16688197 -508.01669 0 412000 -508.01669 -508.01669 -0.017003071 -0.15383583 0.044333653 0.058492965 -508.01669 0 412100 -508.01669 -508.01669 -0.00010183932 -9.3929593e-05 -0.00010448777 -0.00010710058 -508.01669 0 412200 -508.01669 -508.01669 -9.9036202e-08 -7.2474902e-07 -4.4021627e-08 4.7166205e-07 -508.01669 0 412300 -508.01669 -508.01669 -7.5575641e-08 -1.1908825e-07 -2.5431505e-07 1.4667638e-07 -508.01669 0 412400 -508.01669 -508.01669 -1.054622e-08 -7.7779732e-09 -1.4595927e-08 -9.2647599e-09 -508.01669 0 412414 -508.01669 -508.01669 1.1684077e-09 1.4841507e-09 1.465801e-09 5.5527138e-10 -508.01669 0 Loop time of 1.01466 on 1 procs for 806 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 = -508.01559026 -508.016687672 -508.016687672 Force two-norm initial, final = 0.482208 2.39463e-12 Force max component initial, final = 0.449161 1.17152e-12 Final line search alpha, max atom move = 1 1.17152e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86722 | 0.86722 | 0.86722 | 0.0 | 85.47 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 4.76 Comm | 0.024296 | 0.024296 | 0.024296 | 0.0 | 2.39 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.07378 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412414 -507.95578 -507.95578 -137.53245 -695.58786 11.126679 271.86382 -507.95578 0 412500 -507.95614 -507.95614 5.5335075 0.62382514 7.7869113 8.1897862 -507.95614 0 412600 -507.95614 -507.95614 -0.1342432 -0.24717847 0.27548506 -0.4310362 -507.95614 0 412700 -507.95614 -507.95614 -0.3248408 -0.090712432 -0.4030836 -0.48072636 -507.95614 0 412800 -507.95614 -507.95614 -0.0003324454 -0.0054892424 0.0051524571 -0.00066055084 -507.95614 0 412900 -507.95614 -507.95614 -3.1582871e-06 -3.0430381e-06 -3.2411897e-06 -3.1906336e-06 -507.95614 0 413000 -507.95614 -507.95614 1.0718841e-08 5.1895452e-09 8.7234333e-09 1.8243545e-08 -507.95614 0 413080 -507.95614 -507.95614 1.5162354e-09 4.8843355e-09 2.2845454e-09 -2.6201748e-09 -507.95614 0 Loop time of 0.720809 on 1 procs for 666 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 = -507.955776758 -507.956140499 -507.956140499 Force two-norm initial, final = 0.594292 5.71736e-12 Force max component initial, final = 0.549069 3.8564e-12 Final line search alpha, max atom move = 1 3.8564e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61687 | 0.61687 | 0.61687 | 0.0 | 85.58 Neigh | 0.021185 | 0.021185 | 0.021185 | 0.0 | 2.94 Comm | 0.020286 | 0.020286 | 0.020286 | 0.0 | 2.81 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.06164 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413080 -507.87887 -507.87887 -79.393585 -634.98818 28.446323 368.3611 -507.87887 0 413100 -507.87941 -507.87941 -46.738404 -48.8353 -97.375385 5.9954714 -507.87941 0 413200 -507.87947 -507.87947 -1.1944483 0.98658308 -3.2100987 -1.3598292 -507.87947 0 413300 -507.87947 -507.87947 -1.5627096 -4.3999903 0.97905978 -1.2671983 -507.87947 0 413400 -507.87947 -507.87947 0.024207456 -1.5884014 1.105078 0.5559458 -507.87947 0 413500 -507.87947 -507.87947 0.10264212 0.14345122 -0.053326142 0.21780128 -507.87947 0 413600 -507.87947 -507.87947 0.00053307281 0.0094141419 -0.0021594572 -0.0056554662 -507.87947 0 413700 -507.87947 -507.87947 -2.3706188e-05 -1.0060444e-05 -2.8707681e-05 -3.2350439e-05 -507.87947 0 413800 -507.87947 -507.87947 1.9927871e-08 3.0468032e-07 -4.9963926e-07 2.5474255e-07 -507.87947 0 413900 -507.87947 -507.87947 -5.1689149e-09 -2.623544e-09 -2.1354293e-08 8.4710926e-09 -507.87947 0 414000 -507.87947 -507.87947 8.0387935e-09 7.384173e-09 4.8262064e-09 1.1906001e-08 -507.87947 0 414025 -507.87947 -507.87947 2.4611014e-09 1.2513821e-09 3.8624539e-09 2.2694683e-09 -507.87947 0 Loop time of 1.74329 on 1 procs for 945 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 = -507.878870304 -507.879468751 -507.879468751 Force two-norm initial, final = 0.588494 4.65231e-12 Force max component initial, final = 0.501208 3.0484e-12 Final line search alpha, max atom move = 1 3.0484e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5872 | 1.5872 | 1.5872 | 0.0 | 91.05 Neigh | 0.01073 | 0.01073 | 0.01073 | 0.0 | 0.62 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 2.20 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1058 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414025 -507.79372 -507.79372 70.997794 -446.01001 58.35465 600.64874 -507.79372 0 414100 -507.7952 -507.7952 12.889015 8.120219 17.038405 13.50842 -507.7952 0 414200 -507.79522 -507.79522 -0.49201157 -0.75424081 -0.41515968 -0.30663421 -507.79522 0 414300 -507.79522 -507.79522 -0.040532517 0.3321926 -0.52865596 0.074865814 -507.79522 0 414400 -507.79522 -507.79522 3.7148149e-05 0.0008141468 -0.00088869883 0.00018599647 -507.79522 0 414500 -507.79522 -507.79522 8.078214e-08 5.8707347e-07 -2.3613367e-06 2.0166096e-06 -507.79522 0 414600 -507.79522 -507.79522 -4.8687466e-09 -6.2830953e-09 -1.2764114e-08 4.4409694e-09 -507.79522 0 414700 -507.79522 -507.79522 -3.2304262e-08 -4.4879325e-08 -2.0071971e-08 -3.1961489e-08 -507.79522 0 414715 -507.79522 -507.79522 1.9319798e-10 1.3294114e-08 -3.6084537e-10 -1.2353675e-08 -507.79522 0 Loop time of 1.04679 on 1 procs for 690 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.793724456 -507.795223888 -507.795223888 Force two-norm initial, final = 0.61358 1.50334e-11 Force max component initial, final = 0.4741 1.04965e-11 Final line search alpha, max atom move = 1 1.04965e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85284 | 0.85284 | 0.85284 | 0.0 | 81.47 Neigh | 0.069916 | 0.069916 | 0.069916 | 0.0 | 6.68 Comm | 0.02204 | 0.02204 | 0.02204 | 0.0 | 2.11 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.1011 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414715 -507.71316 -507.71316 170.87203 -283.72434 69.885742 726.45467 -507.71316 0 414800 -507.71523 -507.71523 -36.350435 -40.69315 -62.941402 -5.4167525 -507.71523 0 414900 -507.71528 -507.71528 -0.20817246 1.0838925 -1.4561824 -0.2522275 -507.71528 0 415000 -507.71528 -507.71528 0.030515208 0.89049982 -0.37200081 -0.42695338 -507.71528 0 415100 -507.71528 -507.71528 -0.0017480432 -0.0015238058 -0.0014437662 -0.0022765576 -507.71528 0 415200 -507.71528 -507.71528 -9.0252438e-06 -8.3588053e-06 -8.633052e-06 -1.0083874e-05 -507.71528 0 415300 -507.71528 -507.71528 -4.5946988e-09 -2.4841772e-08 -1.363793e-08 2.4695605e-08 -507.71528 0 415351 -507.71528 -507.71528 6.4856341e-09 1.7605988e-08 1.8219686e-09 2.8945698e-11 -507.71528 0 Loop time of 0.777761 on 1 procs for 636 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 = -507.71316306 -507.715275886 -507.715275886 Force two-norm initial, final = 0.646151 1.43134e-11 Force max component initial, final = 0.573472 1.39029e-11 Final line search alpha, max atom move = 1 1.39029e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61864 | 0.61864 | 0.61864 | 0.0 | 79.54 Neigh | 0.069885 | 0.069885 | 0.069885 | 0.0 | 8.99 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 3.12 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06411 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415351 -507.64385 -507.64385 177.49457 -188.36235 65.854051 654.99202 -507.64385 0 415400 -507.64544 -507.64544 -33.36418 97.842226 -66.218165 -131.7166 -507.64544 0 415500 -507.64552 -507.64552 -5.5657593 -1.6053447 -11.542346 -3.5495872 -507.64552 0 415600 -507.64552 -507.64552 -2.5446497 -2.3624803 -4.2789925 -0.99247621 -507.64552 0 415700 -507.64552 -507.64552 0.15640292 -0.56227562 0.54519536 0.48628902 -507.64552 0 415800 -507.64552 -507.64552 0.0033505892 0.055149773 -0.052736416 0.0076384104 -507.64552 0 415900 -507.64552 -507.64552 7.755962e-05 0.0010067187 0.0007061446 -0.0014801845 -507.64552 0 416000 -507.64552 -507.64552 3.9851605e-07 5.0129061e-06 3.6802409e-06 -7.4975988e-06 -507.64552 0 416100 -507.64552 -507.64552 -3.1592466e-07 -3.8756322e-07 -2.6052043e-07 -2.9969032e-07 -507.64552 0 416200 -507.64552 -507.64552 5.7095755e-09 6.7589524e-09 1.9320799e-08 -8.9510247e-09 -507.64552 0 416300 -507.64552 -507.64552 -1.2782578e-08 -2.651658e-09 -1.1861767e-08 -2.3834309e-08 -507.64552 0 416317 -507.64552 -507.64552 6.1452053e-09 5.3734352e-09 6.2383938e-09 6.8237867e-09 -507.64552 0 Loop time of 2.12882 on 1 procs for 966 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.643851451 -507.645523903 -507.645523903 Force two-norm initial, final = 0.564928 8.76248e-12 Force max component initial, final = 0.517169 5.38782e-12 Final line search alpha, max atom move = 1 5.38782e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8044 | 1.8044 | 1.8044 | 0.0 | 84.76 Neigh | 0.10222 | 0.10222 | 0.10222 | 0.0 | 4.80 Comm | 0.05354 | 0.05354 | 0.05354 | 0.0 | 2.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.05 Other | | 0.1674 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416317 -507.58857 -507.58857 188.61543 -49.334003 62.763646 552.41665 -507.58857 0 416400 -507.5897 -507.5897 2.0031572 -5.743325 6.5954293 5.1573673 -507.5897 0 416500 -507.58971 -507.58971 -0.23424322 0.061529472 -0.49306561 -0.27119353 -507.58971 0 416600 -507.58971 -507.58971 0.038793475 0.20866514 -0.29594759 0.20366287 -507.58971 0 416700 -507.58971 -507.58971 -0.0044236852 -0.0073184146 -0.0057757196 -0.0001769213 -507.58971 0 416701 -507.58971 -507.58971 0.0019035016 0.0068308602 0.005128035 -0.0062483903 -507.58971 0 Loop time of 0.472091 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 = -507.588567133 -507.589706681 -507.589706681 Force two-norm initial, final = 0.45985 1.08944e-05 Force max component initial, final = 0.436275 5.39595e-06 Final line search alpha, max atom move = 1 5.39595e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37892 | 0.37892 | 0.37892 | 0.0 | 80.26 Neigh | 0.039217 | 0.039217 | 0.039217 | 0.0 | 8.31 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03903 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416701 -507.55019 -507.55019 166.56076 42.3611 49.29332 408.02786 -507.55019 0 416800 -507.55077 -507.55077 -0.048959252 0.38690708 0.18568469 -0.71946952 -507.55077 0 416900 -507.55077 -507.55077 0.50890623 0.54222347 0.7434168 0.24107841 -507.55077 0 417000 -507.55077 -507.55077 0.32475402 0.25943842 -0.12091173 0.83573537 -507.55077 0 417100 -507.55077 -507.55077 0.033346328 -0.11642201 -0.077082083 0.29354308 -507.55077 0 417200 -507.55077 -507.55077 6.1781536e-05 -0.00012443162 3.2893401e-05 0.00027688282 -507.55077 0 417300 -507.55077 -507.55077 6.2744057e-06 -8.3280565e-06 2.2253659e-05 4.8976144e-06 -507.55077 0 417400 -507.55077 -507.55077 1.7338387e-08 3.2015298e-07 1.1040449e-07 -3.7854231e-07 -507.55077 0 417500 -507.55077 -507.55077 -1.6309012e-08 -1.5482724e-08 -2.7254763e-08 -6.18955e-09 -507.55077 0 417555 -507.55077 -507.55077 -5.7562341e-10 -5.3545443e-09 -2.3462377e-09 5.9739117e-09 -507.55077 0 Loop time of 1.00827 on 1 procs for 854 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 = -507.550188194 -507.55076625 -507.55076625 Force two-norm initial, final = 0.338258 6.88288e-12 Force max component initial, final = 0.322316 4.71919e-12 Final line search alpha, max atom move = 1 4.71919e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87416 | 0.87416 | 0.87416 | 0.0 | 86.70 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 2.13 Comm | 0.026936 | 0.026936 | 0.026936 | 0.0 | 2.67 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.10 Other | | 0.08458 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417555 -507.5291 -507.5291 86.823622 26.160412 23.621903 210.68855 -507.5291 0 417600 -507.52923 -507.52923 11.200997 31.64849 -3.4748119 5.4293147 -507.52923 0 417700 -507.52923 -507.52923 -0.04061214 0.47165601 -0.36274577 -0.23074666 -507.52923 0 417800 -507.52923 -507.52923 0.00049989227 -0.056518095 0.32232496 -0.26430719 -507.52923 0 417900 -507.52923 -507.52923 0.018750131 0.063518843 -0.0035131036 -0.0037553472 -507.52923 0 417981 -507.52923 -507.52923 0.00075303616 0.0031718324 -0.0046851744 0.0037724505 -507.52923 0 Loop time of 0.557822 on 1 procs for 426 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 = -507.529102044 -507.529234253 -507.529234253 Force two-norm initial, final = 0.173053 1.21574e-05 Force max component initial, final = 0.166462 3.70203e-06 Final line search alpha, max atom move = 1 3.70203e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 83.16 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 1.99 Comm | 0.029129 | 0.029129 | 0.029129 | 0.0 | 5.22 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.08 Other | | 0.05316 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417981 -507.52478 -507.52478 -4.303287 -0.97115051 -9.3526886 -2.5860219 -507.52478 0 418000 -507.52481 -507.52481 -3.6942252 -7.5608344 -6.5540357 3.0321944 -507.52481 0 418100 -507.52481 -507.52481 0.31831095 4.5486334 -4.047605 0.45390439 -507.52481 0 418200 -507.52481 -507.52481 -0.032400671 -0.85031709 1.30366 -0.55054488 -507.52481 0 418300 -507.52481 -507.52481 -0.42601377 -0.89380896 -0.20056029 -0.18367206 -507.52481 0 418400 -507.52481 -507.52481 0.0020049344 0.0129359 0.032310352 -0.039231448 -507.52481 0 418500 -507.52481 -507.52481 0.00012006558 5.4824443e-05 3.3700539e-05 0.00027167175 -507.52481 0 418600 -507.52481 -507.52481 2.2750352e-08 1.2018096e-07 -4.059085e-08 -1.1339051e-08 -507.52481 0 418700 -507.52481 -507.52481 -4.3818352e-09 6.7786584e-09 -7.2659137e-09 -1.265825e-08 -507.52481 0 418800 -507.52481 -507.52481 -7.6890703e-09 -1.0957685e-08 -1.1933273e-08 -1.7625315e-10 -507.52481 0 418821 -507.52481 -507.52481 4.6508113e-09 3.6539096e-09 7.0996465e-09 3.1988779e-09 -507.52481 0 Loop time of 0.973719 on 1 procs for 840 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 = -507.524776992 -507.524809276 -507.524809276 Force two-norm initial, final = 0.0267627 7.12988e-12 Force max component initial, final = 0.0122652 5.60981e-12 Final line search alpha, max atom move = 1 5.60981e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86041 | 0.86041 | 0.86041 | 0.0 | 88.36 Neigh | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.20 Comm | 0.032281 | 0.032281 | 0.032281 | 0.0 | 3.32 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.07798 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418821 -507.53842 -507.53842 -94.409834 -25.589725 -44.881874 -212.7579 -507.53842 0 418900 -507.53874 -507.53874 0.32109001 -0.38281402 -0.6497997 1.9958838 -507.53874 0 419000 -507.53874 -507.53874 0.78502285 -0.14767308 1.2117514 1.2909903 -507.53874 0 419100 -507.53874 -507.53874 0.63993162 1.0138437 -0.014049465 0.92000057 -507.53874 0 419200 -507.53874 -507.53874 0.041891404 0.23447759 0.66667702 -0.7754804 -507.53874 0 419300 -507.53874 -507.53874 0.01778427 0.015919317 0.01639917 0.021034324 -507.53874 0 419400 -507.53874 -507.53874 0.00029347026 0.00033289107 -0.0015525325 0.0021000522 -507.53874 0 419500 -507.53874 -507.53874 0.00017586195 0.00017987569 0.00042854857 -8.0838412e-05 -507.53874 0 419600 -507.53874 -507.53874 3.5942711e-08 5.8606861e-08 9.415461e-09 3.9805812e-08 -507.53874 0 419686 -507.53874 -507.53874 9.211167e-09 7.1237971e-09 1.2658859e-08 7.8508452e-09 -507.53874 0 Loop time of 1.15309 on 1 procs for 865 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 = -507.538423156 -507.538744163 -507.538744163 Force two-norm initial, final = 0.188185 1.48365e-11 Force max component initial, final = 0.16811 1.00012e-11 Final line search alpha, max atom move = 1 1.00012e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98677 | 0.98677 | 0.98677 | 0.0 | 85.58 Neigh | 0.015341 | 0.015341 | 0.015341 | 0.0 | 1.33 Comm | 0.026972 | 0.026972 | 0.026972 | 0.0 | 2.34 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.1229 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419686 -507.57101 -507.57101 -132.17951 53.113138 -73.469936 -376.18173 -507.57101 0 419700 -507.57167 -507.57167 85.867152 125.74378 73.688145 58.169529 -507.57167 0 419800 -507.57185 -507.57185 0.61192368 1.1676442 -0.043872959 0.71199983 -507.57185 0 419900 -507.57185 -507.57185 -0.3478091 -1.2444494 0.22531685 -0.024294776 -507.57185 0 420000 -507.57185 -507.57185 0.32654332 1.4015058 0.79801666 -1.2198925 -507.57185 0 420100 -507.57185 -507.57185 0.020325475 0.0034378214 0.09882245 -0.041283845 -507.57185 0 420200 -507.57185 -507.57185 0.037450575 0.53607669 -0.22474279 -0.19898217 -507.57185 0 420300 -507.57185 -507.57185 0.034037166 0.054140523 -0.0094529616 0.057423936 -507.57185 0 420400 -507.57185 -507.57185 2.3155347e-05 -7.9894972e-06 -2.5810456e-05 0.00010326599 -507.57185 0 420500 -507.57185 -507.57185 3.0040071e-07 3.6230391e-07 2.5125894e-07 2.8763929e-07 -507.57185 0 420600 -507.57185 -507.57185 -1.0222894e-08 -1.6599518e-08 -6.522877e-09 -7.5462859e-09 -507.57185 0 420659 -507.57185 -507.57185 -4.1466456e-09 -8.6915372e-09 2.7872669e-09 -6.5356665e-09 -507.57185 0 Loop time of 1.78663 on 1 procs for 973 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.571009015 -507.571848499 -507.571848499 Force two-norm initial, final = 0.326994 1.01145e-11 Force max component initial, final = 0.297201 6.86538e-12 Final line search alpha, max atom move = 1 6.86538e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 86.55 Neigh | 0.044477 | 0.044477 | 0.044477 | 0.0 | 2.49 Comm | 0.02816 | 0.02816 | 0.02816 | 0.0 | 1.58 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.1664 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420659 -507.6213 -507.6213 -126.68025 200.63846 -89.618517 -491.0607 -507.6213 0 420700 -507.62256 -507.62256 90.641109 94.203709 89.162489 88.55713 -507.62256 0 420800 -507.62268 -507.62268 -25.534781 -26.51026 -42.1578 -7.9362837 -507.62268 0 420900 -507.6227 -507.6227 -2.5580304 -5.1280583 -5.8010012 3.2549684 -507.6227 0 421000 -507.6227 -507.6227 1.1933601 2.0386972 1.5882895 -0.046906405 -507.6227 0 421100 -507.6227 -507.6227 0.009379899 -0.0022437067 -0.00032178283 0.030705186 -507.6227 0 421200 -507.6227 -507.6227 -0.0010601232 -0.0016985806 -0.001271202 -0.00021058708 -507.6227 0 421300 -507.6227 -507.6227 -2.4819965e-05 -2.5978623e-05 -1.4120753e-05 -3.4360519e-05 -507.6227 0 421400 -507.6227 -507.6227 -3.979884e-08 2.271434e-08 -6.8443761e-08 -7.36671e-08 -507.6227 0 421500 -507.6227 -507.6227 1.1240193e-08 1.178221e-08 9.6095715e-09 1.2328797e-08 -507.6227 0 421574 -507.6227 -507.6227 8.2826371e-09 2.4235521e-08 2.4012261e-09 -1.7888359e-09 -507.6227 0 Loop time of 1.29451 on 1 procs for 915 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621299909 -507.622698922 -507.622698922 Force two-norm initial, final = 0.450073 1.97485e-11 Force max component initial, final = 0.387884 1.9138e-11 Final line search alpha, max atom move = 1 1.9138e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 78.02 Neigh | 0.13985 | 0.13985 | 0.13985 | 0.0 | 10.80 Comm | 0.050487 | 0.050487 | 0.050487 | 0.0 | 3.90 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.08 Other | | 0.09302 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 280 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421574 -507.68689 -507.68689 -124.6139 313.02317 -102.55202 -584.31285 -507.68689 0 421600 -507.68858 -507.68858 -28.141661 39.329892 -19.909269 -103.8456 -507.68858 0 421700 -507.68884 -507.68884 -5.280509 -3.7370581 -6.5506016 -5.5538672 -507.68884 0 421800 -507.68884 -507.68884 -0.60247693 -1.8234643 -0.90540325 0.9214368 -507.68884 0 421900 -507.68884 -507.68884 -0.047249827 -0.083950567 -0.070559942 0.012761027 -507.68884 0 422000 -507.68884 -507.68884 -0.00068673494 -6.440729e-05 -0.0013668786 -0.00062891895 -507.68884 0 422100 -507.68884 -507.68884 -7.9949679e-06 -4.6350513e-05 -1.0415819e-05 3.2781428e-05 -507.68884 0 422200 -507.68884 -507.68884 -5.1066455e-08 -2.0305409e-08 -5.0110278e-09 -1.2788293e-07 -507.68884 0 422300 -507.68884 -507.68884 1.7654966e-08 4.2251137e-08 -6.165238e-08 7.2366141e-08 -507.68884 0 422343 -507.68884 -507.68884 3.9691043e-10 3.0596947e-09 -1.0710812e-09 -7.9788219e-10 -507.68884 0 Loop time of 0.910616 on 1 procs for 769 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 = -507.686889454 -507.688842691 -507.688842691 Force two-norm initial, final = 0.557748 3.98471e-12 Force max component initial, final = 0.461438 2.41542e-12 Final line search alpha, max atom move = 1 2.41542e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77504 | 0.77504 | 0.77504 | 0.0 | 85.11 Neigh | 0.043402 | 0.043402 | 0.043402 | 0.0 | 4.77 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.65 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.06712 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422343 -507.76412 -507.76412 -69.040823 449.72025 -103.19387 -553.64885 -507.76412 0 422400 -507.76568 -507.76568 -30.281544 -40.341757 -44.832819 -5.6700558 -507.76568 0 422500 -507.76575 -507.76575 11.018596 21.697721 25.538545 -14.180478 -507.76575 0 422600 -507.76575 -507.76575 0.32118143 -2.891262 -5.2078497 9.062656 -507.76575 0 422700 -507.76575 -507.76575 0.014981634 0.32914081 -2.6504314 2.3662355 -507.76575 0 422800 -507.76576 -507.76576 -0.011520688 -0.32074775 -0.45751767 0.74370336 -507.76576 0 422900 -507.76576 -507.76576 -0.01490905 -0.018918608 -0.015108174 -0.010700368 -507.76576 0 423000 -507.76576 -507.76576 -4.4934211e-05 -0.00045541525 0.00054225235 -0.00022163974 -507.76576 0 423100 -507.76576 -507.76576 8.0119761e-08 1.4653534e-05 -1.5103315e-05 6.9014037e-07 -507.76576 0 423200 -507.76576 -507.76576 -6.9046041e-08 -1.125491e-07 -4.4951341e-08 -4.9637684e-08 -507.76576 0 423300 -507.76576 -507.76576 -4.7783803e-09 5.3507851e-09 -7.7331127e-09 -1.1952813e-08 -507.76576 0 423400 -507.76576 -507.76576 4.2010596e-10 5.1388718e-10 -2.9682942e-10 1.0432601e-09 -507.76576 0 423433 -507.76576 -507.76576 3.5732721e-10 3.1005943e-10 2.3581547e-09 -1.5962325e-09 -507.76576 0 Loop time of 1.98382 on 1 procs for 1090 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 = -507.76411705 -507.765755329 -507.765755329 Force two-norm initial, final = 0.592166 2.65244e-12 Force max component initial, final = 0.437117 1.86168e-12 Final line search alpha, max atom move = 1 1.86168e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 75.84 Neigh | 0.28417 | 0.28417 | 0.28417 | 0.0 | 14.32 Comm | 0.052923 | 0.052923 | 0.052923 | 0.0 | 2.67 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.1407 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 218 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 : 423433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423433 -507.8416 -507.8416 74.929977 655.50856 -69.884889 -360.83374 -507.8416 0 423500 -507.84228 -507.84228 1.5912766 2.7322339 1.8879492 0.15364673 -507.84228 0 423600 -507.84229 -507.84229 -0.32047938 0.93734869 -1.3178875 -0.58089935 -507.84229 0 423700 -507.84229 -507.84229 0.023070599 0.0067590084 0.025654446 0.036798342 -507.84229 0 423800 -507.84229 -507.84229 0.0013891245 -0.0031358674 0.0062864989 0.0010167421 -507.84229 0 423900 -507.84229 -507.84229 -6.1691785e-08 -8.3026843e-07 -7.8281503e-07 1.4280081e-06 -507.84229 0 423991 -507.84229 -507.84229 1.2584379e-08 3.1039762e-09 7.6861792e-09 2.6962983e-08 -507.84229 0 Loop time of 0.638676 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.841603279 -507.842291267 -507.842291267 Force two-norm initial, final = 0.602063 2.60386e-11 Force max component initial, final = 0.517449 2.12877e-11 Final line search alpha, max atom move = 1 2.12877e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54891 | 0.54891 | 0.54891 | 0.0 | 85.94 Neigh | 0.017267 | 0.017267 | 0.017267 | 0.0 | 2.70 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 2.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05431 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423991 -507.90887 -507.90887 140.68718 725.91214 -32.097685 -271.7529 -507.90887 0 424000 -507.90919 -507.90919 -202.59818 -239.36064 -72.464164 -295.96973 -507.90919 0 424100 -507.90928 -507.90928 2.6896536 0.47276665 10.481656 -2.885462 -507.90928 0 424200 -507.90928 -507.90928 -0.1057665 0.61260465 0.78980134 -1.7197055 -507.90928 0 424300 -507.90928 -507.90928 0.062180676 0.04715339 -0.09144272 0.23083136 -507.90928 0 424400 -507.90928 -507.90928 0.0079391836 0.0086961221 0.007867621 0.0072538077 -507.90928 0 424500 -507.90928 -507.90928 7.2459886e-07 5.1335103e-07 9.1119895e-07 7.4924661e-07 -507.90928 0 424589 -507.90928 -507.90928 9.7845398e-09 1.3905644e-08 5.6781909e-09 9.7697844e-09 -507.90928 0 Loop time of 0.846839 on 1 procs for 598 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 = -507.90886504 -507.909277412 -507.909277412 Force two-norm initial, final = 0.616528 2.03853e-11 Force max component initial, final = 0.573007 1.09736e-11 Final line search alpha, max atom move = 1 1.09736e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72766 | 0.72766 | 0.72766 | 0.0 | 85.93 Neigh | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.28 Comm | 0.031205 | 0.031205 | 0.031205 | 0.0 | 3.68 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.08 Other | | 0.06781 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424589 -507.96296 -507.96296 140.19989 684.48607 -9.0990388 -254.78735 -507.96296 0 424600 -507.96328 -507.96328 -8.9189916 -10.972572 -26.457328 10.672924 -507.96328 0 424700 -507.96335 -507.96335 0.37183673 0.26883012 0.16765463 0.67902544 -507.96335 0 424800 -507.96335 -507.96335 -0.03424157 -0.0055267117 -0.0091889841 -0.088009014 -507.96335 0 424900 -507.96335 -507.96335 -0.0033760637 0.0110018 -0.01731554 -0.0038144516 -507.96335 0 425000 -507.96335 -507.96335 3.089094e-07 1.6008257e-06 1.3391711e-06 -2.0132687e-06 -507.96335 0 425100 -507.96335 -507.96335 1.4804897e-10 3.1069544e-10 -1.0370315e-09 1.170483e-09 -507.96335 0 425117 -507.96335 -507.96335 -7.4053705e-10 -1.5439145e-08 1.5103893e-09 1.1707145e-08 -507.96335 0 Loop time of 1.01352 on 1 procs for 528 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 = -507.962960961 -507.963350191 -507.963350191 Force two-norm initial, final = 0.580633 1.63461e-11 Force max component initial, final = 0.540321 1.21842e-11 Final line search alpha, max atom move = 1 1.21842e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83378 | 0.83378 | 0.83378 | 0.0 | 82.27 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 4.17 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 2.77 Output | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.46 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.1042 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425117 -508.00356 -508.00356 103.41706 561.94228 -9.5337436 -242.15735 -508.00356 0 425200 -508.00392 -508.00392 -12.736844 -21.298383 -8.4267111 -8.4854369 -508.00392 0 425300 -508.00392 -508.00392 2.7936498 3.0880258 1.8206756 3.4722481 -508.00392 0 425400 -508.00392 -508.00392 -0.19056243 -0.62920514 -0.20840714 0.26592497 -508.00392 0 425500 -508.00392 -508.00392 0.080503091 0.11056606 0.069745651 0.06119756 -508.00392 0 425600 -508.00392 -508.00392 0.001507073 0.0011917915 0.0021892587 0.0011401687 -508.00392 0 425700 -508.00392 -508.00392 1.2363663e-05 1.0071217e-05 7.8271582e-06 1.9192613e-05 -508.00392 0 425800 -508.00392 -508.00392 -1.2784375e-10 8.331648e-09 -1.0309694e-08 1.5945148e-09 -508.00392 0 425858 -508.00392 -508.00392 4.5380772e-09 8.5281046e-09 4.6347593e-09 4.5136781e-10 -508.00392 0 Loop time of 0.809385 on 1 procs for 741 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 = -508.003559264 -508.003918189 -508.003918189 Force two-norm initial, final = 0.487701 1.15747e-11 Force max component initial, final = 0.443597 6.73048e-12 Final line search alpha, max atom move = 1 6.73048e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70169 | 0.70169 | 0.70169 | 0.0 | 86.69 Neigh | 0.017682 | 0.017682 | 0.017682 | 0.0 | 2.18 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 2.74 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.0669 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425858 -508.02977 -508.02977 52.728372 361.28763 -27.884954 -175.21756 -508.02977 0 425900 -508.02995 -508.02995 -31.72779 -26.825165 -21.490429 -46.867777 -508.02995 0 426000 -508.02995 -508.02995 0.57566492 0.11027111 0.1765046 1.4402191 -508.02995 0 426100 -508.02996 -508.02996 1.7319056 2.6161061 1.2812209 1.2983897 -508.02996 0 426200 -508.02996 -508.02996 0.011210545 -0.22323213 0.71971497 -0.46285121 -508.02996 0 426300 -508.02996 -508.02996 -0.014845597 0.014828256 -0.030047985 -0.029317061 -508.02996 0 426400 -508.02996 -508.02996 -0.00048600628 0.0016449385 -0.0016372141 -0.0014657433 -508.02996 0 426500 -508.02996 -508.02996 -6.8319494e-05 0.00033817142 -0.00028248913 -0.00026064077 -508.02996 0 426600 -508.02996 -508.02996 -9.6178368e-08 8.3388054e-06 -1.411184e-05 5.4844992e-06 -508.02996 0 426680 -508.02996 -508.02996 -1.1755718e-08 -1.964976e-09 -1.6311205e-08 -1.6990974e-08 -508.02996 0 Loop time of 0.939976 on 1 procs for 822 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 = -508.029773864 -508.029955471 -508.029955471 Force two-norm initial, final = 0.321278 2.40371e-11 Force max component initial, final = 0.2852 1.3414e-11 Final line search alpha, max atom move = 1 1.3414e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81767 | 0.81767 | 0.81767 | 0.0 | 86.99 Neigh | 0.01327 | 0.01327 | 0.01327 | 0.0 | 1.41 Comm | 0.037184 | 0.037184 | 0.037184 | 0.0 | 3.96 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07087 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426680 -508.03937 -508.03937 32.574246 139.35879 -32.678776 -8.9572756 -508.03937 0 426700 -508.03939 -508.03939 0.53888661 -3.5744152 6.6104583 -1.4193833 -508.03939 0 426800 -508.03939 -508.03939 -0.0043813663 -0.48711289 1.4308212 -0.95685237 -508.03939 0 426900 -508.03939 -508.03939 0.039373508 0.015962767 0.64175349 -0.53959573 -508.03939 0 427000 -508.03939 -508.03939 0.67888368 0.70520212 0.90088931 0.4305596 -508.03939 0 427100 -508.03939 -508.03939 0.16662122 0.18804422 0.18324355 0.12857589 -508.03939 0 427123 -508.03939 -508.03939 -0.031406913 -0.18159873 0.071858069 0.01551992 -508.03939 0 Loop time of 0.518379 on 1 procs for 443 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039372133 -508.039392564 -508.039392564 Force two-norm initial, final = 0.114334 0.000161272 Force max component initial, final = 0.110009 0.000143347 Final line search alpha, max atom move = 1 0.000143347 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 89.83 Neigh | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.33 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.38 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.08 Other | | 0.03815 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427123 -508.03076 -508.03076 55.230129 -38.918424 -14.880481 219.48929 -508.03076 0 427200 -508.03101 -508.03101 -25.448232 3.1991316 -41.138256 -38.405572 -508.03101 0 427300 -508.03101 -508.03101 0.45234987 -0.21708248 0.86341799 0.7107141 -508.03101 0 427400 -508.03101 -508.03101 0.89437775 0.51503589 0.77454135 1.393556 -508.03101 0 427500 -508.03101 -508.03101 0.029857307 0.15710497 -0.58288079 0.51534774 -508.03101 0 427600 -508.03101 -508.03101 0.0066764627 -0.047968556 0.0059250696 0.062072874 -508.03101 0 427700 -508.03101 -508.03101 0.24672162 0.40141703 0.11494364 0.22380419 -508.03101 0 427800 -508.03101 -508.03101 0.0057071657 0.04720201 -0.023016048 -0.0070644649 -508.03101 0 427900 -508.03101 -508.03101 1.8310425e-06 -7.4355926e-05 9.0586121e-05 -1.0737067e-05 -508.03101 0 428000 -508.03101 -508.03101 1.6646632e-08 7.8278521e-07 4.9780683e-07 -1.2306521e-06 -508.03101 0 428100 -508.03101 -508.03101 -1.1995717e-07 -6.4348734e-08 -1.5444555e-07 -1.4107723e-07 -508.03101 0 428200 -508.03101 -508.03101 -5.722647e-09 -8.2251284e-09 -2.0633102e-11 -8.9221795e-09 -508.03101 0 428212 -508.03101 -508.03101 -1.1804491e-09 -1.3014318e-09 -7.2472726e-10 -1.5151882e-09 -508.03101 0 Loop time of 1.24303 on 1 procs for 1089 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 = -508.030762203 -508.031013678 -508.031013678 Force two-norm initial, final = 0.187312 2.18066e-12 Force max component initial, final = 0.173266 1.19607e-12 Final line search alpha, max atom move = 1 1.19607e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 87.78 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 1.85 Comm | 0.031386 | 0.031386 | 0.031386 | 0.0 | 2.52 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.09 Other | | 0.09617 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 48 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 : 428212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428212 -508.00425 -508.00425 59.603101 -213.93895 -1.9947469 394.743 -508.00425 0 428300 -508.00497 -508.00497 -0.93569843 3.5050345 2.5535924 -8.8657222 -508.00497 0 428400 -508.00497 -508.00497 -0.62467973 -0.79871751 -1.6533269 0.57800528 -508.00497 0 428500 -508.00497 -508.00497 -0.020599785 0.022308091 -0.048327825 -0.03577962 -508.00497 0 428600 -508.00497 -508.00497 -0.0065434112 -0.01699112 0.0078575293 -0.010496643 -508.00497 0 428700 -508.00497 -508.00497 1.8597276e-06 2.0236814e-06 1.9222736e-06 1.6332279e-06 -508.00497 0 428800 -508.00497 -508.00497 4.3168751e-08 1.6809883e-08 4.0461761e-08 7.2234607e-08 -508.00497 0 428827 -508.00497 -508.00497 -1.2643899e-08 -6.3018246e-09 -1.8258086e-08 -1.3371785e-08 -508.00497 0 Loop time of 0.676372 on 1 procs for 615 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 = -508.004248115 -508.004967998 -508.004967998 Force two-norm initial, final = 0.370617 1.91425e-11 Force max component initial, final = 0.311635 1.44149e-11 Final line search alpha, max atom move = 1 1.44149e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58752 | 0.58752 | 0.58752 | 0.0 | 86.86 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 2.10 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 2.66 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05593 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428827 -507.9607 -507.9607 11.106515 -400.96495 -11.86715 446.15164 -507.9607 0 428900 -507.96158 -507.96158 24.730925 42.319861 10.182161 21.690754 -507.96158 0 429000 -507.96159 -507.96159 0.59293914 0.87935202 -0.6572916 1.556757 -507.96159 0 429100 -507.96159 -507.96159 0.035172603 0.029502896 -0.059427371 0.13544228 -507.96159 0 429200 -507.96159 -507.96159 -1.9364767e-05 -0.00093706207 -0.00083991516 0.0017188829 -507.96159 0 429300 -507.96159 -507.96159 2.7792489e-08 5.3840305e-07 2.5731611e-07 -7.1234169e-07 -507.96159 0 429400 -507.96159 -507.96159 1.1464365e-08 1.9147345e-08 6.7563844e-09 8.4893645e-09 -507.96159 0 429443 -507.96159 -507.96159 -1.718743e-10 1.3445765e-09 7.8377828e-10 -2.6439777e-09 -507.96159 0 Loop time of 0.675999 on 1 procs for 616 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 = -507.96069847 -507.96159195 -507.96159195 Force two-norm initial, final = 0.489537 2.73561e-12 Force max component initial, final = 0.352254 2.08726e-12 Final line search alpha, max atom move = 1 2.08726e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58317 | 0.58317 | 0.58317 | 0.0 | 86.27 Neigh | 0.018768 | 0.018768 | 0.018768 | 0.0 | 2.78 Comm | 0.020982 | 0.020982 | 0.020982 | 0.0 | 3.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05235 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429443 -507.90034 -507.90034 -68.60645 -570.50247 -41.706251 406.38937 -507.90034 0 429500 -507.90108 -507.90108 4.7675544 -3.784786 1.5025542 16.584895 -507.90108 0 429600 -507.9011 -507.9011 0.2849252 -0.35265016 -0.33087041 1.5382962 -507.9011 0 429700 -507.9011 -507.9011 1.1282317 1.2132736 2.2314455 -0.060024118 -507.9011 0 429800 -507.9011 -507.9011 0.04667583 -0.011211682 0.071855548 0.079383624 -507.9011 0 429900 -507.9011 -507.9011 0.00062160031 -0.0032408312 0.0051079582 -2.3260299e-06 -507.9011 0 429927 -507.9011 -507.9011 -0.00047899644 8.4920621e-05 -0.00036830845 -0.0011536015 -507.9011 0 Loop time of 0.553986 on 1 procs for 484 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 = -507.900339581 -507.901101029 -507.901101029 Force two-norm initial, final = 0.566049 1.10078e-06 Force max component initial, final = 0.450466 9.1072e-07 Final line search alpha, max atom move = 1 9.1072e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45639 | 0.45639 | 0.45639 | 0.0 | 82.38 Neigh | 0.036901 | 0.036901 | 0.036901 | 0.0 | 6.66 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 2.86 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.04387 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 78 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 : 429927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429927 -507.82398 -507.82398 -121.24267 -681.02664 -71.134418 388.43303 -507.82398 0 430000 -507.8247 -507.8247 -4.3383068 1.5379217 -7.5835033 -6.9693388 -507.8247 0 430100 -507.82471 -507.82471 0.11059175 0.021649836 0.18118742 0.128938 -507.82471 0 430200 -507.82471 -507.82471 0.046653748 0.082196787 0.012115573 0.045648884 -507.82471 0 430300 -507.82471 -507.82471 0.004231215 0.020033737 0.0084784161 -0.015818508 -507.82471 0 430400 -507.82471 -507.82471 0.00010395381 4.8417134e-05 0.00024826948 1.5174827e-05 -507.82471 0 430500 -507.82471 -507.82471 1.1554455e-06 -1.3473042e-06 1.4647835e-06 3.3488571e-06 -507.82471 0 430600 -507.82471 -507.82471 2.4997729e-08 3.0981526e-08 8.9259621e-09 3.5085698e-08 -507.82471 0 430700 -507.82471 -507.82471 7.0339689e-09 8.2321921e-09 4.4263442e-09 8.4433705e-09 -507.82471 0 430710 -507.82471 -507.82471 8.5953635e-09 5.9793013e-09 1.3902732e-08 5.9040573e-09 -507.82471 0 Loop time of 0.986773 on 1 procs for 783 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 = -507.82397813 -507.824706225 -507.824706225 Force two-norm initial, final = 0.631846 1.42153e-11 Force max component initial, final = 0.537743 1.09767e-11 Final line search alpha, max atom move = 1 1.09767e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85891 | 0.85891 | 0.85891 | 0.0 | 87.04 Neigh | 0.021531 | 0.021531 | 0.021531 | 0.0 | 2.18 Comm | 0.024253 | 0.024253 | 0.024253 | 0.0 | 2.46 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.09 Other | | 0.08105 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 43 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430710 -507.73588 -507.73588 -71.811047 -657.68609 -65.172531 507.42548 -507.73588 0 430800 -507.73709 -507.73709 -6.0337652 -12.217766 3.2429512 -9.1264808 -507.73709 0 430900 -507.73709 -507.73709 2.3101423 4.3479987 0.84989394 1.7325343 -507.73709 0 431000 -507.73709 -507.73709 -0.52316789 1.6442126 -1.5066152 -1.7071011 -507.73709 0 431100 -507.73709 -507.73709 0.42906552 0.35268219 0.39552943 0.53898492 -507.73709 0 431200 -507.73709 -507.73709 0.00012195461 9.2483224e-05 6.545888e-05 0.00020792172 -507.73709 0 431300 -507.73709 -507.73709 7.1786729e-06 4.0007624e-05 -4.6971255e-05 2.849965e-05 -507.73709 0 431400 -507.73709 -507.73709 1.087872e-07 1.4758716e-07 1.9321696e-07 -1.4442513e-08 -507.73709 0 431500 -507.73709 -507.73709 3.0348634e-09 3.3844279e-09 4.5226945e-09 1.1974679e-09 -507.73709 0 Loop time of 0.897709 on 1 procs for 790 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 = -507.735881236 -507.73709485 -507.73709485 Force two-norm initial, final = 0.673801 7.18115e-12 Force max component initial, final = 0.519305 3.57098e-12 Final line search alpha, max atom move = 1 3.57098e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77083 | 0.77083 | 0.77083 | 0.0 | 85.87 Neigh | 0.022325 | 0.022325 | 0.022325 | 0.0 | 2.49 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.08071 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431500 -507.64587 -507.64587 51.643669 -520.51446 -39.260651 714.70612 -507.64587 0 431600 -507.64818 -507.64818 17.168597 17.399938 19.283175 14.822677 -507.64818 0 431700 -507.64818 -507.64818 0.87949448 4.1996574 -1.377373 -0.18380087 -507.64818 0 431800 -507.64818 -507.64818 -1.3452189 -1.3512657 -0.81728014 -1.867111 -507.64818 0 431900 -507.64818 -507.64818 0.00520065 0.0048876427 0.0059853487 0.0047289584 -507.64818 0 432000 -507.64818 -507.64818 -0.00050409152 -0.00054496407 -0.00056492399 -0.0004023865 -507.64818 0 432100 -507.64818 -507.64818 -7.6796436e-08 -2.7615514e-06 1.9427941e-06 5.8836796e-07 -507.64818 0 432141 -507.64818 -507.64818 3.3169361e-08 2.4553397e-08 1.946695e-07 -1.1971482e-07 -507.64818 0 Loop time of 0.866937 on 1 procs for 641 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 = -507.645868151 -507.648183523 -507.648183523 Force two-norm initial, final = 0.726382 1.86067e-10 Force max component initial, final = 0.564351 1.53732e-10 Final line search alpha, max atom move = 1 1.53732e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74475 | 0.74475 | 0.74475 | 0.0 | 85.91 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 2.61 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 2.86 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.07399 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432141 -507.56403 -507.56403 76.847762 -450.79649 -38.058887 719.39867 -507.56403 0 432200 -507.56627 -507.56627 1.0932674 -10.634139 -1.3919967 15.305938 -507.56627 0 432300 -507.56633 -507.56633 -1.5739612 -2.0571781 -1.0839864 -1.580719 -507.56633 0 432400 -507.56633 -507.56633 -0.18371545 -0.12287987 -0.10374372 -0.32452274 -507.56633 0 432500 -507.56633 -507.56633 0.0022899343 0.094461854 0.067232433 -0.15482448 -507.56633 0 432600 -507.56633 -507.56633 -7.6452602e-05 0.00029876304 -0.00027416107 -0.00025395978 -507.56633 0 432700 -507.56633 -507.56633 -3.3717962e-05 -1.7149185e-05 -2.1628392e-05 -6.2376307e-05 -507.56633 0 432800 -507.56633 -507.56633 -3.771873e-09 -1.322361e-08 -3.0275465e-08 3.2183456e-08 -507.56633 0 432900 -507.56633 -507.56633 1.7460892e-08 -2.5126604e-09 5.5101589e-08 -2.0625255e-10 -507.56633 0 432924 -507.56633 -507.56633 -7.0499496e-10 -1.5937958e-09 -1.2954281e-09 7.7423902e-10 -507.56633 0 Loop time of 1.28208 on 1 procs for 783 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 = -507.564031089 -507.566331265 -507.566331265 Force two-norm initial, final = 0.699447 3.28618e-12 Force max component initial, final = 0.568154 1.25917e-12 Final line search alpha, max atom move = 1 1.25917e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 87.50 Neigh | 0.051515 | 0.051515 | 0.051515 | 0.0 | 4.02 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 1.94 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Other | | 0.08284 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432924 -507.49272 -507.49272 80.00909 -351.20546 -33.757944 624.99068 -507.49272 0 433000 -507.4944 -507.4944 -20.149569 -20.106847 -38.657497 -1.6843628 -507.4944 0 433100 -507.49442 -507.49442 -2.2982424 -0.93451067 -4.4762179 -1.4839985 -507.49442 0 433200 -507.49442 -507.49442 -1.5616354 -1.9135201 -0.82291887 -1.9484671 -507.49442 0 433300 -507.49442 -507.49442 -0.17885443 -0.13247314 -0.48815766 0.084067508 -507.49442 0 433400 -507.49442 -507.49442 -0.17965322 -0.091877589 -0.20040793 -0.24667415 -507.49442 0 433500 -507.49442 -507.49442 -0.048644853 -0.099644175 0.051178472 -0.097468855 -507.49442 0 433600 -507.49442 -507.49442 -0.033407383 -0.016835117 -0.069067514 -0.014319517 -507.49442 0 433700 -507.49442 -507.49442 -0.0003626093 -0.0007180038 -0.00017720864 -0.00019261547 -507.49442 0 433800 -507.49442 -507.49442 1.4469497e-06 8.8580577e-06 7.8208095e-07 -5.2992895e-06 -507.49442 0 433900 -507.49442 -507.49442 -5.1872248e-08 -2.0580647e-08 -3.9619791e-08 -9.5416304e-08 -507.49442 0 433974 -507.49442 -507.49442 -3.889932e-09 -4.4272001e-09 -2.0763699e-09 -5.1662258e-09 -507.49442 0 Loop time of 1.31637 on 1 procs for 1050 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 = -507.49271809 -507.494422853 -507.494422853 Force two-norm initial, final = 0.591431 7.67037e-12 Force max component initial, final = 0.493691 4.08065e-12 Final line search alpha, max atom move = 1 4.08065e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 83.74 Neigh | 0.043951 | 0.043951 | 0.043951 | 0.0 | 3.34 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 2.59 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.1347 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433974 -507.43436 -507.43436 102.84167 -189.87609 -23.051395 521.45251 -507.43436 0 434000 -507.43543 -507.43543 1.7549428 137.86573 -80.16396 -52.436937 -507.43543 0 434100 -507.43551 -507.43551 2.7356899 2.9252388 1.244083 4.0377479 -507.43551 0 434200 -507.43551 -507.43551 -1.4834654 -3.231907 -1.7006756 0.48218648 -507.43551 0 434300 -507.43551 -507.43551 -0.015332568 0.21989421 -0.32424517 0.058353255 -507.43551 0 434400 -507.43551 -507.43551 0.014198072 0.012102537 0.016560285 0.013931395 -507.43551 0 434500 -507.43551 -507.43551 0.00012562891 0.00014087015 0.00018544044 5.0576144e-05 -507.43551 0 434600 -507.43551 -507.43551 -1.5072549e-07 -1.0215815e-05 1.277231e-05 -3.0086712e-06 -507.43551 0 434700 -507.43551 -507.43551 4.7200274e-09 -1.7289899e-08 -3.9631905e-08 7.1081887e-08 -507.43551 0 434800 -507.43551 -507.43551 -5.53622e-09 -1.6098696e-08 -7.8268364e-09 7.3168726e-09 -507.43551 0 434803 -507.43551 -507.43551 -6.9118382e-10 1.4243341e-10 -2.7320569e-09 5.1607202e-10 -507.43551 0 Loop time of 1.27421 on 1 procs for 829 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 = -507.434364805 -507.435514421 -507.435514421 Force two-norm initial, final = 0.459713 3.25373e-12 Force max component initial, final = 0.411984 2.15886e-12 Final line search alpha, max atom move = 1 2.15886e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 84.70 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.08 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.10 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.03 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.08 Other | | 0.1404 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434803 -507.39186 -507.39186 116.69715 -34.857444 -13.115133 398.06402 -507.39186 0 434900 -507.39249 -507.39249 0.4133727 2.3880955 1.2886743 -2.4366517 -507.39249 0 435000 -507.3925 -507.3925 -0.20824069 -0.16770343 -0.137804 -0.31921464 -507.3925 0 435100 -507.3925 -507.3925 -0.099717321 0.029662708 -0.26081659 -0.067998075 -507.3925 0 435200 -507.3925 -507.3925 0.022031729 -0.022992564 0.0029548712 0.086132879 -507.3925 0 435300 -507.3925 -507.3925 -2.467322e-06 1.8654603e-06 -2.4760148e-06 -6.7914116e-06 -507.3925 0 435400 -507.3925 -507.3925 -7.3805244e-08 -2.8898026e-07 5.8840156e-08 8.7243708e-09 -507.3925 0 435500 -507.3925 -507.3925 1.8566511e-08 8.9734498e-09 1.2935619e-08 3.3790466e-08 -507.3925 0 435517 -507.3925 -507.3925 -5.8325969e-09 -5.876684e-09 4.9458466e-09 -1.6566953e-08 -507.3925 0 Loop time of 1.12827 on 1 procs for 714 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 = -507.391858602 -507.392498297 -507.392498297 Force two-norm initial, final = 0.33141 1.45942e-11 Force max component initial, final = 0.314558 1.30919e-11 Final line search alpha, max atom move = 1 1.30919e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95685 | 0.95685 | 0.95685 | 0.0 | 84.81 Neigh | 0.027783 | 0.027783 | 0.027783 | 0.0 | 2.46 Comm | 0.032995 | 0.032995 | 0.032995 | 0.0 | 2.92 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.1098 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435517 -507.36634 -507.36634 91.350604 29.265351 -4.2002461 248.98671 -507.36634 0 435600 -507.36656 -507.36656 -0.78133624 -0.90099934 -0.66861551 -0.77439389 -507.36656 0 435700 -507.36656 -507.36656 0.17486777 -0.57715779 0.93175139 0.17000971 -507.36656 0 435800 -507.36656 -507.36656 0.044301771 0.092638001 -0.019743881 0.060011193 -507.36656 0 435900 -507.36656 -507.36656 0.0052536697 0.0066550259 -0.00055072212 0.0096567052 -507.36656 0 436000 -507.36656 -507.36656 -2.4800219e-06 9.0836833e-05 -1.6613514e-05 -8.1663384e-05 -507.36656 0 436100 -507.36656 -507.36656 1.1504346e-07 -3.6719028e-06 -1.5447322e-06 5.5617654e-06 -507.36656 0 436200 -507.36656 -507.36656 3.9540138e-09 2.4483212e-09 5.4278947e-09 3.9858254e-09 -507.36656 0 436300 -507.36656 -507.36656 1.6507117e-09 7.930648e-09 -3.7526448e-09 7.7413188e-10 -507.36656 0 436343 -507.36656 -507.36656 6.2158379e-09 -4.3012399e-10 6.3447699e-09 1.2732868e-08 -507.36656 0 Loop time of 0.83031 on 1 procs for 826 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 = -507.366341395 -507.366564347 -507.366564347 Force two-norm initial, final = 0.205908 1.14988e-11 Force max component initial, final = 0.196788 1.00638e-11 Final line search alpha, max atom move = 1 1.00638e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72257 | 0.72257 | 0.72257 | 0.0 | 87.02 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 1.59 Comm | 0.023014 | 0.023014 | 0.023014 | 0.0 | 2.77 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.07051 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436343 -507.35719 -507.35719 40.169216 33.313452 1.9960484 85.198147 -507.35719 0 436400 -507.35721 -507.35721 -2.0095857 -8.0635888 3.7081803 -1.6733485 -507.35721 0 436500 -507.35721 -507.35721 1.7595035 5.0899228 -1.0433729 1.2319605 -507.35721 0 436600 -507.35721 -507.35721 -0.294294 -0.58072148 0.07334983 -0.37551036 -507.35721 0 436700 -507.35721 -507.35721 0.019347119 0.027103802 0.023378682 0.0075588728 -507.35721 0 436800 -507.35721 -507.35721 0.00029336797 0.0003469946 0.0002435045 0.00028960483 -507.35721 0 436900 -507.35721 -507.35721 7.7690595e-07 7.7839681e-06 -1.1800789e-05 6.3475389e-06 -507.35721 0 437000 -507.35721 -507.35721 1.1034673e-08 -5.3375773e-09 2.8054021e-08 1.0387576e-08 -507.35721 0 437009 -507.35721 -507.35721 -2.9951281e-09 -4.3693453e-09 -2.3661615e-09 -2.2498776e-09 -507.35721 0 Loop time of 1.04444 on 1 procs for 666 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 = -507.357188847 -507.357209503 -507.357209503 Force two-norm initial, final = 0.0738226 6.94778e-12 Force max component initial, final = 0.067345 3.45384e-12 Final line search alpha, max atom move = 1 3.45384e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90975 | 0.90975 | 0.90975 | 0.0 | 87.10 Neigh | 0.0045466 | 0.0045466 | 0.0045466 | 0.0 | 0.44 Comm | 0.029009 | 0.029009 | 0.029009 | 0.0 | 2.78 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.1003 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437009 -507.365 -507.365 -16.478513 32.672229 3.8862698 -85.994037 -507.365 0 437100 -507.3651 -507.3651 -0.79881908 -2.0743866 -0.50513464 0.18306397 -507.3651 0 437200 -507.3651 -507.3651 -0.492837 1.7232142 -0.30958203 -2.8921431 -507.3651 0 437300 -507.3651 -507.3651 -0.079323851 -0.0066297013 -0.35190655 0.1205647 -507.3651 0 437400 -507.3651 -507.3651 -0.24768617 -0.35602034 -0.19014193 -0.19689624 -507.3651 0 437500 -507.3651 -507.3651 -0.042223373 -0.042776283 -0.039444589 -0.044449246 -507.3651 0 437600 -507.3651 -507.3651 -0.066334228 -0.032753345 -0.082886943 -0.083362396 -507.3651 0 437700 -507.3651 -507.3651 -0.010031396 -0.011734533 0.0057433342 -0.024102988 -507.3651 0 437800 -507.3651 -507.3651 -1.8089617e-07 -3.924186e-06 -4.0532719e-06 7.4347693e-06 -507.3651 0 437900 -507.3651 -507.3651 -4.7125983e-08 -4.1604732e-08 -5.3662032e-08 -4.6111184e-08 -507.3651 0 437950 -507.3651 -507.3651 6.1813741e-09 1.7229246e-08 5.0297349e-09 -3.7148586e-09 -507.3651 0 Loop time of 0.962175 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.364995936 -507.365097654 -507.365097654 Force two-norm initial, final = 0.0857753 1.47023e-11 Force max component initial, final = 0.0679768 1.36188e-11 Final line search alpha, max atom move = 1 1.36188e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84481 | 0.84481 | 0.84481 | 0.0 | 87.80 Neigh | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 0.85 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 2.71 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08193 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 437950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437950 -507.3916 -507.3916 -55.812508 76.100797 4.1335447 -247.67187 -507.3916 0 438000 -507.39203 -507.39203 4.6363841 -7.9150197 26.047141 -4.2229691 -507.39203 0 438100 -507.39204 -507.39204 0.92724533 -1.2019105 1.8895567 2.0940899 -507.39204 0 438200 -507.39204 -507.39204 0.058202936 0.18864031 -0.073300315 0.059268816 -507.39204 0 438300 -507.39204 -507.39204 -0.20315416 0.10992241 -0.083769465 -0.63561543 -507.39204 0 438400 -507.39204 -507.39204 0.00021691952 0.00016026344 0.00094344494 -0.00045294983 -507.39204 0 438500 -507.39204 -507.39204 4.5508158e-06 1.1279065e-05 4.7271753e-05 -4.489837e-05 -507.39204 0 438600 -507.39204 -507.39204 -5.8787146e-09 7.1968991e-08 2.3632774e-08 -1.1323791e-07 -507.39204 0 438700 -507.39204 -507.39204 7.522327e-09 1.7083362e-08 4.698252e-11 5.4366366e-09 -507.39204 0 438745 -507.39204 -507.39204 -2.1764275e-09 -1.7116543e-09 -9.5927247e-09 4.7750966e-09 -507.39204 0 Loop time of 0.944527 on 1 procs for 795 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 = -507.391596804 -507.392044722 -507.392044722 Force two-norm initial, final = 0.223195 8.75457e-12 Force max component initial, final = 0.19577 7.58162e-12 Final line search alpha, max atom move = 1 7.58162e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81081 | 0.81081 | 0.81081 | 0.0 | 85.84 Neigh | 0.015458 | 0.015458 | 0.015458 | 0.0 | 1.64 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.46 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.09394 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438745 -507.43716 -507.43716 -50.312187 213.28766 7.4349475 -371.65916 -507.43716 0 438800 -507.43802 -507.43802 11.703056 -6.0137849 10.473745 30.649208 -507.43802 0 438900 -507.43807 -507.43807 -5.6177337 -15.14038 -8.5372594 6.8244378 -507.43807 0 439000 -507.43807 -507.43807 -0.82408026 -2.8141688 -0.96350061 1.3054286 -507.43807 0 439100 -507.43807 -507.43807 0.087196884 0.12000809 -0.069947124 0.21152968 -507.43807 0 439200 -507.43807 -507.43807 -0.12514615 -0.043843712 -0.21826987 -0.11332487 -507.43807 0 439300 -507.43807 -507.43807 0.0062153103 0.0075853408 0.0060211877 0.0050394024 -507.43807 0 439400 -507.43807 -507.43807 -0.0014807997 -0.0025026346 -0.00123128 -0.00070848467 -507.43807 0 439500 -507.43807 -507.43807 1.7402876e-06 3.4494837e-05 -3.1274517e-05 2.0005421e-06 -507.43807 0 439600 -507.43807 -507.43807 2.2033247e-08 6.122546e-12 1.652958e-08 4.9564037e-08 -507.43807 0 439634 -507.43807 -507.43807 2.1484557e-09 -1.3538758e-09 2.316625e-09 5.482618e-09 -507.43807 0 Loop time of 1.01389 on 1 procs for 889 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 = -507.437157369 -507.438074248 -507.438074248 Force two-norm initial, final = 0.360692 6.42134e-12 Force max component initial, final = 0.293736 4.33312e-12 Final line search alpha, max atom move = 1 4.33312e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.838 | 0.838 | 0.838 | 0.0 | 82.65 Neigh | 0.072285 | 0.072285 | 0.072285 | 0.0 | 7.13 Comm | 0.028466 | 0.028466 | 0.028466 | 0.0 | 2.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.0741 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 158 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 : 439634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439634 -507.49977 -507.49977 -28.462051 371.51437 14.976795 -471.87732 -507.49977 0 439700 -507.50118 -507.50118 -48.570671 -42.418974 -34.783265 -68.509773 -507.50118 0 439800 -507.50121 -507.50121 -0.88683156 0.81357814 -3.187677 -0.28639586 -507.50121 0 439900 -507.50121 -507.50121 -0.23500053 -0.24974279 -0.29715122 -0.15810759 -507.50121 0 440000 -507.50121 -507.50121 -0.017955543 -0.013105065 0.015292954 -0.056054518 -507.50121 0 440100 -507.50121 -507.50121 -1.4075669e-05 -0.00018884573 -4.8804933e-06 0.00015149922 -507.50121 0 440200 -507.50121 -507.50121 -1.75278e-07 -1.0192813e-07 -2.3544911e-07 -1.8845677e-07 -507.50121 0 440300 -507.50121 -507.50121 -1.5978608e-08 -9.1066239e-08 1.9775605e-08 2.3354811e-08 -507.50121 0 440400 -507.50121 -507.50121 9.6082254e-09 1.7316325e-08 2.3251512e-08 -1.174316e-08 -507.50121 0 440416 -507.50121 -507.50121 3.3720212e-09 4.6047921e-09 5.3235161e-09 1.8775551e-10 -507.50121 0 Loop time of 0.867061 on 1 procs for 782 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 = -507.499774217 -507.501213239 -507.501213239 Force two-norm initial, final = 0.498876 6.9019e-12 Force max component initial, final = 0.372877 4.20611e-12 Final line search alpha, max atom move = 1 4.20611e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72407 | 0.72407 | 0.72407 | 0.0 | 83.51 Neigh | 0.03368 | 0.03368 | 0.03368 | 0.0 | 3.88 Comm | 0.043075 | 0.043075 | 0.043075 | 0.0 | 4.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.08 Other | | 0.06533 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440416 -507.5769 -507.5769 -26.872729 476.08614 19.505943 -576.21027 -507.5769 0 440500 -507.57889 -507.57889 -5.535102 -5.2721367 -42.252242 30.919073 -507.57889 0 440600 -507.57896 -507.57896 2.3601263 -2.7689008 1.2925865 8.5566931 -507.57896 0 440700 -507.57896 -507.57896 0.66447202 1.9904078 0.98503014 -0.98202188 -507.57896 0 440800 -507.57896 -507.57896 -0.040359372 0.2229598 -0.19725459 -0.14678332 -507.57896 0 440900 -507.57896 -507.57896 -0.26742765 -0.39182427 -0.14996324 -0.26049544 -507.57896 0 441000 -507.57896 -507.57896 -0.10672199 0.025049336 -0.25483884 -0.090376457 -507.57896 0 441100 -507.57896 -507.57896 0.010025911 -0.047696958 0.088065841 -0.010291151 -507.57896 0 441200 -507.57896 -507.57896 0.0002261709 0.0016185958 -0.001170463 0.00023037994 -507.57896 0 441300 -507.57896 -507.57896 3.4964274e-08 5.3207765e-08 1.2756636e-07 -7.5881308e-08 -507.57896 0 441400 -507.57896 -507.57896 -1.0774251e-07 -1.6763061e-07 -1.7080839e-07 1.5211481e-08 -507.57896 0 441436 -507.57896 -507.57896 4.5145118e-09 6.0496454e-09 3.2386226e-09 4.2552673e-09 -507.57896 0 Loop time of 1.65216 on 1 procs for 1020 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 = -507.57690399 -507.578958369 -507.578958369 Force two-norm initial, final = 0.617675 7.44654e-12 Force max component initial, final = 0.455236 4.77782e-12 Final line search alpha, max atom move = 1 4.77782e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 84.34 Neigh | 0.082165 | 0.082165 | 0.082165 | 0.0 | 4.97 Comm | 0.035778 | 0.035778 | 0.035778 | 0.0 | 2.17 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.07 Other | | 0.1394 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 179 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 : 441436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441436 -507.66656 -507.66656 -48.100973 509.52756 14.750986 -668.58146 -507.66656 0 441500 -507.66893 -507.66893 37.785041 -7.8721489 85.015384 36.211889 -507.66893 0 441600 -507.66899 -507.66899 -2.89529 -1.6423119 -2.5339668 -4.5095914 -507.66899 0 441700 -507.66899 -507.66899 0.75579163 1.555454 0.57955145 0.13236943 -507.66899 0 441800 -507.66899 -507.66899 -0.21373535 -0.40858603 -0.10004164 -0.13257837 -507.66899 0 441900 -507.66899 -507.66899 0.007266051 -0.0022813635 0.012531913 0.011547604 -507.66899 0 442000 -507.66899 -507.66899 -0.00026511981 -3.3398179e-05 -0.00033251829 -0.00042944295 -507.66899 0 442100 -507.66899 -507.66899 3.1684e-06 2.7343226e-06 4.1059808e-06 2.6648965e-06 -507.66899 0 442200 -507.66899 -507.66899 -1.6810032e-09 3.3294327e-09 -3.6180288e-09 -4.7544135e-09 -507.66899 0 442300 -507.66899 -507.66899 6.53974e-09 9.0246261e-09 4.3265258e-09 6.2680681e-09 -507.66899 0 442314 -507.66899 -507.66899 5.0228988e-09 7.3193354e-09 3.9071198e-09 3.8422412e-09 -507.66899 0 Loop time of 1.04655 on 1 procs for 878 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 = -507.666564008 -507.668993203 -507.668993203 Force two-norm initial, final = 0.692508 7.3324e-12 Force max component initial, final = 0.528104 5.77914e-12 Final line search alpha, max atom move = 1 5.77914e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89067 | 0.89067 | 0.89067 | 0.0 | 85.11 Neigh | 0.03872 | 0.03872 | 0.03872 | 0.0 | 3.70 Comm | 0.028895 | 0.028895 | 0.028895 | 0.0 | 2.76 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.10 Other | | 0.08704 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442314 -507.76224 -507.76224 39.140672 631.83719 38.858448 -553.27362 -507.76224 0 442400 -507.76367 -507.76367 -11.289412 -3.815091 -3.6069455 -26.446198 -507.76367 0 442500 -507.7637 -507.7637 -1.1023863 -2.091796 -3.1116315 1.8962686 -507.7637 0 442600 -507.7637 -507.7637 -0.67804907 -2.9106124 0.5568999 0.31956526 -507.7637 0 442700 -507.7637 -507.7637 -0.42465013 -0.16527594 -0.80079773 -0.30787672 -507.7637 0 442800 -507.7637 -507.7637 -8.3176804e-05 0.0013741702 -0.00057230269 -0.0010513979 -507.7637 0 442900 -507.7637 -507.7637 5.0884776e-05 -0.00016433011 0.00014876939 0.00016821505 -507.7637 0 443000 -507.7637 -507.7637 -1.1749804e-05 -1.6296176e-05 -1.1401059e-05 -7.552177e-06 -507.7637 0 443100 -507.7637 -507.7637 2.021261e-07 2.2354106e-07 1.6677116e-07 2.1606608e-07 -507.7637 0 443187 -507.7637 -507.7637 -1.9962711e-09 3.81283e-09 -3.6314392e-09 -6.1702042e-09 -507.7637 0 Loop time of 1.01115 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762241236 -507.763696626 -507.763696626 Force two-norm initial, final = 0.681293 7.64242e-12 Force max component initial, final = 0.498973 4.87358e-12 Final line search alpha, max atom move = 1 4.87358e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83499 | 0.83499 | 0.83499 | 0.0 | 82.58 Neigh | 0.059713 | 0.059713 | 0.059713 | 0.0 | 5.91 Comm | 0.030175 | 0.030175 | 0.030175 | 0.0 | 2.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.08515 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443187 -507.85187 -507.85187 103.55299 681.6919 60.419625 -431.45257 -507.85187 0 443200 -507.85259 -507.85259 11.854789 9.1809185 6.3358309 20.047618 -507.85259 0 443300 -507.85272 -507.85272 -14.714536 -2.8081692 1.8460196 -43.181458 -507.85272 0 443400 -507.85272 -507.85272 -0.01061611 0.13079243 -2.4459366 2.2832958 -507.85272 0 443500 -507.85272 -507.85272 -0.19815707 -2.1516119 1.8817569 -0.32461614 -507.85272 0 443600 -507.85273 -507.85273 -0.60507945 -0.91320225 -0.41915073 -0.48288536 -507.85273 0 443700 -507.85273 -507.85273 -0.00043210401 -0.002106219 0.00038883612 0.00042107082 -507.85273 0 443800 -507.85273 -507.85273 -6.964947e-06 -2.3805218e-05 3.288939e-05 -2.9979013e-05 -507.85273 0 443900 -507.85273 -507.85273 -2.7200533e-07 -1.3314062e-06 -2.520613e-06 3.0360033e-06 -507.85273 0 444000 -507.85273 -507.85273 -6.470549e-09 -1.0202731e-08 2.6588713e-09 -1.1867788e-08 -507.85273 0 444002 -507.85273 -507.85273 -1.0384431e-09 -3.6305706e-10 -4.0381588e-09 1.2858865e-09 -507.85273 0 Loop time of 1.11857 on 1 procs for 815 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.851865459 -507.852725126 -507.852725126 Force two-norm initial, final = 0.648872 5.08167e-12 Force max component initial, final = 0.538293 3.18886e-12 Final line search alpha, max atom move = 1 3.18886e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90301 | 0.90301 | 0.90301 | 0.0 | 80.73 Neigh | 0.057617 | 0.057617 | 0.057617 | 0.0 | 5.15 Comm | 0.03523 | 0.03523 | 0.03523 | 0.0 | 3.15 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.1217 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444002 -507.92953 -507.92953 78.155323 590.61791 58.01026 -414.1622 -507.92953 0 444100 -507.93033 -507.93033 -9.8813194 26.020174 -4.66796 -50.996173 -507.93033 0 444200 -507.93034 -507.93034 -0.3061413 1.052166 -4.1359945 2.1654045 -507.93034 0 444300 -507.93034 -507.93034 -1.2024901 -3.3611102 -0.37440202 0.12804208 -507.93034 0 444400 -507.93034 -507.93034 0.42471549 0.20366036 0.56183185 0.50865427 -507.93034 0 444500 -507.93034 -507.93034 0.044896421 0.0062753594 0.06704873 0.061365174 -507.93034 0 444600 -507.93034 -507.93034 0.00035408669 -0.00025457447 0.00065594345 0.00066089108 -507.93034 0 444700 -507.93034 -507.93034 7.422927e-06 2.6361642e-06 8.0288812e-06 1.1603736e-05 -507.93034 0 444800 -507.93034 -507.93034 -4.2142752e-09 -1.0058667e-07 9.0209616e-08 -2.2657745e-09 -507.93034 0 444815 -507.93034 -507.93034 1.9221508e-08 1.095203e-08 2.2128054e-08 2.4584441e-08 -507.93034 0 Loop time of 1.15732 on 1 procs for 813 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 = -507.929530403 -507.930342931 -507.930342931 Force two-norm initial, final = 0.581866 2.81463e-11 Force max component initial, final = 0.466367 1.94161e-11 Final line search alpha, max atom move = 1 1.94161e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97323 | 0.97323 | 0.97323 | 0.0 | 84.09 Neigh | 0.062771 | 0.062771 | 0.062771 | 0.0 | 5.42 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.45 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.09191 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 121 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 : 444815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444815 -507.99337 -507.99337 11.094626 415.07642 59.343396 -441.13594 -507.99337 0 444900 -507.99426 -507.99426 -1.3132704 2.4649239 -16.567236 10.162501 -507.99426 0 445000 -507.99428 -507.99428 0.56401374 -0.044688569 -1.4183119 3.1550417 -507.99428 0 445100 -507.99428 -507.99428 -0.14900512 0.36906631 -1.1728517 0.35677003 -507.99428 0 445200 -507.99428 -507.99428 0.0099025006 0.074293854 -0.040840619 -0.0037457337 -507.99428 0 445300 -507.99428 -507.99428 0.00035340937 0.00058194609 0.00046335517 1.4926845e-05 -507.99428 0 445400 -507.99428 -507.99428 4.9077863e-05 4.7652127e-05 3.967496e-05 5.9906503e-05 -507.99428 0 445500 -507.99428 -507.99428 3.8037858e-08 2.6294183e-08 2.2128086e-08 6.5691304e-08 -507.99428 0 445531 -507.99428 -507.99428 3.1865256e-09 1.6117685e-09 1.0164182e-08 -2.2163734e-09 -507.99428 0 Loop time of 0.804397 on 1 procs for 716 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 = -507.993374321 -507.994278564 -507.994278564 Force two-norm initial, final = 0.494115 3.22625e-11 Force max component initial, final = 0.348321 8.02532e-12 Final line search alpha, max atom move = 1 8.02532e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67219 | 0.67219 | 0.67219 | 0.0 | 83.56 Neigh | 0.0304 | 0.0304 | 0.0304 | 0.0 | 3.78 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.80 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.07842 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445531 -508.04243 -508.04243 -40.902871 209.64833 73.505906 -405.86285 -508.04243 0 445600 -508.04313 -508.04313 -23.22837 -31.806946 -20.937644 -16.940519 -508.04313 0 445700 -508.04316 -508.04316 -5.1341828 -5.6853665 -4.229056 -5.488126 -508.04316 0 445800 -508.04316 -508.04316 -1.7196275 -0.58745409 -1.7349891 -2.8364394 -508.04316 0 445900 -508.04316 -508.04316 -0.042213225 -0.62201387 0.6770071 -0.1816329 -508.04316 0 446000 -508.04316 -508.04316 -0.0029778066 0.0026913823 -0.02511088 0.013486078 -508.04316 0 446100 -508.04316 -508.04316 -5.4003099e-05 -3.3859106e-05 -4.726772e-05 -8.088247e-05 -508.04316 0 446200 -508.04316 -508.04316 -1.1870517e-06 -1.6005749e-06 -1.2749513e-06 -6.8562877e-07 -508.04316 0 446293 -508.04316 -508.04316 -2.157155e-08 -2.5562816e-08 -2.5413321e-08 -1.3738515e-08 -508.04316 0 Loop time of 1.2152 on 1 procs for 762 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 = -508.042430027 -508.043163215 -508.043163215 Force two-norm initial, final = 0.37957 3.08879e-11 Force max component initial, final = 0.320445 2.01789e-11 Final line search alpha, max atom move = 1 2.01789e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97326 | 0.97326 | 0.97326 | 0.0 | 80.09 Neigh | 0.071301 | 0.071301 | 0.071301 | 0.0 | 5.87 Comm | 0.068595 | 0.068595 | 0.068595 | 0.0 | 5.64 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.1011 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446293 -508.07487 -508.07487 -44.083965 18.527377 97.446534 -248.22581 -508.07487 0 446300 -508.07505 -508.07505 31.440699 8.7543483 24.847053 60.720695 -508.07505 0 446400 -508.07514 -508.07514 -0.73985326 4.2546643 -4.4673663 -2.0068578 -508.07514 0 446500 -508.07514 -508.07514 -3.1461382 -0.82590885 -5.7924343 -2.8200713 -508.07514 0 446600 -508.07514 -508.07514 1.341087 1.8120295 1.5819469 0.62928454 -508.07514 0 446700 -508.07514 -508.07514 0.10016281 0.081215329 0.074727656 0.14454545 -508.07514 0 446800 -508.07514 -508.07514 -0.00023894382 -0.00044832839 -0.00056024913 0.00029174606 -508.07514 0 446900 -508.07514 -508.07514 -0.00023560412 -7.3448439e-05 -0.00026800897 -0.00036535494 -508.07514 0 447000 -508.07514 -508.07514 1.4554696e-08 -1.4870222e-06 -2.1096983e-07 1.7416561e-06 -508.07514 0 447100 -508.07514 -508.07514 -2.6404918e-09 -7.1320083e-09 1.8147654e-10 -9.7094348e-10 -508.07514 0 447105 -508.07514 -508.07514 1.0164245e-09 7.12559e-10 2.6913387e-10 2.0675806e-09 -508.07514 0 Loop time of 1.14996 on 1 procs for 812 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 = -508.074871624 -508.075143842 -508.075143842 Force two-norm initial, final = 0.220218 5.74249e-12 Force max component initial, final = 0.195966 1.63236e-12 Final line search alpha, max atom move = 1 1.63236e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94125 | 0.94125 | 0.94125 | 0.0 | 81.85 Neigh | 0.018133 | 0.018133 | 0.018133 | 0.0 | 1.58 Comm | 0.022965 | 0.022965 | 0.022965 | 0.0 | 2.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.1666 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447105 -508.08833 -508.08833 -24.549165 -166.53183 111.44005 -18.55571 -508.08833 0 447200 -508.08836 -508.08836 2.3071761 3.2253219 3.7196317 -0.023425206 -508.08836 0 447300 -508.08836 -508.08836 0.45347013 1.5953866 0.84930869 -1.0842849 -508.08836 0 447400 -508.08836 -508.08836 0.88654984 1.1800571 1.1582025 0.32138993 -508.08836 0 447500 -508.08836 -508.08836 -0.037766063 -0.017754294 0.0077013464 -0.10324524 -508.08836 0 447600 -508.08836 -508.08836 -0.0074782085 -0.0060108874 -0.036117073 0.019693335 -508.08836 0 447700 -508.08836 -508.08836 -0.00081509187 -0.0014061569 3.4948221e-06 -0.0010426135 -508.08836 0 447800 -508.08836 -508.08836 -9.7258645e-06 2.1889598e-05 -2.628309e-05 -2.4784102e-05 -508.08836 0 447900 -508.08836 -508.08836 -2.717524e-09 -8.8007598e-09 -2.6433743e-08 2.7081931e-08 -508.08836 0 448000 -508.08836 -508.08836 -1.1838198e-09 -4.135091e-09 -4.3395966e-09 4.9232281e-09 -508.08836 0 448024 -508.08836 -508.08836 -2.0652779e-09 -1.8308938e-09 -2.4078267e-09 -1.9571132e-09 -508.08836 0 Loop time of 1.75254 on 1 procs for 919 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 = -508.088330504 -508.088356355 -508.088356355 Force two-norm initial, final = 0.159728 3.37285e-12 Force max component initial, final = 0.131463 1.90062e-12 Final line search alpha, max atom move = 1 1.90062e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 90.45 Neigh | 0.0043294 | 0.0043294 | 0.0043294 | 0.0 | 0.25 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 1.57 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.06 Other | | 0.1343 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448024 -508.08225 -508.08225 -38.69879 -379.06375 90.043587 172.92379 -508.08225 0 448100 -508.08242 -508.08242 0.92021534 1.3515084 0.53124034 0.87789727 -508.08242 0 448200 -508.08242 -508.08242 -0.011662155 0.0082123321 0.0053942242 -0.04859302 -508.08242 0 448261 -508.08242 -508.08242 0.0034227431 -0.040089746 0.0097954361 0.040562539 -508.08242 0 Loop time of 0.295371 on 1 procs for 237 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082245441 -508.082420046 -508.082420046 Force two-norm initial, final = 0.340204 4.61815e-05 Force max component initial, final = 0.299234 3.20174e-05 Final line search alpha, max atom move = 1 3.20174e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24703 | 0.24703 | 0.24703 | 0.0 | 83.63 Neigh | 0.0071092 | 0.0071092 | 0.0071092 | 0.0 | 2.41 Comm | 0.0071242 | 0.0071242 | 0.0071242 | 0.0 | 2.41 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.08 Other | | 0.03383 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448261 -508.05781 -508.05781 -79.549411 -552.83341 47.416191 266.76899 -508.05781 0 448300 -508.05815 -508.05815 -11.761511 -3.4697955 -32.309661 0.4949223 -508.05815 0 448400 -508.05817 -508.05817 0.80172576 1.6499203 -0.7351063 1.4903633 -508.05817 0 448500 -508.05817 -508.05817 1.1117156 2.8011344 0.64766005 -0.11364754 -508.05817 0 448600 -508.05817 -508.05817 0.042260844 0.011355119 0.068251186 0.047176227 -508.05817 0 448700 -508.05817 -508.05817 0.00067173571 -0.0012225797 0.005131652 -0.0018938652 -508.05817 0 448800 -508.05817 -508.05817 -3.5623744e-06 -5.0538804e-06 -5.3784312e-06 -2.5481167e-07 -508.05817 0 448900 -508.05817 -508.05817 -1.7328919e-08 -6.6175995e-08 -3.515708e-08 4.9346316e-08 -508.05817 0 449000 -508.05817 -508.05817 -2.2598222e-10 8.5239738e-09 -4.0986027e-09 -5.1033178e-09 -508.05817 0 449100 -508.05817 -508.05817 2.5950591e-09 1.8354728e-09 3.4582192e-09 2.4914853e-09 -508.05817 0 449178 -508.05817 -508.05817 -2.8495409e-09 -4.2035513e-09 -3.1826408e-09 -1.1624305e-09 -508.05817 0 Loop time of 1.29854 on 1 procs for 917 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057811704 -508.058168047 -508.058168047 Force two-norm initial, final = 0.491564 4.63377e-12 Force max component initial, final = 0.436409 3.31905e-12 Final line search alpha, max atom move = 1 3.31905e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 85.26 Neigh | 0.033587 | 0.033587 | 0.033587 | 0.0 | 2.59 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 2.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.07 Other | | 0.1187 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449178 -508.01537 -508.01537 -121.48814 -656.15038 17.497049 274.18892 -508.01537 0 449200 -508.01572 -508.01572 -58.281207 -42.031009 -102.77475 -30.037859 -508.01572 0 449300 -508.01575 -508.01575 -0.90776114 -1.1529832 -0.78876667 -0.78153358 -508.01575 0 449400 -508.01575 -508.01575 0.11160947 0.1446549 0.1036809 0.086492602 -508.01575 0 449500 -508.01575 -508.01575 0.00010322112 -0.0039018772 -0.0064652558 0.010676796 -508.01575 0 449600 -508.01575 -508.01575 7.396266e-07 6.6683329e-05 -5.3607885e-05 -1.0856565e-05 -508.01575 0 449700 -508.01575 -508.01575 -1.502399e-08 -9.3862597e-08 -2.9157026e-08 7.7947655e-08 -508.01575 0 449750 -508.01575 -508.01575 -8.9570121e-09 -1.6391414e-08 -4.8203224e-09 -5.6593001e-09 -508.01575 0 Loop time of 0.645426 on 1 procs for 572 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 = -508.0153747 -508.015746259 -508.015746259 Force two-norm initial, final = 0.566581 1.46302e-11 Force max component initial, final = 0.51796 1.29423e-11 Final line search alpha, max atom move = 1 1.29423e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55654 | 0.55654 | 0.55654 | 0.0 | 86.23 Neigh | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.77 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 2.69 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05293 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449750 -507.95181 -507.95181 148.68704 88.153149 -155.19596 513.10393 -507.95181 0 449800 -507.95269 -507.95269 -49.516642 -81.850081 -25.59241 -41.107434 -507.95269 0 449900 -507.95272 -507.95272 0.25590079 -3.9794189 3.269038 1.4780833 -507.95272 0 450000 -507.95272 -507.95272 0.050826059 -0.051508144 0.73425931 -0.53027299 -507.95272 0 450100 -507.95272 -507.95272 -0.13752301 -0.29897798 -0.092785341 -0.020805702 -507.95272 0 450200 -507.95272 -507.95272 -0.15140119 -0.12105656 -0.14268825 -0.19045875 -507.95272 0 450300 -507.95272 -507.95272 0.00050269328 0.00041347655 0.00056407143 0.00053053186 -507.95272 0 450385 -507.95272 -507.95272 -3.1297332e-06 1.6025182e-05 -2.7504987e-06 -2.2663883e-05 -507.95272 0 Loop time of 0.702819 on 1 procs for 635 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 = -507.95180722 -507.952718899 -507.952718899 Force two-norm initial, final = 0.447687 2.26149e-08 Force max component initial, final = 0.405023 1.78892e-08 Final line search alpha, max atom move = 1 1.78892e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59438 | 0.59438 | 0.59438 | 0.0 | 84.57 Neigh | 0.036299 | 0.036299 | 0.036299 | 0.0 | 5.16 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 2.66 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.0527 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450385 -507.88229 -507.88229 -139.50321 -707.06605 -27.166862 315.72328 -507.88229 0 450400 -507.88272 -507.88272 33.696602 42.340034 33.170279 25.579493 -507.88272 0 450500 -507.88278 -507.88278 0.84914583 1.8888636 0.11988571 0.53868819 -507.88278 0 450600 -507.88278 -507.88278 0.44968037 0.18212169 0.09993634 1.0669831 -507.88278 0 450700 -507.88278 -507.88278 0.085706655 0.13830079 0.12514315 -0.006323978 -507.88278 0 450800 -507.88278 -507.88278 -0.074739671 -0.18294603 -0.027180132 -0.014092846 -507.88278 0 450900 -507.88278 -507.88278 -0.00010092332 -9.2531865e-05 -0.00013034306 -7.989503e-05 -507.88278 0 451000 -507.88278 -507.88278 1.5490361e-06 3.4207711e-06 1.7052639e-06 -4.7892674e-07 -507.88278 0 451100 -507.88278 -507.88278 -3.3970756e-09 -5.9364465e-09 -4.5350549e-09 2.8027469e-10 -507.88278 0 451141 -507.88278 -507.88278 -7.2407464e-10 -3.3413829e-09 -3.1915444e-09 4.3607034e-09 -507.88278 0 Loop time of 0.789986 on 1 procs for 756 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 = -507.882288428 -507.882778569 -507.882778569 Force two-norm initial, final = 0.618295 6.17611e-12 Force max component initial, final = 0.558204 3.44193e-12 Final line search alpha, max atom move = 1 3.44193e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68499 | 0.68499 | 0.68499 | 0.0 | 86.71 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 1.85 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.06755 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451141 -507.79916 -507.79916 -57.300503 -624.73303 -4.9918074 457.82332 -507.79916 0 451200 -507.80008 -507.80008 -0.7638421 8.6700664 -0.77351992 -10.188073 -507.80008 0 451300 -507.8001 -507.8001 -0.24738004 -0.18021894 -1.4845724 0.92265121 -507.8001 0 451400 -507.8001 -507.8001 1.377271 1.6665426 0.40582067 2.0594499 -507.8001 0 451500 -507.8001 -507.8001 0.0012894975 0.0031199814 0.0060445489 -0.0052960379 -507.8001 0 451600 -507.8001 -507.8001 -0.0011148513 -0.0019381532 -0.031923296 0.030516895 -507.8001 0 451700 -507.8001 -507.8001 -7.3086287e-06 3.7915546e-05 3.2713096e-05 -9.2554528e-05 -507.8001 0 451800 -507.8001 -507.8001 -1.4794552e-05 -2.1551945e-05 -1.4266205e-05 -8.5655064e-06 -507.8001 0 451900 -507.8001 -507.8001 8.4034971e-08 8.5558723e-08 8.8173423e-08 7.8372766e-08 -507.8001 0 452000 -507.8001 -507.8001 -3.5508394e-09 -1.5956111e-08 2.3689722e-09 2.934621e-09 -507.8001 0 452100 -507.8001 -507.8001 4.1665151e-09 4.6646982e-09 -1.2731602e-11 7.8475788e-09 -507.8001 0 452133 -507.8001 -507.8001 3.5324921e-10 -3.2347475e-10 6.3593844e-10 7.4728392e-10 -507.8001 0 Loop time of 1.32087 on 1 procs for 992 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 = -507.799158169 -507.800099657 -507.800099657 Force two-norm initial, final = 0.624608 2.10906e-12 Force max component initial, final = 0.493183 5.89826e-13 Final line search alpha, max atom move = 1 5.89826e-13 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 88.26 Neigh | 0.013323 | 0.013323 | 0.013323 | 0.0 | 1.01 Comm | 0.047082 | 0.047082 | 0.047082 | 0.0 | 3.56 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.09346 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452133 -507.71284 -507.71284 93.058501 -436.95853 26.365033 689.769 -507.71284 0 452200 -507.71485 -507.71485 -12.239764 -9.4818817 -24.46739 -2.7700196 -507.71485 0 452300 -507.71487 -507.71487 0.39522592 0.15233769 0.28054597 0.7527941 -507.71487 0 452400 -507.71487 -507.71487 -0.037291633 -0.011262394 -0.011259053 -0.089353451 -507.71487 0 452500 -507.71487 -507.71487 3.6718232e-06 4.4659845e-06 1.2503543e-05 -5.9540577e-06 -507.71487 0 452600 -507.71487 -507.71487 1.3482555e-08 -6.7294929e-07 -3.4564845e-07 1.0590454e-06 -507.71487 0 452680 -507.71487 -507.71487 -3.0299201e-09 -7.3434864e-09 2.1437082e-09 -3.8899821e-09 -507.71487 0 Loop time of 0.920013 on 1 procs for 547 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 = -507.712844025 -507.714865524 -507.714865524 Force two-norm initial, final = 0.671039 7.11863e-12 Force max component initial, final = 0.544539 5.79931e-12 Final line search alpha, max atom move = 1 5.79931e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 84.85 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 4.85 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 1.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.07621 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452680 -507.63438 -507.63438 138.45987 -332.98862 30.65488 717.71336 -507.63438 0 452700 -507.63627 -507.63627 25.757349 12.910238 53.030409 11.331401 -507.63627 0 452800 -507.6365 -507.6365 1.4554924 8.3441957 4.5797419 -8.5574604 -507.6365 0 452900 -507.6365 -507.6365 0.17099596 0.40265152 -0.071176671 0.18151303 -507.6365 0 452977 -507.6365 -507.6365 -0.042265874 -0.088811036 -0.054740814 0.016754228 -507.6365 0 Loop time of 0.361279 on 1 procs for 297 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 = -507.634381313 -507.636502235 -507.636502235 Force two-norm initial, final = 0.65282 8.64449e-05 Force max component initial, final = 0.566695 7.01472e-05 Final line search alpha, max atom move = 1 7.01472e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2913 | 0.2913 | 0.2913 | 0.0 | 80.63 Neigh | 0.033441 | 0.033441 | 0.033441 | 0.0 | 9.26 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 2.96 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.08 Other | | 0.02548 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452977 -507.56724 -507.56724 149.11262 -218.59487 32.763922 633.16881 -507.56724 0 453000 -507.56861 -507.56861 34.303572 22.301719 27.784017 52.824981 -507.56861 0 453100 -507.56883 -507.56883 -1.167264 -2.2925097 6.0590265 -7.2683087 -507.56883 0 453200 -507.56883 -507.56883 0.0083817711 0.11907835 0.17837142 -0.27230446 -507.56883 0 453300 -507.56883 -507.56883 9.1242238e-05 -2.6719471e-05 0.0013698234 -0.0010693772 -507.56883 0 453400 -507.56883 -507.56883 -1.2096252e-05 0.00014090761 -0.00017223042 -4.9659529e-06 -507.56883 0 453500 -507.56883 -507.56883 -2.1339702e-08 -4.7456608e-09 -8.8000546e-09 -5.0473391e-08 -507.56883 0 453600 -507.56883 -507.56883 4.6944235e-08 1.7479609e-08 5.9344014e-08 6.4009082e-08 -507.56883 0 453635 -507.56883 -507.56883 -2.3891396e-08 -6.0223106e-08 -1.1739589e-08 2.8850717e-10 -507.56883 0 Loop time of 0.817546 on 1 procs for 658 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 = -507.567235852 -507.56883405 -507.56883405 Force two-norm initial, final = 0.553301 5.31041e-11 Force max component initial, final = 0.500046 4.75747e-11 Final line search alpha, max atom move = 1 4.75747e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68476 | 0.68476 | 0.68476 | 0.0 | 83.76 Neigh | 0.03922 | 0.03922 | 0.03922 | 0.0 | 4.80 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 2.41 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.07309 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453635 -507.51432 -507.51432 165.84376 -65.563609 35.001209 528.09367 -507.51432 0 453700 -507.51536 -507.51536 20.361845 19.427911 27.122477 14.535146 -507.51536 0 453800 -507.51538 -507.51538 -7.3202054 -8.7997252 -9.4576313 -3.7032595 -507.51538 0 453900 -507.51538 -507.51538 1.2927538 0.70802625 2.3883198 0.78191531 -507.51538 0 454000 -507.51538 -507.51538 0.35628518 0.33488428 0.42440254 0.30956873 -507.51538 0 454100 -507.51538 -507.51538 -0.00094019067 -0.014691558 -0.0054922807 0.017363267 -507.51538 0 454200 -507.51538 -507.51538 -0.00018823433 -0.00035333948 -0.00013494306 -7.6420456e-05 -507.51538 0 454300 -507.51538 -507.51538 -9.2593357e-07 -7.4863326e-07 -8.6345806e-07 -1.1657094e-06 -507.51538 0 454400 -507.51538 -507.51538 -5.2436017e-08 -1.1637799e-07 -2.5303964e-08 -1.5626101e-08 -507.51538 0 454438 -507.51538 -507.51538 1.1202401e-08 6.8240465e-09 7.9988377e-09 1.8784318e-08 -507.51538 0 Loop time of 1.12316 on 1 procs for 803 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.51432209 -507.515382251 -507.515382251 Force two-norm initial, final = 0.439933 1.80972e-11 Force max component initial, final = 0.417153 1.48385e-11 Final line search alpha, max atom move = 1 1.48385e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93049 | 0.93049 | 0.93049 | 0.0 | 82.85 Neigh | 0.075381 | 0.075381 | 0.075381 | 0.0 | 6.71 Comm | 0.036249 | 0.036249 | 0.036249 | 0.0 | 3.23 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08004 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454438 -507.47824 -507.47824 147.95123 35.184535 28.6369 380.03224 -507.47824 0 454500 -507.47873 -507.47873 -10.352918 10.932862 -10.697345 -31.29427 -507.47873 0 454600 -507.47875 -507.47875 -0.055900903 -0.86362915 0.92569173 -0.22976529 -507.47875 0 454700 -507.47875 -507.47875 -0.0010891279 -0.0024824839 0.0016038909 -0.0023887907 -507.47875 0 454800 -507.47875 -507.47875 -1.3895643e-07 7.8677245e-06 9.1493684e-06 -1.7433962e-05 -507.47875 0 454900 -507.47875 -507.47875 -3.1849899e-07 -2.9030901e-07 -2.5559595e-07 -4.0959202e-07 -507.47875 0 455000 -507.47875 -507.47875 -3.2477315e-09 -4.8320631e-09 1.9663952e-08 -2.4575083e-08 -507.47875 0 455100 -507.47875 -507.47875 4.297646e-09 -1.0950568e-09 1.060833e-08 3.3796645e-09 -507.47875 0 455103 -507.47875 -507.47875 -4.1294936e-09 2.7291336e-09 -7.1644341e-09 -7.9531804e-09 -507.47875 0 Loop time of 0.700635 on 1 procs for 665 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.478236835 -507.47875026 -507.47875026 Force two-norm initial, final = 0.314051 8.97416e-12 Force max component initial, final = 0.300261 6.28401e-12 Final line search alpha, max atom move = 1 6.28401e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59703 | 0.59703 | 0.59703 | 0.0 | 85.21 Neigh | 0.025397 | 0.025397 | 0.025397 | 0.0 | 3.62 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 2.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.05781 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455103 -507.45908 -507.45908 76.749414 29.197437 13.719833 187.33097 -507.45908 0 455200 -507.45919 -507.45919 -4.1002414 -6.59244 -0.22876838 -5.479516 -507.45919 0 455300 -507.45919 -507.45919 0.09654846 0.10387924 0.11178096 0.073985177 -507.45919 0 455400 -507.45919 -507.45919 -7.9351244e-05 -0.0015054401 0.00062990649 0.00063747987 -507.45919 0 455500 -507.45919 -507.45919 -5.4951472e-05 -4.2122089e-05 -6.9553163e-05 -5.3179164e-05 -507.45919 0 455600 -507.45919 -507.45919 8.5969962e-09 4.2122243e-09 8.9784739e-09 1.260029e-08 -507.45919 0 455700 -507.45919 -507.45919 1.4155051e-09 -5.1743479e-09 4.5416066e-09 4.8792565e-09 -507.45919 0 455800 -507.45919 -507.45919 1.2500215e-09 2.6792368e-09 6.3987666e-10 4.3095105e-10 -507.45919 0 455843 -507.45919 -507.45919 1.6109572e-09 9.7233424e-10 2.0523228e-09 1.8082145e-09 -507.45919 0 Loop time of 1.43386 on 1 procs for 740 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.459078558 -507.459185749 -507.459185749 Force two-norm initial, final = 0.154279 2.6214e-12 Force max component initial, final = 0.148035 1.62196e-12 Final line search alpha, max atom move = 1 1.62196e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 87.75 Neigh | 0.0087943 | 0.0087943 | 0.0087943 | 0.0 | 0.61 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 2.30 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.1329 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455843 -507.45636 -507.45636 -0.31174294 13.340121 -5.5529084 -8.7224413 -507.45636 0 455900 -507.45639 -507.45639 -2.4733794 -4.9970825 0.77389953 -3.1969554 -507.45639 0 456000 -507.45639 -507.45639 -3.1697783 -4.2751784 -3.8755695 -1.3585871 -507.45639 0 456100 -507.45639 -507.45639 -0.97482672 0.67013779 -1.8568811 -1.7377369 -507.45639 0 456200 -507.45639 -507.45639 -1.3235604 -1.6064504 -1.0213996 -1.3428314 -507.45639 0 456300 -507.45639 -507.45639 -3.2193652e-05 -0.00044439951 0.00050358015 -0.0001557616 -507.45639 0 456400 -507.45639 -507.45639 -3.9386012e-05 -2.381754e-05 -6.190132e-05 -3.2439177e-05 -507.45639 0 456403 -507.45639 -507.45639 1.8702048e-05 4.664722e-06 2.9306288e-05 2.2135132e-05 -507.45639 0 Loop time of 0.80878 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 = energy tolerance Energy initial, next-to-last, final = -507.456358105 -507.45638847 -507.45638847 Force two-norm initial, final = 0.0287682 2.98195e-08 Force max component initial, final = 0.0121452 2.31607e-08 Final line search alpha, max atom move = 1 2.31607e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 90.01 Neigh | 0.0044625 | 0.0044625 | 0.0044625 | 0.0 | 0.55 Comm | 0.015365 | 0.015365 | 0.015365 | 0.0 | 1.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.07 Other | | 0.06031 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 456403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456403 -507.47148 -507.47148 -76.756873 -0.89828207 -27.45667 -201.91567 -507.47148 0 456500 -507.47178 -507.47178 0.39959087 0.21149337 1.6821979 -0.69491865 -507.47178 0 456600 -507.47178 -507.47178 -0.50725736 -0.75998851 -0.74281268 -0.018970886 -507.47178 0 456700 -507.47178 -507.47178 -0.30795987 -0.26574786 -0.31953118 -0.33860057 -507.47178 0 456800 -507.47178 -507.47178 0.038987304 0.10484168 -0.009254193 0.021374424 -507.47178 0 456900 -507.47178 -507.47178 -0.0031521801 -0.059065117 0.063867636 -0.014259059 -507.47178 0 457000 -507.47178 -507.47178 -0.0025151976 -0.01199001 0.0069661355 -0.0025217179 -507.47178 0 457100 -507.47178 -507.47178 -0.0091098467 -0.013796471 -0.0048471401 -0.0086859292 -507.47178 0 457120 -507.47178 -507.47178 0.00011546295 0.0016289795 -0.0014594555 0.00017686486 -507.47178 0 Loop time of 0.828065 on 1 procs for 717 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.471478596 -507.471779354 -507.471779354 Force two-norm initial, final = 0.176613 2.00388e-06 Force max component initial, final = 0.159572 1.28724e-06 Final line search alpha, max atom move = 1 1.28724e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69821 | 0.69821 | 0.69821 | 0.0 | 84.32 Neigh | 0.045603 | 0.045603 | 0.045603 | 0.0 | 5.51 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 2.53 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06241 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457120 -507.50553 -507.50553 -104.70197 85.767534 -44.644894 -355.22854 -507.50553 0 457200 -507.5063 -507.5063 -1.2928487 -1.9361465 4.7107521 -6.6531518 -507.5063 0 457300 -507.50631 -507.50631 0.13142767 1.7798966 -2.6935237 1.3079102 -507.50631 0 457400 -507.50631 -507.50631 -0.15755334 -0.14188565 -0.16224935 -0.168525 -507.50631 0 457500 -507.50631 -507.50631 -0.02855126 -0.023303435 -0.025534888 -0.036815457 -507.50631 0 457600 -507.50631 -507.50631 -0.00066842249 -1.975108e-06 -0.00031305958 -0.0016902328 -507.50631 0 457700 -507.50631 -507.50631 -1.4970306e-05 -2.4162747e-05 3.0131475e-05 -5.0879647e-05 -507.50631 0 457800 -507.50631 -507.50631 -6.9361285e-06 -8.2594264e-06 -6.0016264e-06 -6.5473328e-06 -507.50631 0 457900 -507.50631 -507.50631 -5.5691665e-09 -8.8530293e-09 1.1684046e-08 -1.9538516e-08 -507.50631 0 457989 -507.50631 -507.50631 7.3411266e-09 2.4867197e-08 -8.7816142e-09 5.9377969e-09 -507.50631 0 Loop time of 1.26385 on 1 procs for 869 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 = -507.505525833 -507.506308579 -507.506308579 Force two-norm initial, final = 0.312178 2.14713e-11 Force max component initial, final = 0.280701 1.96463e-11 Final line search alpha, max atom move = 1 1.96463e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 88.46 Neigh | 0.017076 | 0.017076 | 0.017076 | 0.0 | 1.35 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 2.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.07 Other | | 0.1015 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457989 -507.55733 -507.55733 -93.28308 238.78142 -52.18303 -466.44763 -507.55733 0 458000 -507.55835 -507.55835 -33.324082 -146.3184 -23.747822 70.093978 -507.55835 0 458100 -507.55862 -507.55862 -2.3394427 -4.3284742 16.098001 -18.787855 -507.55862 0 458200 -507.55865 -507.55865 -0.77740455 -3.2923869 2.1260835 -1.1659102 -507.55865 0 458300 -507.55865 -507.55865 0.75740391 0.46653692 1.6220465 0.18362831 -507.55865 0 458400 -507.55865 -507.55865 -0.35054235 -0.50440741 -0.50549914 -0.0417205 -507.55865 0 458500 -507.55865 -507.55865 0.00084566796 0.0013620249 0.0010637346 0.00011124429 -507.55865 0 458600 -507.55865 -507.55865 1.0699433e-05 -1.5185443e-05 2.1518745e-06 4.5131866e-05 -507.55865 0 458700 -507.55865 -507.55865 8.8211613e-06 8.8365856e-06 9.0785515e-06 8.5483467e-06 -507.55865 0 458800 -507.55865 -507.55865 -5.183414e-09 -2.80329e-09 4.0310689e-10 -1.3150059e-08 -507.55865 0 458857 -507.55865 -507.55865 7.5973555e-09 4.0981234e-09 7.3684718e-09 1.1325471e-08 -507.55865 0 Loop time of 0.867162 on 1 procs for 868 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 = -507.557331242 -507.558647894 -507.558647894 Force two-norm initial, final = 0.440632 1.16954e-11 Force max component initial, final = 0.368517 8.94777e-12 Final line search alpha, max atom move = 1 8.94777e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7156 | 0.7156 | 0.7156 | 0.0 | 82.52 Neigh | 0.056113 | 0.056113 | 0.056113 | 0.0 | 6.47 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 2.90 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.06932 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458857 -507.62447 -507.62447 -83.349827 366.3988 -55.408064 -561.04022 -507.62447 0 458900 -507.62627 -507.62627 -7.4102423 2.5409448 8.2765102 -33.048182 -507.62627 0 459000 -507.62635 -507.62635 -4.3457469 -1.2922098 3.8576023 -15.602633 -507.62635 0 459100 -507.62635 -507.62635 -0.26316942 1.0272495 0.96715098 -2.7839088 -507.62635 0 459200 -507.62635 -507.62635 -0.52483421 -1.7982613 -1.4864785 1.7102371 -507.62635 0 459300 -507.62635 -507.62635 0.16665958 0.17699337 0.16916668 0.15381869 -507.62635 0 459400 -507.62635 -507.62635 0.00182365 0.0017874584 0.0016770503 0.0020064414 -507.62635 0 459500 -507.62635 -507.62635 -1.7497123e-05 -2.7396653e-05 -2.474679e-05 -3.4792413e-07 -507.62635 0 459600 -507.62635 -507.62635 -9.0679115e-08 -2.4232788e-07 4.3887002e-07 -4.6857948e-07 -507.62635 0 459700 -507.62635 -507.62635 5.9057044e-09 7.9225639e-09 -3.1120718e-09 1.2906621e-08 -507.62635 0 459800 -507.62635 -507.62635 -1.0539389e-09 -7.399675e-09 -4.781881e-09 9.0197394e-09 -507.62635 0 459858 -507.62635 -507.62635 6.0889728e-10 -1.3829261e-09 -8.314927e-10 4.0411107e-09 -507.62635 0 Loop time of 0.983418 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.62447302 -507.626354935 -507.626354935 Force two-norm initial, final = 0.558226 3.85544e-12 Force max component initial, final = 0.443157 3.19216e-12 Final line search alpha, max atom move = 1 3.19216e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85108 | 0.85108 | 0.85108 | 0.0 | 86.54 Neigh | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.39 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.76 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.08053 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459858 -507.70446 -507.70446 -75.969035 446.04201 -59.4919 -614.45721 -507.70446 0 459900 -507.70637 -507.70637 -47.568914 -57.385532 -73.819577 -11.501633 -507.70637 0 460000 -507.70651 -507.70651 -8.4250571 -10.981375 -31.478121 17.184325 -507.70651 0 460100 -507.70653 -507.70653 0.15979279 4.115979 6.8269319 -10.463532 -507.70653 0 460200 -507.70653 -507.70653 -1.4754979 -2.0398715 -1.5467208 -0.83990138 -507.70653 0 460300 -507.70653 -507.70653 -0.042500581 0.015577534 -0.45373519 0.31065591 -507.70653 0 460400 -507.70653 -507.70653 -0.0070921899 -0.0082252288 -0.016437765 0.0033864239 -507.70653 0 460500 -507.70653 -507.70653 -0.0001112762 5.3579893e-05 -0.00010668632 -0.00028072219 -507.70653 0 460600 -507.70653 -507.70653 -5.6978142e-07 -4.0775796e-07 -1.9271177e-07 -1.1088745e-06 -507.70653 0 460700 -507.70653 -507.70653 -1.6412723e-08 -2.0108156e-08 -5.1824874e-09 -2.3947525e-08 -507.70653 0 460744 -507.70653 -507.70653 9.0872042e-09 1.8824466e-08 1.3476448e-09 7.0895018e-09 -507.70653 0 Loop time of 1.00987 on 1 procs for 886 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 = -507.704461165 -507.706534353 -507.706534353 Force two-norm initial, final = 0.628518 1.72544e-11 Force max component initial, final = 0.485241 1.48602e-11 Final line search alpha, max atom move = 1 1.48602e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77724 | 0.77724 | 0.77724 | 0.0 | 76.96 Neigh | 0.1259 | 0.1259 | 0.1259 | 0.0 | 12.47 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 3.16 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.08 Other | | 0.07381 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 250 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 : 460744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460744 -507.78948 -507.78948 44.202654 624.64259 -30.419187 -461.61544 -507.78948 0 460800 -507.79052 -507.79052 1.8632582 27.667717 -5.3110901 -16.766853 -507.79052 0 460900 -507.79056 -507.79056 1.0291683 1.7289121 0.97277703 0.38581579 -507.79056 0 461000 -507.79056 -507.79056 0.29121938 2.0082489 0.44909674 -1.5836875 -507.79056 0 461100 -507.79056 -507.79056 -0.16091961 -2.1535776 0.61922208 1.0515967 -507.79056 0 461200 -507.79056 -507.79056 -0.036521825 -0.075774479 0.038360059 -0.072151056 -507.79056 0 461300 -507.79056 -507.79056 -0.013762648 -0.015244138 -0.0046782603 -0.021365544 -507.79056 0 461400 -507.79056 -507.79056 -0.00035842095 -0.00028609893 -0.00021761612 -0.00057154781 -507.79056 0 461500 -507.79056 -507.79056 -7.3309367e-06 1.0908743e-06 -5.0516281e-06 -1.8032056e-05 -507.79056 0 461600 -507.79056 -507.79056 -6.7248188e-08 -7.9795949e-08 -8.4382521e-08 -3.7566094e-08 -507.79056 0 461661 -507.79056 -507.79056 6.5480189e-09 1.2434474e-08 7.7432439e-09 -5.3366099e-10 -507.79056 0 Loop time of 0.918949 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.789484153 -507.79056129 -507.79056129 Force two-norm initial, final = 0.627629 1.1612e-11 Force max component initial, final = 0.493182 9.8143e-12 Final line search alpha, max atom move = 1 9.8143e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79387 | 0.79387 | 0.79387 | 0.0 | 86.39 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 2.54 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 2.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.10 Other | | 0.07521 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461661 -507.86743 -507.86743 130.1339 719.10072 7.4137688 -336.1128 -507.86743 0 461700 -507.86798 -507.86798 13.244336 15.764795 -10.11642 34.084632 -507.86798 0 461800 -507.86801 -507.86801 -2.8068794 -5.0555283 -2.6075468 -0.75756321 -507.86801 0 461900 -507.86801 -507.86801 -0.87879182 -0.14219017 -1.3186728 -1.1755125 -507.86801 0 462000 -507.86801 -507.86801 0.17423495 -0.0243723 0.045356242 0.50172091 -507.86801 0 462100 -507.86801 -507.86801 0.0035423868 0.0037597159 0.0030197278 0.0038477165 -507.86801 0 462200 -507.86801 -507.86801 5.2580806e-08 -1.1822429e-06 2.0868114e-06 -7.4682602e-07 -507.86801 0 462300 -507.86801 -507.86801 -2.9671039e-08 -3.188747e-08 -3.1187972e-08 -2.5937674e-08 -507.86801 0 462358 -507.86801 -507.86801 1.4328664e-09 1.9926056e-09 1.296632e-09 1.0093617e-09 -507.86801 0 Loop time of 0.753568 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.86743383 -507.868007164 -507.868007164 Force two-norm initial, final = 0.632993 4.32304e-12 Force max component initial, final = 0.56772 1.57268e-12 Final line search alpha, max atom move = 1 1.57268e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64003 | 0.64003 | 0.64003 | 0.0 | 84.93 Neigh | 0.029046 | 0.029046 | 0.029046 | 0.0 | 3.85 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.06238 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462358 -507.93334 -507.93334 135.62267 683.56626 28.450069 -305.14833 -507.93334 0 462400 -507.93382 -507.93382 -8.1188498 -21.066288 -14.616723 11.326462 -507.93382 0 462500 -507.93385 -507.93385 -1.7367709 -1.5169838 -1.0572151 -2.6361139 -507.93385 0 462600 -507.93385 -507.93385 -0.052644938 0.36277786 -0.083268876 -0.4374438 -507.93385 0 462700 -507.93385 -507.93385 0.6152395 1.072968 0.62384809 0.14890246 -507.93385 0 462800 -507.93385 -507.93385 -0.0029251156 -0.0039607422 -0.0024874331 -0.0023271715 -507.93385 0 462900 -507.93385 -507.93385 -9.7937356e-06 1.9553968e-05 -2.289356e-05 -2.6041614e-05 -507.93385 0 463000 -507.93385 -507.93385 -4.585314e-07 -1.9704803e-06 -3.7373103e-06 4.3321964e-06 -507.93385 0 463100 -507.93385 -507.93385 -4.1453738e-08 -7.3975844e-08 7.5467201e-08 -1.2585257e-07 -507.93385 0 463200 -507.93385 -507.93385 1.5060847e-08 -1.4619534e-09 2.8371034e-08 1.8273461e-08 -507.93385 0 463247 -507.93385 -507.93385 -1.165391e-09 -8.6032158e-10 -2.8788493e-09 2.4299788e-10 -507.93385 0 Loop time of 0.882854 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.933342155 -507.933845405 -507.933845405 Force two-norm initial, final = 0.597004 2.80659e-12 Force max component initial, final = 0.53967 2.27304e-12 Final line search alpha, max atom move = 1 2.27304e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76509 | 0.76509 | 0.76509 | 0.0 | 86.66 Neigh | 0.021703 | 0.021703 | 0.021703 | 0.0 | 2.46 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.07106 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463247 -507.98599 -507.98599 81.698856 541.85732 19.54432 -316.30507 -507.98599 0 463300 -507.9865 -507.9865 21.19817 10.635093 35.772541 17.186875 -507.9865 0 463400 -507.98653 -507.98653 -0.4553318 -0.38145121 -0.47059166 -0.51395254 -507.98653 0 463500 -507.98653 -507.98653 0.01163312 -0.13257212 -0.068946576 0.23641805 -507.98653 0 463600 -507.98653 -507.98653 -0.04006764 0.513907 -1.2150361 0.5809262 -507.98653 0 463700 -507.98653 -507.98653 -0.017685251 -0.018196184 -0.014830625 -0.020028945 -507.98653 0 463800 -507.98653 -507.98653 -1.4462705e-05 -3.6810861e-05 -1.2610521e-05 6.0332679e-06 -507.98653 0 463900 -507.98653 -507.98653 1.898052e-08 4.339611e-08 -1.6469974e-08 3.0015423e-08 -507.98653 0 463966 -507.98653 -507.98653 -2.0518548e-08 -2.4794105e-08 -1.441114e-08 -2.2350399e-08 -507.98653 0 Loop time of 0.717968 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.98598585 -507.986525827 -507.986525827 Force two-norm initial, final = 0.50293 2.928e-11 Force max component initial, final = 0.427797 1.957e-11 Final line search alpha, max atom move = 1 1.957e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62121 | 0.62121 | 0.62121 | 0.0 | 86.52 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 2.60 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 2.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.05762 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463966 -508.02435 -508.02435 15.394478 330.27986 2.4986669 -286.59509 -508.02435 0 464000 -508.02473 -508.02473 12.839941 -0.59297355 24.388689 14.724107 -508.02473 0 464100 -508.02476 -508.02476 -2.4140883 -3.2250345 0.46042197 -4.4776524 -508.02476 0 464200 -508.02476 -508.02476 -0.069939541 0.061929691 0.24655293 -0.51830124 -508.02476 0 464300 -508.02476 -508.02476 0.069441166 0.12991187 0.18815595 -0.10974433 -508.02476 0 464400 -508.02476 -508.02476 -0.0077102626 -0.008324874 -0.0090920296 -0.0057138843 -508.02476 0 464500 -508.02476 -508.02476 -1.4585792e-07 -2.9128459e-08 -5.8462253e-08 -3.4998305e-07 -508.02476 0 464600 -508.02476 -508.02476 5.5827774e-09 6.5840172e-09 5.2985791e-09 4.8657358e-09 -508.02476 0 464655 -508.02476 -508.02476 -4.5011609e-09 -7.5969226e-09 -4.8959948e-11 -5.8576002e-09 -508.02476 0 Loop time of 0.678008 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024347293 -508.024762815 -508.024762815 Force two-norm initial, final = 0.353437 1.07258e-11 Force max component initial, final = 0.260751 5.99644e-12 Final line search alpha, max atom move = 1 5.99644e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59186 | 0.59186 | 0.59186 | 0.0 | 87.29 Neigh | 0.012137 | 0.012137 | 0.012137 | 0.0 | 1.79 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.67 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.05516 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464655 -508.04646 -508.04646 -2.279559 121.40867 12.505377 -140.75273 -508.04646 0 464700 -508.04656 -508.04656 0.39816705 -5.8611168 13.437372 -6.3817544 -508.04656 0 464800 -508.04657 -508.04657 0.47875945 -0.5255885 0.10134706 1.8605198 -508.04657 0 464900 -508.04657 -508.04657 1.7739422 2.895817 1.5855251 0.8404846 -508.04657 0 465000 -508.04657 -508.04657 0.11135922 -0.17105819 0.50092742 0.0042084293 -508.04657 0 465100 -508.04657 -508.04657 -0.050531172 -0.0054379594 -0.12239319 -0.023762365 -508.04657 0 465200 -508.04657 -508.04657 -9.6995011e-05 -0.0001012825 -6.6419039e-06 -0.00018306063 -508.04657 0 465300 -508.04657 -508.04657 -1.2928967e-05 -0.00013182087 -1.0053359e-05 0.00010308733 -508.04657 0 465400 -508.04657 -508.04657 -1.319559e-08 2.8282413e-07 3.023043e-07 -6.2471521e-07 -508.04657 0 465500 -508.04657 -508.04657 -3.8170655e-09 -5.7915712e-09 -4.2693186e-09 -1.3903067e-09 -508.04657 0 465522 -508.04657 -508.04657 1.5779707e-09 2.6595114e-09 7.7659687e-10 1.2978039e-09 -508.04657 0 Loop time of 0.878096 on 1 procs for 867 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 = -508.04646221 -508.04656728 -508.04656728 Force two-norm initial, final = 0.151959 3.08876e-12 Force max component initial, final = 0.111116 2.09936e-12 Final line search alpha, max atom move = 1 2.09936e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77838 | 0.77838 | 0.77838 | 0.0 | 88.64 Neigh | 0.0035353 | 0.0035353 | 0.0035353 | 0.0 | 0.40 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.61 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.07219 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465522 -508.05025 -508.05025 25.799603 -50.857458 37.939501 90.316768 -508.05025 0 465600 -508.05031 -508.05031 -1.6776906 -3.4225389 -0.9352682 -0.67526471 -508.05031 0 465700 -508.05031 -508.05031 -0.69910292 -1.2226952 1.316815 -2.1914286 -508.05031 0 465800 -508.05031 -508.05031 -0.76036406 -0.27960935 -0.94506685 -1.056416 -508.05031 0 465900 -508.05031 -508.05031 -0.01886396 0.05272671 0.03000486 -0.13932345 -508.05031 0 466000 -508.05031 -508.05031 -0.00011864052 -8.7312263e-05 -0.00065207214 0.00038346284 -508.05031 0 466100 -508.05031 -508.05031 -9.5768381e-07 -1.0214013e-06 -7.1457963e-07 -1.1370705e-06 -508.05031 0 466200 -508.05031 -508.05031 -5.5053914e-09 -1.0150474e-08 -4.4852564e-09 -1.8804439e-09 -508.05031 0 466206 -508.05031 -508.05031 -3.8122007e-09 -1.0767354e-08 -2.1165414e-09 1.4472938e-09 -508.05031 0 Loop time of 0.733227 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050253095 -508.050313932 -508.050313932 Force two-norm initial, final = 0.0924419 9.6513e-12 Force max component initial, final = 0.0712981 8.50053e-12 Final line search alpha, max atom move = 1 8.50053e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64701 | 0.64701 | 0.64701 | 0.0 | 88.24 Neigh | 0.0042779 | 0.0042779 | 0.0042779 | 0.0 | 0.58 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.06173 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466206 -508.03525 -508.03525 37.320724 -229.39273 49.999897 291.35501 -508.03525 0 466300 -508.03565 -508.03565 -1.8469551 -2.2468926 -1.7720038 -1.5219687 -508.03565 0 466400 -508.03565 -508.03565 1.9585408 2.401365 1.905953 1.5683045 -508.03565 0 466500 -508.03565 -508.03565 -0.24394129 0.048880073 0.20137654 -0.9820805 -508.03565 0 466600 -508.03565 -508.03565 -0.13315827 -0.25731066 -0.65822477 0.51606061 -508.03565 0 466700 -508.03565 -508.03565 -4.6154601e-05 -0.00069217615 -0.00078549105 0.0013392034 -508.03565 0 466800 -508.03565 -508.03565 -3.024935e-05 -3.4858306e-05 -5.7749254e-05 1.8595106e-06 -508.03565 0 466826 -508.03565 -508.03565 -3.8717589e-07 -5.4451898e-06 9.3155872e-06 -5.0319251e-06 -508.03565 0 Loop time of 0.65761 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035251152 -508.035649209 -508.035649209 Force two-norm initial, final = 0.305952 1.02171e-08 Force max component initial, final = 0.230009 7.35423e-09 Final line search alpha, max atom move = 1 7.35423e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57423 | 0.57423 | 0.57423 | 0.0 | 87.32 Neigh | 0.011158 | 0.011158 | 0.011158 | 0.0 | 1.70 Comm | 0.017398 | 0.017398 | 0.017398 | 0.0 | 2.65 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.10 Other | | 0.05406 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466826 -508.00244 -508.00244 -8.8085394 -427.69867 27.149996 374.12306 -508.00244 0 466900 -508.00307 -508.00307 2.8413927 7.5910252 17.614911 -16.681759 -508.00307 0 467000 -508.00308 -508.00308 1.2628286 1.380475 0.65443481 1.753576 -508.00308 0 467100 -508.00308 -508.00308 -0.20545918 -0.23065149 -0.23213023 -0.15359581 -508.00308 0 467200 -508.00308 -508.00308 0.13000327 0.15794231 0.26599502 -0.03392752 -508.00308 0 467300 -508.00308 -508.00308 -0.00099371142 -0.0022755952 -0.004323352 0.0036178129 -508.00308 0 467400 -508.00308 -508.00308 -3.1376182e-08 1.5554022e-07 5.584304e-07 -8.0809916e-07 -508.00308 0 467500 -508.00308 -508.00308 -8.5701805e-09 -7.0331027e-09 -1.0814093e-08 -7.8633458e-09 -508.00308 0 467600 -508.00308 -508.00308 4.8619454e-09 4.844622e-09 2.9910595e-09 6.7501547e-09 -508.00308 0 467628 -508.00308 -508.00308 -4.7445242e-09 -3.0545889e-10 -1.9736992e-09 -1.1954415e-08 -508.00308 0 Loop time of 0.873703 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.002440778 -508.003078047 -508.003078047 Force two-norm initial, final = 0.460733 1.00667e-11 Force max component initial, final = 0.337667 9.43683e-12 Final line search alpha, max atom move = 1 9.43683e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75683 | 0.75683 | 0.75683 | 0.0 | 86.62 Neigh | 0.020364 | 0.020364 | 0.020364 | 0.0 | 2.33 Comm | 0.023729 | 0.023729 | 0.023729 | 0.0 | 2.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.07178 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467628 -507.95252 -507.95252 -89.250721 -598.78286 -19.760525 350.79122 -507.95252 0 467700 -507.95309 -507.95309 1.2622868 -0.30545801 2.6983814 1.393937 -507.95309 0 467800 -507.9531 -507.9531 -0.83162462 -1.8120197 -1.9086445 1.2257903 -507.9531 0 467900 -507.9531 -507.9531 0.10612955 0.073867042 0.06627806 0.17824354 -507.9531 0 468000 -507.9531 -507.9531 -0.525749 -0.77046005 -0.23386991 -0.57291704 -507.9531 0 468100 -507.9531 -507.9531 -0.00088313093 0.015607256 -0.012193411 -0.0060632381 -507.9531 0 468200 -507.9531 -507.9531 -9.7205842e-05 -0.00010168513 -0.00012453309 -6.5399313e-05 -507.9531 0 468300 -507.9531 -507.9531 -6.8462034e-08 -9.6061059e-08 -9.7126379e-08 -1.2198664e-08 -507.9531 0 468400 -507.9531 -507.9531 -1.1225532e-08 -1.107821e-08 -1.8379982e-08 -4.2184032e-09 -507.9531 0 468486 -507.9531 -507.9531 4.9136966e-09 6.3521564e-09 1.4658666e-08 -6.2697325e-09 -507.9531 0 Loop time of 0.922033 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.952517886 -507.953096833 -507.953096833 Force two-norm initial, final = 0.55699 1.36607e-11 Force max component initial, final = 0.47276 1.15725e-11 Final line search alpha, max atom move = 1 1.15725e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81002 | 0.81002 | 0.81002 | 0.0 | 87.85 Neigh | 0.008034 | 0.008034 | 0.008034 | 0.0 | 0.87 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 2.64 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.07855 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 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 : 468486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468486 -507.88571 -507.88571 -139.82148 -698.25424 -45.161355 323.95116 -507.88571 0 468500 -507.88616 -507.88616 -9.4275947 11.63162 -25.177898 -14.736506 -507.88616 0 468600 -507.88623 -507.88623 -1.2319317 -2.9838926 -0.032452006 -0.67945057 -507.88623 0 468700 -507.88623 -507.88623 -0.30204121 -1.6872007 0.87803923 -0.096962134 -507.88623 0 468800 -507.88623 -507.88623 0.41035047 0.32594072 0.43861171 0.46649897 -507.88623 0 468900 -507.88623 -507.88623 -0.033383792 -0.026713787 -0.041990385 -0.031447205 -507.88623 0 469000 -507.88623 -507.88623 6.455958e-07 -9.7573928e-07 1.6952242e-07 2.7430043e-06 -507.88623 0 469100 -507.88623 -507.88623 -2.2414889e-07 -2.2302618e-06 -3.0158465e-06 4.5736616e-06 -507.88623 0 469200 -507.88623 -507.88623 1.7926121e-08 1.007148e-07 8.5068786e-09 -5.5443316e-08 -507.88623 0 469219 -507.88623 -507.88623 5.706418e-09 2.9450107e-08 -1.1163365e-08 -1.1674876e-09 -507.88623 0 Loop time of 0.778283 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.885707581 -507.886227042 -507.886227042 Force two-norm initial, final = 0.615918 2.59927e-11 Force max component initial, final = 0.551291 2.32573e-11 Final line search alpha, max atom move = 1 2.32573e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68097 | 0.68097 | 0.68097 | 0.0 | 87.50 Neigh | 0.010767 | 0.010767 | 0.010767 | 0.0 | 1.38 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 2.69 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06469 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469219 -507.80445 -507.80445 -101.52578 -678.42482 -35.862876 409.71036 -507.80445 0 469300 -507.80523 -507.80523 -3.9761979 11.293859 -7.305266 -15.917187 -507.80523 0 469400 -507.80523 -507.80523 -0.80482555 -2.9789331 -1.1567248 1.7211812 -507.80523 0 469500 -507.80523 -507.80523 -0.45603457 -0.47285957 -0.45638697 -0.43885718 -507.80523 0 469600 -507.80523 -507.80523 -0.0080651832 -0.0066039258 -0.010943596 -0.006648028 -507.80523 0 469700 -507.80523 -507.80523 -0.006638665 0.00033632899 -0.011119657 -0.0091326668 -507.80523 0 469800 -507.80523 -507.80523 9.7946799e-07 1.5894692e-05 1.7758092e-05 -3.0714381e-05 -507.80523 0 469900 -507.80523 -507.80523 -1.3735709e-08 -4.9548846e-09 -1.1589646e-08 -2.4662597e-08 -507.80523 0 469949 -507.80523 -507.80523 -1.4535158e-09 1.0055859e-08 -6.6888934e-10 -1.3747517e-08 -507.80523 0 Loop time of 0.756571 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.804445022 -507.80523266 -507.80523266 Force two-norm initial, final = 0.637135 1.41219e-11 Force max component initial, final = 0.535613 1.08515e-11 Final line search alpha, max atom move = 1 1.08515e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65779 | 0.65779 | 0.65779 | 0.0 | 86.94 Neigh | 0.014982 | 0.014982 | 0.014982 | 0.0 | 1.98 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.71 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.06245 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469949 -507.71662 -507.71662 34.598015 -524.25481 -4.0333064 632.08217 -507.71662 0 470000 -507.71834 -507.71834 81.662313 -20.731394 150.39618 115.32215 -507.71834 0 470100 -507.71839 -507.71839 -0.83444626 -0.79440094 0.10824067 -1.8171785 -507.71839 0 470200 -507.71839 -507.71839 0.059652291 0.34618303 0.2129438 -0.38016995 -507.71839 0 470300 -507.71839 -507.71839 0.080698092 0.14781955 0.061285345 0.032989386 -507.71839 0 470400 -507.71839 -507.71839 7.2848636e-06 5.648597e-06 -6.6867396e-05 8.307339e-05 -507.71839 0 470500 -507.71839 -507.71839 5.0675724e-07 1.4586342e-06 7.8985579e-07 -7.2821825e-07 -507.71839 0 470600 -507.71839 -507.71839 -2.1147777e-07 -3.0398704e-07 -2.5001859e-07 -8.0427682e-08 -507.71839 0 470651 -507.71839 -507.71839 3.3411436e-09 2.855471e-09 1.7576733e-09 5.4102866e-09 -507.71839 0 Loop time of 0.72739 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.716620885 -507.718386185 -507.718386185 Force two-norm initial, final = 0.671175 7.2308e-12 Force max component initial, final = 0.499024 4.2708e-12 Final line search alpha, max atom move = 1 4.2708e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62211 | 0.62211 | 0.62211 | 0.0 | 85.53 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 3.41 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.10 Other | | 0.05924 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470651 -507.634 -507.634 117.77913 -394.23577 9.824342 737.74881 -507.634 0 470700 -507.63627 -507.63627 3.010569 -9.8825463 11.458577 7.4556767 -507.63627 0 470800 -507.6363 -507.6363 -1.1012829 1.1647436 -0.78550693 -3.6830852 -507.6363 0 470900 -507.6363 -507.6363 -0.086631222 -0.084137806 -0.27381443 0.09805857 -507.6363 0 471000 -507.6363 -507.6363 0.051376138 -0.072722314 0.054938364 0.17191236 -507.6363 0 471100 -507.6363 -507.6363 0.00016525892 0.00019629318 0.00072067476 -0.00042119118 -507.6363 0 471200 -507.6363 -507.6363 2.8610749e-05 -0.0003176277 0.00020302659 0.00020043336 -507.6363 0 471300 -507.6363 -507.6363 2.5485118e-08 3.2756784e-08 1.7635632e-07 -1.3265775e-07 -507.6363 0 471400 -507.6363 -507.6363 -1.3050709e-07 -2.6225371e-07 -1.1191239e-07 -1.7355181e-08 -507.6363 0 471500 -507.6363 -507.6363 4.4514047e-10 -4.5434249e-10 6.9353977e-09 -5.1456338e-09 -507.6363 0 471600 -507.6363 -507.6363 1.3294505e-09 1.2603724e-11 1.1578249e-09 2.8179229e-09 -507.6363 0 471612 -507.6363 -507.6363 2.9683603e-10 -6.950779e-10 -7.6528413e-10 2.3508701e-09 -507.6363 0 Loop time of 1.0171 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 = -507.633995966 -507.636303235 -507.636303235 Force two-norm initial, final = 0.689283 2.38939e-12 Force max component initial, final = 0.582521 1.85607e-12 Final line search alpha, max atom move = 1 1.85607e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88295 | 0.88295 | 0.88295 | 0.0 | 86.81 Neigh | 0.019244 | 0.019244 | 0.019244 | 0.0 | 1.89 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 2.75 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.10 Other | | 0.08565 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471612 -507.56183 -507.56183 121.91811 -306.42184 10.368602 661.80756 -507.56183 0 471700 -507.56364 -507.56364 -0.68768451 -0.25586226 -0.97799144 -0.82919982 -507.56364 0 471800 -507.56364 -507.56364 0.46497991 1.3255924 -0.27654958 0.34589692 -507.56364 0 471900 -507.56364 -507.56364 -0.10337987 0.058937279 -0.14645318 -0.22262371 -507.56364 0 472000 -507.56364 -507.56364 -0.0080908187 -0.011317562 -0.0063155599 -0.0066393341 -507.56364 0 472100 -507.56364 -507.56364 -9.1655358e-06 -1.1818161e-05 1.6579008e-06 -1.7336348e-05 -507.56364 0 472200 -507.56364 -507.56364 -4.3225002e-07 -3.5576633e-07 -4.8067042e-07 -4.6031332e-07 -507.56364 0 472300 -507.56364 -507.56364 -4.7361052e-08 -4.9873058e-08 -2.9170137e-08 -6.3039962e-08 -507.56364 0 472396 -507.56364 -507.56364 8.1170177e-10 2.2114125e-09 -1.4772178e-09 1.7009105e-09 -507.56364 0 Loop time of 0.797184 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.56182937 -507.563641019 -507.563641019 Force two-norm initial, final = 0.601258 2.8502e-12 Force max component initial, final = 0.522665 1.74701e-12 Final line search alpha, max atom move = 1 1.74701e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69294 | 0.69294 | 0.69294 | 0.0 | 86.92 Neigh | 0.014223 | 0.014223 | 0.014223 | 0.0 | 1.78 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 2.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.06718 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472396 -507.50237 -507.50237 143.14611 -154.29976 17.070143 566.66795 -507.50237 0 472400 -507.50317 -507.50317 -456.30205 -327.17614 -588.40198 -453.32803 -507.50317 0 472500 -507.50364 -507.50364 0.082275145 -2.0048075 5.3542878 -3.1026548 -507.50364 0 472600 -507.50364 -507.50364 2.0167769 4.2163465 0.42645371 1.4075304 -507.50364 0 472700 -507.50364 -507.50364 -0.23046547 0.13278344 -0.48572321 -0.33845663 -507.50364 0 472800 -507.50364 -507.50364 -0.01510838 -0.020773388 -0.0064622664 -0.018089484 -507.50364 0 472900 -507.50364 -507.50364 -0.00016737753 -0.00030509933 -0.00011632634 -8.070692e-05 -507.50364 0 473000 -507.50364 -507.50364 7.4881563e-09 -2.0013271e-09 1.401205e-08 1.0453746e-08 -507.50364 0 473100 -507.50364 -507.50364 -1.3311809e-08 -2.666519e-08 -8.6894752e-09 -4.5807628e-09 -507.50364 0 473146 -507.50364 -507.50364 3.5755261e-09 8.4825034e-10 6.3072951e-09 3.5710327e-09 -507.50364 0 Loop time of 0.749195 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.502368237 -507.503643882 -507.503643882 Force two-norm initial, final = 0.485293 5.88021e-12 Force max component initial, final = 0.447621 4.98315e-12 Final line search alpha, max atom move = 1 4.98315e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64834 | 0.64834 | 0.64834 | 0.0 | 86.54 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 2.38 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06133 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473146 -507.45874 -507.45874 149.55163 -10.26494 18.567296 440.35254 -507.45874 0 473200 -507.45945 -507.45945 -3.1074779 31.879492 -17.886267 -23.315659 -507.45945 0 473300 -507.45947 -507.45947 -1.5102801 -1.1379158 -2.3467413 -1.0461831 -507.45947 0 473400 -507.45947 -507.45947 -1.5117587 -1.8169451 -1.3987278 -1.3196033 -507.45947 0 473500 -507.45947 -507.45947 -0.73135855 -0.96474789 -0.6378992 -0.59142854 -507.45947 0 473600 -507.45947 -507.45947 0.021223912 0.028401894 0.018423908 0.016845934 -507.45947 0 473639 -507.45947 -507.45947 -0.0036843199 -0.0044932545 -0.0026845035 -0.0038752018 -507.45947 0 Loop time of 0.497522 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 = energy tolerance Energy initial, next-to-last, final = -507.458737208 -507.459468695 -507.459468695 Force two-norm initial, final = 0.363634 6.61566e-06 Force max component initial, final = 0.347916 3.55067e-06 Final line search alpha, max atom move = 1 3.55067e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4287 | 0.4287 | 0.4287 | 0.0 | 86.17 Neigh | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.78 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04071 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473639 -507.43218 -507.43218 107.00978 37.384824 13.224322 270.42019 -507.43218 0 473700 -507.43243 -507.43243 -0.97103473 0.23990442 -2.1360238 -1.0169848 -507.43243 0 473798 -507.43243 -507.43243 0.040449788 -0.016013153 0.025316424 0.11204609 -507.43243 0 Loop time of 0.167221 on 1 procs for 159 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 = -507.432180838 -507.432432002 -507.432432002 Force two-norm initial, final = 0.223651 0.000107865 Force max component initial, final = 0.213697 8.8546e-05 Final line search alpha, max atom move = 1 8.8546e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13547 | 0.13547 | 0.13547 | 0.0 | 81.01 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 8.05 Comm | 0.0051038 | 0.0051038 | 0.0051038 | 0.0 | 3.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.09 Other | | 0.01302 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473798 -507.42201 -507.42201 37.794195 25.6852 3.4444764 84.252908 -507.42201 0 473800 -507.42201 -507.42201 -0.86233715 3.6663848 5.2554611 -11.508857 -507.42201 0 473900 -507.42203 -507.42203 -1.1223274 -2.0775408 -0.16219769 -1.1272436 -507.42203 0 474000 -507.42203 -507.42203 -0.7232098 -1.3095153 -0.040138103 -0.819976 -507.42203 0 474100 -507.42203 -507.42203 -0.41949669 -0.031977285 -0.9367475 -0.28976529 -507.42203 0 474200 -507.42203 -507.42203 0.097267545 -0.11225492 -0.039346885 0.44340444 -507.42203 0 474300 -507.42203 -507.42203 -0.002666439 0.019342126 -0.015005017 -0.012336426 -507.42203 0 474400 -507.42203 -507.42203 -7.3876189e-06 -1.1726889e-05 2.6524123e-05 -3.6960091e-05 -507.42203 0 474500 -507.42203 -507.42203 -4.185108e-06 -9.2045302e-06 -1.543945e-06 -1.8068487e-06 -507.42203 0 474600 -507.42203 -507.42203 -1.2949691e-07 -1.0428444e-07 -2.934988e-07 9.2924919e-09 -507.42203 0 474658 -507.42203 -507.42203 -2.1154812e-08 -3.1008162e-09 -1.855033e-08 -4.181329e-08 -507.42203 0 Loop time of 0.885558 on 1 procs for 860 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 = -507.422008273 -507.422030337 -507.422030337 Force two-norm initial, final = 0.0713334 3.63438e-11 Force max component initial, final = 0.0665885 3.3047e-11 Final line search alpha, max atom move = 1 3.3047e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77607 | 0.77607 | 0.77607 | 0.0 | 87.64 Neigh | 0.0073762 | 0.0073762 | 0.0073762 | 0.0 | 0.83 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 2.72 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.07691 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474658 -507.42877 -507.42877 -34.318043 10.398278 -10.107993 -103.24441 -507.42877 0 474700 -507.42889 -507.42889 0.53556738 4.0696027 -1.6995599 -0.76334066 -507.42889 0 474800 -507.42889 -507.42889 -0.79044572 -2.4692885 2.0992 -2.0012486 -507.42889 0 474900 -507.42889 -507.42889 0.072279648 -0.11392714 -2.1714348 2.5022009 -507.42889 0 475000 -507.42889 -507.42889 0.47766839 0.21951572 -0.3727827 1.5862722 -507.42889 0 475100 -507.42889 -507.42889 8.2897243e-05 0.0094601635 -0.016675253 0.0074637816 -507.42889 0 475200 -507.42889 -507.42889 9.4850477e-06 2.4740769e-05 2.7288142e-05 -2.3573768e-05 -507.42889 0 475300 -507.42889 -507.42889 -6.0074719e-08 -6.2765123e-07 6.7047031e-07 -2.2304324e-07 -507.42889 0 475400 -507.42889 -507.42889 -9.1256164e-09 2.9071219e-08 -3.4141658e-08 -2.2306409e-08 -507.42889 0 475500 -507.42889 -507.42889 -1.687045e-09 -1.9238042e-09 -1.6366078e-09 -1.500723e-09 -507.42889 0 475544 -507.42889 -507.42889 5.1318081e-09 8.204352e-09 5.9833021e-09 1.2077702e-09 -507.42889 0 Loop time of 0.915869 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.428771469 -507.428892093 -507.428892093 Force two-norm initial, final = 0.0954958 8.20627e-12 Force max component initial, final = 0.0816013 6.48413e-12 Final line search alpha, max atom move = 1 6.48413e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80369 | 0.80369 | 0.80369 | 0.0 | 87.75 Neigh | 0.0079181 | 0.0079181 | 0.0079181 | 0.0 | 0.86 Comm | 0.025032 | 0.025032 | 0.025032 | 0.0 | 2.73 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.10 Other | | 0.07809 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475544 -507.4542 -507.4542 -84.505137 44.890339 -23.880928 -274.52482 -507.4542 0 475600 -507.45469 -507.45469 25.384651 63.832068 -16.776243 29.098128 -507.45469 0 475700 -507.4547 -507.4547 -2.2466957 -5.16667 0.062386549 -1.6358037 -507.4547 0 475800 -507.45471 -507.45471 -1.3574317 -0.014113653 -2.489696 -1.5684854 -507.45471 0 475900 -507.45471 -507.45471 -0.29778405 -2.1029658 2.7204124 -1.5107987 -507.45471 0 476000 -507.45471 -507.45471 -0.0015681356 -0.018355896 0.0053484632 0.0083030256 -507.45471 0 476100 -507.45471 -507.45471 0.0001063505 -0.000244418 0.0008232887 -0.0002598192 -507.45471 0 476200 -507.45471 -507.45471 -5.4109833e-07 -1.66327e-06 -2.2426832e-07 2.6424328e-07 -507.45471 0 476300 -507.45471 -507.45471 -9.717562e-09 -3.6283283e-08 -1.0070042e-08 1.7200639e-08 -507.45471 0 476400 -507.45471 -507.45471 2.7084988e-08 1.8364754e-08 3.9580818e-08 2.3309393e-08 -507.45471 0 476422 -507.45471 -507.45471 -1.6098039e-09 1.6234949e-10 -2.4259804e-09 -2.5657809e-09 -507.45471 0 Loop time of 0.914939 on 1 procs for 878 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.454198547 -507.454705546 -507.454705546 Force two-norm initial, final = 0.239386 3.90725e-12 Force max component initial, final = 0.216962 2.02772e-12 Final line search alpha, max atom move = 1 2.02772e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77782 | 0.77782 | 0.77782 | 0.0 | 85.01 Neigh | 0.035388 | 0.035388 | 0.035388 | 0.0 | 3.87 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.07483 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476422 -507.4983 -507.4983 -84.883211 178.46514 -31.255145 -401.85963 -507.4983 0 476500 -507.49928 -507.49928 -8.4325942 -4.1715439 13.290183 -34.416421 -507.49928 0 476600 -507.49931 -507.49931 -1.8025106 -4.1308395 0.77906605 -2.0557584 -507.49931 0 476700 -507.49931 -507.49931 0.12584691 1.1829248 -1.7119728 0.90658868 -507.49931 0 476800 -507.49931 -507.49931 -0.066570593 -0.056500998 -0.3326339 0.18942312 -507.49931 0 476900 -507.49931 -507.49931 -0.00012470995 0.00036323069 8.3776567e-05 -0.0008211371 -507.49931 0 477000 -507.49931 -507.49931 -4.0463452e-06 9.9342128e-06 4.0161096e-06 -2.6089358e-05 -507.49931 0 477100 -507.49931 -507.49931 -1.481479e-06 -1.5634659e-06 -1.2594736e-06 -1.6214975e-06 -507.49931 0 477164 -507.49931 -507.49931 2.3326161e-09 4.7828787e-10 1.3860742e-09 5.1334861e-09 -507.49931 0 Loop time of 0.784216 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.498302643 -507.499312428 -507.499312428 Force two-norm initial, final = 0.371268 6.02857e-12 Force max component initial, final = 0.317549 4.05644e-12 Final line search alpha, max atom move = 1 4.05644e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 85.17 Neigh | 0.028378 | 0.028378 | 0.028378 | 0.0 | 3.62 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.83 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.11 Other | | 0.06477 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477164 -507.55909 -507.55909 -65.490616 334.44778 -30.630886 -500.28874 -507.55909 0 477200 -507.56045 -507.56045 -32.532453 25.18324 -24.196115 -98.584485 -507.56045 0 477300 -507.56063 -507.56063 -19.106854 -18.078474 -30.172656 -9.0694303 -507.56063 0 477400 -507.56063 -507.56063 0.57825984 -0.90201207 -1.2961474 3.932939 -507.56063 0 477500 -507.56063 -507.56063 -0.95359913 -2.6189203 -1.0348718 0.79299473 -507.56063 0 477600 -507.56063 -507.56063 0.0046697655 0.029787997 0.027508051 -0.043286752 -507.56063 0 477700 -507.56063 -507.56063 -0.00021718659 0.00042541376 0.00057609858 -0.0016530721 -507.56063 0 477800 -507.56063 -507.56063 9.3275582e-05 0.0001620793 0.00018139584 -6.3648401e-05 -507.56063 0 477900 -507.56063 -507.56063 2.4288371e-07 3.6997704e-07 1.3358871e-07 2.2508538e-07 -507.56063 0 478000 -507.56063 -507.56063 3.3030476e-08 9.2850794e-08 4.897366e-08 -4.2733027e-08 -507.56063 0 478053 -507.56063 -507.56063 3.9603419e-10 2.8197786e-09 1.7026868e-09 -3.3343629e-09 -507.56063 0 Loop time of 0.939497 on 1 procs for 889 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 = -507.55909047 -507.560634882 -507.560634882 Force two-norm initial, final = 0.501352 5.15407e-12 Force max component initial, final = 0.395252 2.63439e-12 Final line search alpha, max atom move = 1 2.63439e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77746 | 0.77746 | 0.77746 | 0.0 | 82.75 Neigh | 0.058574 | 0.058574 | 0.058574 | 0.0 | 6.23 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 2.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.07473 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 128 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478053 -507.63412 -507.63412 -69.371819 425.18252 -33.417675 -599.8803 -507.63412 0 478100 -507.63608 -507.63608 59.551292 100.26854 72.699197 5.6861365 -507.63608 0 478200 -507.63625 -507.63625 1.9954325 36.117338 6.3299265 -36.460967 -507.63625 0 478300 -507.63625 -507.63625 -2.2868609 -0.24391907 -2.380822 -4.2358417 -507.63625 0 478400 -507.63625 -507.63625 2.6801774 2.7466946 2.6533638 2.6404739 -507.63625 0 478500 -507.63625 -507.63625 0.15435683 0.55565614 0.00573782 -0.098323477 -507.63625 0 478600 -507.63625 -507.63625 -0.028300864 -0.092768692 -0.0038632654 0.011729367 -507.63625 0 478700 -507.63625 -507.63625 0.014615949 0.016329319 0.01170727 0.015811258 -507.63625 0 478800 -507.63625 -507.63625 -5.0397883e-06 2.0552508e-05 -3.7291787e-05 1.6199143e-06 -507.63625 0 478900 -507.63625 -507.63625 3.2386778e-09 -6.6727377e-10 2.2833418e-08 -1.245011e-08 -507.63625 0 478931 -507.63625 -507.63625 -1.1633724e-08 -1.3513059e-08 -1.1514897e-08 -9.8732153e-09 -507.63625 0 Loop time of 1.00502 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.634119893 -507.636254808 -507.636254808 Force two-norm initial, final = 0.609547 1.9516e-11 Force max component initial, final = 0.473836 1.06698e-11 Final line search alpha, max atom move = 1 1.06698e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8126 | 0.8126 | 0.8126 | 0.0 | 80.85 Neigh | 0.080162 | 0.080162 | 0.080162 | 0.0 | 7.98 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 3.02 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.08084 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 170 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 : 478931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478931 -507.72039 -507.72039 -36.388944 519.04022 -27.778207 -600.42885 -507.72039 0 479000 -507.72223 -507.72223 -32.052118 -38.542435 21.93682 -79.55074 -507.72223 0 479100 -507.72228 -507.72228 0.22221613 0.084116352 -0.12636876 0.7089008 -507.72228 0 479200 -507.72228 -507.72228 -0.3817235 -0.60648957 -0.026525893 -0.51215505 -507.72228 0 479300 -507.72228 -507.72228 0.061504204 0.046752132 -0.006132171 0.14389265 -507.72228 0 479400 -507.72228 -507.72228 -0.01600757 -0.020115266 -0.011704786 -0.016202659 -507.72228 0 479500 -507.72228 -507.72228 -8.7966278e-05 -0.0004770084 0.00021110002 2.0095434e-06 -507.72228 0 479600 -507.72228 -507.72228 -2.8247363e-06 2.3477753e-06 -2.1001078e-06 -8.7218764e-06 -507.72228 0 479700 -507.72228 -507.72228 3.5816054e-08 -9.5434339e-09 6.7963097e-08 4.9028499e-08 -507.72228 0 479800 -507.72228 -507.72228 8.3991813e-09 9.8481785e-09 1.2318347e-08 3.0310182e-09 -507.72228 0 479900 -507.72228 -507.72228 5.5963155e-09 1.3102836e-09 6.8625116e-09 8.6161511e-09 -507.72228 0 479922 -507.72228 -507.72228 -1.3594187e-09 -3.8164721e-09 -8.0312284e-10 5.4133888e-10 -507.72228 0 Loop time of 1.05417 on 1 procs for 991 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.720385489 -507.722281737 -507.722281737 Force two-norm initial, final = 0.651222 3.54865e-12 Force max component initial, final = 0.474161 3.01276e-12 Final line search alpha, max atom move = 1 3.01276e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88422 | 0.88422 | 0.88422 | 0.0 | 83.88 Neigh | 0.053176 | 0.053176 | 0.053176 | 0.0 | 5.04 Comm | 0.030189 | 0.030189 | 0.030189 | 0.0 | 2.86 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.10 Other | | 0.08531 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479922 -507.80756 -507.80756 83.551106 675.67624 8.4405457 -433.46347 -507.80756 0 480000 -507.80846 -507.80846 -32.473151 -37.559939 -18.319793 -41.539722 -507.80846 0 480100 -507.80848 -507.80848 -1.9895467 -2.1694713 -3.0482324 -0.75093648 -507.80848 0 480200 -507.80848 -507.80848 -1.1257312 -0.77368426 -1.8354388 -0.7680707 -507.80848 0 480300 -507.80848 -507.80848 0.24982672 0.16807782 0.26216017 0.31924219 -507.80848 0 480400 -507.80848 -507.80848 -0.021330224 -0.017065648 -0.030453359 -0.016471666 -507.80848 0 480419 -507.80848 -507.80848 0.0073300762 0.0084810988 0.0068872164 0.0066219134 -507.80848 0 Loop time of 0.544004 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.807560784 -507.808477454 -507.808477454 Force two-norm initial, final = 0.644949 1.03747e-05 Force max component initial, final = 0.533494 6.69431e-06 Final line search alpha, max atom move = 1 6.69431e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44217 | 0.44217 | 0.44217 | 0.0 | 81.28 Neigh | 0.041224 | 0.041224 | 0.041224 | 0.0 | 7.58 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.02 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.0436 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480419 -507.8855 -507.8855 133.79778 709.09911 37.286677 -344.99246 -507.8855 0 480500 -507.88608 -507.88608 19.286817 12.301657 14.298931 31.259864 -507.88608 0 480600 -507.88609 -507.88609 2.7803482 3.830185 3.9358189 0.57504083 -507.88609 0 480700 -507.88609 -507.88609 0.49587864 1.8807973 0.82230411 -1.2154655 -507.88609 0 480800 -507.88609 -507.88609 0.068046319 0.18511632 0.087750189 -0.068727548 -507.88609 0 480900 -507.88609 -507.88609 -0.05604467 -0.075780201 0.11922589 -0.2115797 -507.88609 0 481000 -507.88609 -507.88609 -0.054647978 -0.029526562 -0.064125281 -0.070292091 -507.88609 0 481100 -507.88609 -507.88609 -0.016843431 -0.030417064 -0.017078252 -0.0030349762 -507.88609 0 481200 -507.88609 -507.88609 -1.4517518e-07 -5.9672863e-06 5.9172496e-06 -3.8548876e-07 -507.88609 0 481300 -507.88609 -507.88609 3.1932334e-08 4.5547778e-08 4.4380973e-08 5.8682508e-09 -507.88609 0 481398 -507.88609 -507.88609 4.1373513e-09 3.6263035e-09 1.6949756e-09 7.0907749e-09 -507.88609 0 Loop time of 1.04526 on 1 procs for 979 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 = -507.885498176 -507.886094656 -507.886094656 Force two-norm initial, final = 0.629897 8.27257e-12 Force max component initial, final = 0.559862 5.59961e-12 Final line search alpha, max atom move = 1 5.59961e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85775 | 0.85775 | 0.85775 | 0.0 | 82.06 Neigh | 0.072554 | 0.072554 | 0.072554 | 0.0 | 6.94 Comm | 0.031079 | 0.031079 | 0.031079 | 0.0 | 2.97 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.09 Other | | 0.08281 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481398 -507.95085 -507.95085 103.96198 614.25769 39.974873 -342.34663 -507.95085 0 481400 -507.95094 -507.95094 22.375859 -7.9766645 -3.6566323 78.760872 -507.95094 0 481500 -507.95145 -507.95145 -3.9460277 0.72611219 -2.0584343 -10.505761 -507.95145 0 481600 -507.95146 -507.95146 -2.6138927 -2.4013036 -2.3873898 -3.0529847 -507.95146 0 481700 -507.95146 -507.95146 -0.59098924 -1.4184741 -1.8396696 1.4851759 -507.95146 0 481800 -507.95146 -507.95146 -0.027685805 -0.066761986 -0.2085942 0.19229878 -507.95146 0 481900 -507.95146 -507.95146 -0.023509992 -0.01306527 -0.02474325 -0.032721458 -507.95146 0 482000 -507.95146 -507.95146 -0.0053838765 0.004472714 -0.0027378745 -0.017886469 -507.95146 0 482100 -507.95146 -507.95146 -0.0001228284 -2.7107858e-05 -5.798519e-05 -0.00028339215 -507.95146 0 482200 -507.95146 -507.95146 -1.1973533e-07 1.0677804e-06 -2.2242002e-07 -1.2045664e-06 -507.95146 0 482300 -507.95146 -507.95146 -1.742538e-08 -6.3162796e-09 -4.1406138e-08 -4.5537217e-09 -507.95146 0 482365 -507.95146 -507.95146 5.8875454e-09 8.8000334e-09 4.7853918e-09 4.0772109e-09 -507.95146 0 Loop time of 1.01536 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.950850495 -507.95145901 -507.95145901 Force two-norm initial, final = 0.563661 9.90913e-12 Force max component initial, final = 0.484985 6.94618e-12 Final line search alpha, max atom move = 1 6.94618e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86113 | 0.86113 | 0.86113 | 0.0 | 84.81 Neigh | 0.04087 | 0.04087 | 0.04087 | 0.0 | 4.03 Comm | 0.028757 | 0.028757 | 0.028757 | 0.0 | 2.83 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.10 Other | | 0.08339 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482365 -508.00246 -508.00246 31.268659 427.62883 24.164847 -357.9877 -508.00246 0 482400 -508.00307 -508.00307 -57.618573 -53.81882 -43.442809 -75.594091 -508.00307 0 482500 -508.0031 -508.0031 -0.63722748 -4.5205251 -1.3186933 3.927536 -508.0031 0 482600 -508.0031 -508.0031 -0.51150093 0.47234845 -3.1728287 1.1659774 -508.0031 0 482700 -508.0031 -508.0031 1.2438299 1.959924 0.78970047 0.98186539 -508.0031 0 482800 -508.0031 -508.0031 -0.15143412 -0.14491508 -0.37955034 0.070163049 -508.0031 0 482900 -508.0031 -508.0031 0.0066630665 0.010468725 0.0078980843 0.0016223903 -508.0031 0 482975 -508.0031 -508.0031 0.00010813305 6.4479406e-05 0.00012516456 0.0001347552 -508.0031 0 Loop time of 0.619963 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00246169 -508.003102013 -508.003102013 Force two-norm initial, final = 0.450815 1.76427e-07 Force max component initial, final = 0.337629 1.06409e-07 Final line search alpha, max atom move = 1 1.06409e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52896 | 0.52896 | 0.52896 | 0.0 | 85.32 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 3.62 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.84 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05026 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482975 -508.03904 -508.03904 -16.481273 212.47394 26.771636 -288.68939 -508.03904 0 483000 -508.03939 -508.03939 55.50499 108.9226 15.01862 42.573753 -508.03939 0 483100 -508.03943 -508.03943 -0.13635138 -0.19179184 0.61075733 -0.82801963 -508.03943 0 483200 -508.03943 -508.03943 0.010660078 0.16095756 0.33659561 -0.46557294 -508.03943 0 483300 -508.03943 -508.03943 -0.00032582717 0.00051247219 -0.0095372867 0.0080473329 -508.03943 0 483400 -508.03943 -508.03943 5.8413837e-06 6.940315e-06 -1.0507763e-06 1.1634612e-05 -508.03943 0 483500 -508.03943 -508.03943 8.8184987e-09 9.3778512e-10 1.5047362e-08 1.0470349e-08 -508.03943 0 483557 -508.03943 -508.03943 -1.3785165e-08 -1.1988977e-08 -1.9963058e-08 -9.4034613e-09 -508.03943 0 Loop time of 0.596701 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039040451 -508.039434528 -508.039434528 Force two-norm initial, final = 0.293459 2.03722e-11 Force max component initial, final = 0.227918 1.576e-11 Final line search alpha, max atom move = 1 1.576e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 85.84 Neigh | 0.016752 | 0.016752 | 0.016752 | 0.0 | 2.81 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 2.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.05016 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483557 -508.05843 -508.05843 -7.2564794 26.490335 50.639044 -98.898818 -508.05843 0 483600 -508.05849 -508.05849 4.4106876 2.9293547 3.6079899 6.6947182 -508.05849 0 483700 -508.05849 -508.05849 -0.023023731 -3.2281975 2.72731 0.43181633 -508.05849 0 483800 -508.05849 -508.05849 0.1657263 0.7171083 -0.48210884 0.26217943 -508.05849 0 483900 -508.05849 -508.05849 0.15443825 0.10387021 0.46825859 -0.10881406 -508.05849 0 484000 -508.05849 -508.05849 -0.0010918151 -0.032342249 -0.0054024933 0.034469297 -508.05849 0 484100 -508.05849 -508.05849 -0.0037088314 -0.0025335637 -0.0036690617 -0.004923869 -508.05849 0 484200 -508.05849 -508.05849 8.3731209e-06 1.2873326e-05 2.3615729e-05 -1.1369692e-05 -508.05849 0 484232 -508.05849 -508.05849 -1.8888452e-06 -2.7291734e-06 -2.2249461e-06 -7.1241593e-07 -508.05849 0 Loop time of 0.660885 on 1 procs for 675 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 = -508.058430482 -508.05849059 -508.05849059 Force two-norm initial, final = 0.0947785 3.49799e-09 Force max component initial, final = 0.0780749 2.15446e-09 Final line search alpha, max atom move = 1 2.15446e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57881 | 0.57881 | 0.57881 | 0.0 | 87.58 Neigh | 0.0079696 | 0.0079696 | 0.0079696 | 0.0 | 1.21 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 2.73 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.10 Other | | 0.05529 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484232 -508.05884 -508.05884 20.454251 -145.99532 71.843762 135.51431 -508.05884 0 484300 -508.05895 -508.05895 -0.94602031 -1.2024987 -0.8369517 -0.79861051 -508.05895 0 484400 -508.05895 -508.05895 -0.64261441 -1.2292455 -1.2877211 0.5891234 -508.05895 0 484500 -508.05895 -508.05895 0.0036095812 -0.28698056 -0.15734812 0.45515742 -508.05895 0 484600 -508.05895 -508.05895 -0.032635131 0.06558228 0.10871351 -0.27220118 -508.05895 0 484700 -508.05895 -508.05895 -0.011520966 -0.021614009 -0.019178932 0.006230045 -508.05895 0 484800 -508.05895 -508.05895 -0.00077818776 -0.00061449054 -0.0015072198 -0.00021285294 -508.05895 0 484900 -508.05895 -508.05895 -1.3743633e-05 5.309356e-05 -5.3658797e-05 -4.0665662e-05 -508.05895 0 485000 -508.05895 -508.05895 -9.5379829e-08 -1.0504162e-07 -1.0265409e-07 -7.8443774e-08 -508.05895 0 485100 -508.05895 -508.05895 9.2744152e-11 5.5065993e-10 -1.7393639e-09 1.4669364e-09 -508.05895 0 485104 -508.05895 -508.05895 -6.1158171e-10 -4.7647505e-10 -3.4917648e-09 2.1334947e-09 -508.05895 0 Loop time of 0.804467 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058842248 -508.058949614 -508.058949614 Force two-norm initial, final = 0.172042 4.04198e-12 Force max component initial, final = 0.115253 2.75644e-12 Final line search alpha, max atom move = 1 2.75644e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70749 | 0.70749 | 0.70749 | 0.0 | 87.94 Neigh | 0.0086291 | 0.0086291 | 0.0086291 | 0.0 | 1.07 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 2.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.06556 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 485104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485104 -508.04044 -508.04044 5.0996649 -344.80825 62.557471 297.54977 -508.04044 0 485200 -508.04085 -508.04085 12.058155 14.838266 8.8039362 12.532264 -508.04085 0 485300 -508.04085 -508.04085 0.0045565377 -0.26337057 0.10283366 0.17420652 -508.04085 0 485400 -508.04085 -508.04085 0.08782348 0.20602434 0.1219272 -0.064481103 -508.04085 0 485500 -508.04085 -508.04085 0.023856839 0.025983789 0.016632931 0.028953797 -508.04085 0 485600 -508.04085 -508.04085 7.1887374e-06 7.4069358e-06 7.2718504e-06 6.8874261e-06 -508.04085 0 485700 -508.04085 -508.04085 -4.096662e-09 1.9160517e-08 -3.8845467e-08 7.3949641e-09 -508.04085 0 485766 -508.04085 -508.04085 -2.4163727e-09 -3.4477773e-09 -2.8673295e-09 -9.3401135e-10 -508.04085 0 Loop time of 0.646088 on 1 procs for 662 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 = -508.040437011 -508.040853853 -508.040853853 Force two-norm initial, final = 0.371974 4.72214e-12 Force max component initial, final = 0.27221 2.72243e-12 Final line search alpha, max atom move = 1 2.72243e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 86.53 Neigh | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.21 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 2.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.05386 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485766 -508.00442 -508.00442 -59.634946 -533.96913 17.117067 337.94723 -508.00442 0 485800 -508.00493 -508.00493 -6.6170092 -37.263803 7.996848 9.4159273 -508.00493 0 485900 -508.00495 -508.00495 0.22787601 0.080149006 0.29319184 0.31028718 -508.00495 0 486000 -508.00495 -508.00495 -0.14251843 -0.1559306 -0.02661066 -0.24501402 -508.00495 0 486100 -508.00495 -508.00495 0.00024194925 -0.0034225291 0.0065623022 -0.0024139253 -508.00495 0 486200 -508.00495 -508.00495 -2.1847575e-06 7.5520083e-06 3.3687886e-06 -1.7475069e-05 -508.00495 0 486300 -508.00495 -508.00495 -3.3104351e-09 -7.9606099e-09 6.4168464e-08 -6.6139159e-08 -508.00495 0 486311 -508.00495 -508.00495 1.739795e-08 3.4263204e-08 2.206728e-08 -4.136634e-09 -508.00495 0 Loop time of 0.545947 on 1 procs for 545 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 = -508.004421193 -508.004954601 -508.004954601 Force two-norm initial, final = 0.507765 3.34012e-11 Force max component initial, final = 0.421562 2.70569e-11 Final line search alpha, max atom move = 1 2.70569e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47321 | 0.47321 | 0.47321 | 0.0 | 86.68 Neigh | 0.010229 | 0.010229 | 0.010229 | 0.0 | 1.87 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 2.81 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04653 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486311 -507.95111 -507.95111 -126.07381 -664.73178 -21.412885 307.92322 -507.95111 0 486400 -507.95157 -507.95157 1.7500768 -2.5370557 2.2333048 5.5539813 -507.95157 0 486500 -507.95157 -507.95157 0.20093819 0.2911213 0.861723 -0.55002972 -507.95157 0 486600 -507.95157 -507.95157 0.060816053 0.02132877 0.07787229 0.083247098 -507.95157 0 486700 -507.95157 -507.95157 0.0062687209 -0.0065184929 0.030705822 -0.0053811666 -507.95157 0 486800 -507.95157 -507.95157 1.394664e-05 7.6634529e-06 1.9843333e-05 1.4333134e-05 -507.95157 0 486900 -507.95157 -507.95157 9.9108311e-09 -7.2282417e-08 8.7821446e-08 1.4193464e-08 -507.95157 0 487000 -507.95157 -507.95157 6.9693945e-09 -3.1534756e-09 -9.4794222e-09 3.3541081e-08 -507.95157 0 487014 -507.95157 -507.95157 8.2612416e-10 -6.1943505e-10 -7.3611016e-12 3.1051686e-09 -507.95157 0 Loop time of 0.726616 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.9511101 -507.951574606 -507.951574606 Force two-norm initial, final = 0.585148 4.30922e-12 Force max component initial, final = 0.524802 2.45104e-12 Final line search alpha, max atom move = 1 2.45104e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62746 | 0.62746 | 0.62746 | 0.0 | 86.35 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.06 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 2.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Other | | 0.06265 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487014 -507.89073 -507.89073 118.35589 79.686505 -187.08873 462.46989 -507.89073 0 487100 -507.89148 -507.89148 -2.3559195 -2.4556988 -1.9818967 -2.630163 -507.89148 0 487200 -507.89148 -507.89148 -0.17711397 0.40590427 -0.22093898 -0.71630718 -507.89148 0 487300 -507.89148 -507.89148 0.30305808 -0.28954187 0.64874284 0.54997326 -507.89148 0 487400 -507.89148 -507.89148 -0.068450389 -1.4323151 0.88803532 0.33892865 -507.89148 0 487500 -507.89148 -507.89148 -0.025081085 0.05645605 -0.017838668 -0.11386064 -507.89148 0 487600 -507.89148 -507.89148 -0.0029002019 -0.0022822804 -0.0016980007 -0.0047203246 -507.89148 0 487700 -507.89148 -507.89148 -0.0046209084 -0.0068370162 -0.0024456843 -0.0045800248 -507.89148 0 487800 -507.89148 -507.89148 5.7968931e-08 -2.5436696e-07 -1.1409041e-07 5.4236417e-07 -507.89148 0 487900 -507.89148 -507.89148 -4.6315333e-08 -4.0414055e-08 -5.0805584e-08 -4.7726359e-08 -507.89148 0 487952 -507.89148 -507.89148 3.0865253e-09 6.1820547e-09 1.7490206e-09 1.3285007e-09 -507.89148 0 Loop time of 0.890316 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.890727262 -507.891482644 -507.891482644 Force two-norm initial, final = 0.415527 6.13102e-12 Force max component initial, final = 0.365103 4.88096e-12 Final line search alpha, max atom move = 1 4.88096e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77474 | 0.77474 | 0.77474 | 0.0 | 87.02 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 1.61 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 2.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.10 Other | | 0.07524 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487952 -507.81173 -507.81173 -124.44033 -699.53682 -59.85623 386.07206 -507.81173 0 488000 -507.81243 -507.81243 16.61966 -0.068256137 0.98202612 48.94521 -507.81243 0 488100 -507.81245 -507.81245 -0.18194216 0.51105636 0.93166377 -1.9885466 -507.81245 0 488200 -507.81245 -507.81245 -0.66889303 -0.43099967 -0.80025399 -0.77542544 -507.81245 0 488300 -507.81245 -507.81245 0.4632391 0.44110904 0.64045094 0.30815733 -507.81245 0 488400 -507.81245 -507.81245 -0.10919717 -0.11536055 -0.075420403 -0.13681057 -507.81245 0 488500 -507.81245 -507.81245 -0.013957398 -0.014176219 -0.019645105 -0.0080508713 -507.81245 0 488600 -507.81245 -507.81245 -0.00017600242 -4.6212142e-05 0.00036561231 -0.00084740742 -507.81245 0 488700 -507.81245 -507.81245 6.3901528e-06 -1.9576015e-05 2.1480296e-05 1.7266178e-05 -507.81245 0 488800 -507.81245 -507.81245 5.6276271e-09 6.7677339e-09 6.4601837e-09 3.6549638e-09 -507.81245 0 488889 -507.81245 -507.81245 -6.3357988e-10 -2.1452581e-09 -4.3450412e-10 6.7902254e-10 -507.81245 0 Loop time of 0.928727 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.81172604 -507.812446144 -507.812446144 Force two-norm initial, final = 0.642444 2.6025e-12 Force max component initial, final = 0.552324 1.69425e-12 Final line search alpha, max atom move = 1 1.69425e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78447 | 0.78447 | 0.78447 | 0.0 | 84.47 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 4.29 Comm | 0.026958 | 0.026958 | 0.026958 | 0.0 | 2.90 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.07637 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488889 -507.72327 -507.72327 -23.52649 -601.83594 -36.129099 567.38557 -507.72327 0 488900 -507.72451 -507.72451 -37.027473 -39.844159 -47.448562 -23.789697 -507.72451 0 489000 -507.72474 -507.72474 -1.1962123 1.0512641 -3.5433995 -1.0965013 -507.72474 0 489100 -507.72474 -507.72474 3.4289909 2.3161634 4.7805172 3.190292 -507.72474 0 489200 -507.72474 -507.72474 0.19216512 0.29233209 0.52769992 -0.24353665 -507.72474 0 489278 -507.72474 -507.72474 -0.14243016 -0.045049344 -0.068473897 -0.31376723 -507.72474 0 Loop time of 0.394392 on 1 procs for 389 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 = -507.72326551 -507.724740392 -507.724740392 Force two-norm initial, final = 0.672803 0.000256316 Force max component initial, final = 0.475174 0.000247692 Final line search alpha, max atom move = 1 0.000247692 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32596 | 0.32596 | 0.32596 | 0.0 | 82.65 Neigh | 0.024467 | 0.024467 | 0.024467 | 0.0 | 6.20 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 2.97 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.0318 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489278 -507.63677 -507.63677 91.137699 -453.84458 -13.288261 740.54594 -507.63677 0 489300 -507.63896 -507.63896 39.558214 65.537826 38.398612 14.738204 -507.63896 0 489400 -507.63917 -507.63917 0.45645102 0.64149643 2.71212 -1.9842634 -507.63917 0 489500 -507.63917 -507.63917 0.052949485 0.037564292 0.0083639195 0.11292024 -507.63917 0 489600 -507.63917 -507.63917 0.021200301 0.029968873 0.0068188232 0.026813207 -507.63917 0 489700 -507.63917 -507.63917 -2.7517077e-08 9.5192789e-09 -7.323464e-08 -1.8835871e-08 -507.63917 0 489800 -507.63917 -507.63917 -7.1442282e-08 -6.4488949e-08 -4.8705624e-08 -1.0113227e-07 -507.63917 0 489833 -507.63917 -507.63917 1.4318459e-09 7.9583736e-11 -2.9595746e-09 7.1755286e-09 -507.63917 0 Loop time of 0.555596 on 1 procs for 555 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.636770844 -507.639171047 -507.639171047 Force two-norm initial, final = 0.714865 7.40269e-12 Force max component initial, final = 0.58474 5.66525e-12 Final line search alpha, max atom move = 1 5.66525e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47408 | 0.47408 | 0.47408 | 0.0 | 85.33 Neigh | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.26 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 2.87 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.04676 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489833 -507.55991 -507.55991 96.127575 -385.50479 -14.254889 688.1424 -507.55991 0 489900 -507.56192 -507.56192 2.9689013 -11.264496 7.0789136 13.092286 -507.56192 0 490000 -507.56195 -507.56195 -3.5416895 -3.1857599 -4.805213 -2.6340956 -507.56195 0 490100 -507.56195 -507.56195 0.065662201 0.31254509 1.6973899 -1.8129484 -507.56195 0 490200 -507.56195 -507.56195 0.16713748 0.79439145 -0.9086622 0.6156832 -507.56195 0 490300 -507.56195 -507.56195 0.046926338 0.033397868 0.058585373 0.048795774 -507.56195 0 490400 -507.56195 -507.56195 0.016067982 0.024256853 0.006843282 0.01710381 -507.56195 0 490500 -507.56195 -507.56195 0.0010681402 0.0016786664 -0.0029548069 0.0044805612 -507.56195 0 490544 -507.56195 -507.56195 0.00046358012 0.0004573557 0.00045735811 0.00047602655 -507.56195 0 Loop time of 0.69063 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.559914994 -507.56194762 -507.56194762 Force two-norm initial, final = 0.649661 6.81144e-07 Force max component initial, final = 0.543467 3.75918e-07 Final line search alpha, max atom move = 1 3.75918e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58754 | 0.58754 | 0.58754 | 0.0 | 85.07 Neigh | 0.025149 | 0.025149 | 0.025149 | 0.0 | 3.64 Comm | 0.019734 | 0.019734 | 0.019734 | 0.0 | 2.86 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05739 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490544 -507.49447 -507.49447 113.12084 -250.79832 -6.3028266 596.46367 -507.49447 0 490600 -507.4959 -507.4959 -12.313251 7.0397987 -18.902836 -25.076716 -507.4959 0 490700 -507.49595 -507.49595 -0.88386589 3.3516643 -2.4761058 -3.5271562 -507.49595 0 490800 -507.49595 -507.49595 -0.38234536 -0.33802424 -0.42836086 -0.38065099 -507.49595 0 490900 -507.49595 -507.49595 0.075034641 0.01500271 1.1887295 -0.97862826 -507.49595 0 491000 -507.49595 -507.49595 -8.7193588e-05 -0.00059656217 0.00093454959 -0.00059956818 -507.49595 0 Loop time of 0.431347 on 1 procs for 456 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 = -507.494470055 -507.495950026 -507.495950026 Force two-norm initial, final = 0.534154 2.65914e-06 Force max component initial, final = 0.471157 7.38338e-07 Final line search alpha, max atom move = 1 7.38338e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36238 | 0.36238 | 0.36238 | 0.0 | 84.01 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 5.12 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 2.89 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.09 Other | | 0.03394 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491000 -507.44354 -507.44354 132.59887 -87.904334 1.0108579 484.6901 -507.44354 0 491100 -507.44447 -507.44447 2.0888183 3.5657922 5.4089461 -2.7082834 -507.44447 0 491200 -507.44447 -507.44447 0.092322902 -0.13075996 0.043062007 0.36466666 -507.44447 0 491300 -507.44447 -507.44447 -0.19523401 -0.25366077 -0.0492584 -0.28278284 -507.44447 0 491400 -507.44447 -507.44447 -0.0018289034 0.035499697 0.036112089 -0.077098496 -507.44447 0 491500 -507.44447 -507.44447 -1.1508514e-05 -1.4073844e-05 -8.0237919e-06 -1.2427905e-05 -507.44447 0 491600 -507.44447 -507.44447 6.4872886e-08 -2.5411583e-07 6.7368906e-07 -2.2495458e-07 -507.44447 0 491700 -507.44447 -507.44447 2.6955788e-09 8.2170503e-09 -3.5698825e-09 3.4395686e-09 -507.44447 0 491750 -507.44447 -507.44447 -1.0458113e-09 -4.4143742e-09 -2.057512e-09 3.3344523e-09 -507.44447 0 Loop time of 0.757065 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.443536646 -507.444473812 -507.444473812 Force two-norm initial, final = 0.40762 4.94366e-12 Force max component initial, final = 0.382943 3.4884e-12 Final line search alpha, max atom move = 1 3.4884e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64733 | 0.64733 | 0.64733 | 0.0 | 85.51 Neigh | 0.025414 | 0.025414 | 0.025414 | 0.0 | 3.36 Comm | 0.021269 | 0.021269 | 0.021269 | 0.0 | 2.81 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06216 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491750 -507.40935 -507.40935 122.41914 22.518977 4.2989655 340.43949 -507.40935 0 491800 -507.40977 -507.40977 17.36221 -23.390806 9.1619717 66.315464 -507.40977 0 491900 -507.40979 -507.40979 -3.482192 -2.774726 -5.2176915 -2.4541584 -507.40979 0 492000 -507.40979 -507.40979 -0.099872115 0.12340969 -0.23542408 -0.18760195 -507.40979 0 492100 -507.40979 -507.40979 -0.026934275 0.031871699 -0.04068331 -0.071991214 -507.40979 0 492200 -507.40979 -507.40979 -0.00058841784 0.00029949231 -0.0023603562 0.00029561036 -507.40979 0 492300 -507.40979 -507.40979 -3.291031e-09 3.9102078e-08 -2.9088044e-08 -1.9887127e-08 -507.40979 0 492327 -507.40979 -507.40979 -6.8635485e-08 -5.902465e-08 -7.0345735e-08 -7.6536069e-08 -507.40979 0 Loop time of 0.574908 on 1 procs for 577 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 = -507.409351819 -507.409785685 -507.409785685 Force two-norm initial, final = 0.281184 1.05926e-10 Force max component initial, final = 0.269027 6.04835e-11 Final line search alpha, max atom move = 1 6.04835e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49683 | 0.49683 | 0.49683 | 0.0 | 86.42 Neigh | 0.014042 | 0.014042 | 0.014042 | 0.0 | 2.44 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.78 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.0474 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492327 -507.39189 -507.39189 67.274108 29.975594 3.9794458 167.86728 -507.39189 0 492400 -507.39197 -507.39197 -4.8086111 -7.9837902 -1.288702 -5.1533412 -507.39197 0 492500 -507.39197 -507.39197 -1.5485159 -3.2256118 -3.1186509 1.698715 -507.39197 0 492600 -507.39197 -507.39197 -1.7775798 -0.44811753 -2.7704145 -2.1142075 -507.39197 0 492700 -507.39197 -507.39197 -0.83215338 -0.65592312 -1.4161525 -0.42438456 -507.39197 0 492800 -507.39197 -507.39197 0.39757785 0.050739134 0.38757798 0.75441643 -507.39197 0 492900 -507.39197 -507.39197 -0.00013621579 0.0060142217 0.029710057 -0.036132926 -507.39197 0 493000 -507.39197 -507.39197 -0.0052873291 -0.0052909634 -0.0096342314 -0.00093679255 -507.39197 0 493100 -507.39197 -507.39197 -1.2921887e-05 0.00015744087 -0.0001899957 -6.2108331e-06 -507.39197 0 493200 -507.39197 -507.39197 7.8420391e-08 1.0940473e-07 4.1777675e-08 8.4078766e-08 -507.39197 0 493300 -507.39197 -507.39197 2.9040152e-09 -5.4737191e-09 -5.5694055e-09 1.975517e-08 -507.39197 0 493321 -507.39197 -507.39197 -8.8278023e-10 -9.1368681e-10 -6.955181e-10 -1.0391358e-09 -507.39197 0 Loop time of 0.928477 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.391886198 -507.391973407 -507.391973407 Force two-norm initial, final = 0.138623 1.8147e-12 Force max component initial, final = 0.132675 8.21306e-13 Final line search alpha, max atom move = 1 8.21306e-13 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82049 | 0.82049 | 0.82049 | 0.0 | 88.37 Neigh | 0.00489 | 0.00489 | 0.00489 | 0.0 | 0.53 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.70 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07696 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493321 -507.39078 -507.39078 7.2212707 28.35996 0.25867187 -6.9548203 -507.39078 0 493400 -507.39081 -507.39081 -4.9797014 -8.2560886 -4.7288144 -1.954201 -507.39081 0 493500 -507.39081 -507.39081 -0.00073812756 0.041195774 -0.016052084 -0.027358073 -507.39081 0 493600 -507.39081 -507.39081 0.074151814 -0.08333503 0.11634149 0.18944898 -507.39081 0 493700 -507.39081 -507.39081 0.00049149332 0.0015746931 0.0034279711 -0.0035281842 -507.39081 0 493800 -507.39081 -507.39081 0.00065581154 0.00052903204 0.00073711159 0.00070129099 -507.39081 0 493900 -507.39081 -507.39081 8.4115611e-06 -1.9320377e-06 3.0644302e-05 -3.4775808e-06 -507.39081 0 494000 -507.39081 -507.39081 1.9173542e-05 3.3633981e-05 1.5864548e-05 8.0220972e-06 -507.39081 0 494066 -507.39081 -507.39081 3.4867261e-09 -4.061073e-08 -3.7412332e-08 8.848324e-08 -507.39081 0 Loop time of 0.70962 on 1 procs for 745 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 = -507.390779593 -507.390807621 -507.390807621 Force two-norm initial, final = 0.034109 1.82929e-10 Force max component initial, final = 0.0224163 6.99389e-11 Final line search alpha, max atom move = 1 6.99389e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62589 | 0.62589 | 0.62589 | 0.0 | 88.20 Neigh | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.64 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.68 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.0593 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494066 -507.40758 -507.40758 -55.24387 27.069482 -7.0551991 -185.74589 -507.40758 0 494100 -507.40783 -507.40783 39.817265 62.513175 40.431808 16.506812 -507.40783 0 494200 -507.40785 -507.40785 4.1425361 0.82837682 3.7593828 7.8398488 -507.40785 0 494300 -507.40785 -507.40785 -1.0931975 -1.2124296 0.81367197 -2.8808349 -507.40785 0 494400 -507.40785 -507.40785 0.060081379 0.50285037 -0.86230412 0.53969788 -507.40785 0 494500 -507.40785 -507.40785 -0.0014873601 0.017880161 -0.017522793 -0.0048194478 -507.40785 0 494600 -507.40785 -507.40785 -1.725472e-06 2.8104849e-05 -2.146903e-05 -1.1812234e-05 -507.40785 0 494700 -507.40785 -507.40785 -3.1913552e-08 -3.4969653e-07 2.8254578e-07 -2.8589899e-08 -507.40785 0 494783 -507.40785 -507.40785 1.4588878e-09 3.0703584e-09 -7.7537031e-10 2.0816755e-09 -507.40785 0 Loop time of 0.708806 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.407576655 -507.407852352 -507.407852352 Force two-norm initial, final = 0.164376 3.80533e-12 Force max component initial, final = 0.146816 2.42663e-12 Final line search alpha, max atom move = 1 2.42663e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60702 | 0.60702 | 0.60702 | 0.0 | 85.64 Neigh | 0.02321 | 0.02321 | 0.02321 | 0.0 | 3.27 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.05773 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494783 -507.44344 -507.44344 -73.178927 122.89598 -11.838992 -330.59377 -507.44344 0 494800 -507.44406 -507.44406 -72.883105 -131.52145 -41.337632 -45.79023 -507.44406 0 494900 -507.44416 -507.44416 3.4921065 6.2113752 5.1467736 -0.88182929 -507.44416 0 495000 -507.44416 -507.44416 1.0298327 0.1318266 1.8528222 1.1048492 -507.44416 0 495100 -507.44416 -507.44416 1.7730157 1.9803224 0.36642972 2.972295 -507.44416 0 495200 -507.44417 -507.44417 0.0093878936 0.0070578389 0.013184101 0.0079217407 -507.44417 0 495300 -507.44417 -507.44417 3.5282218e-05 3.0659895e-05 3.9276624e-05 3.5910134e-05 -507.44417 0 495400 -507.44417 -507.44417 7.4502731e-08 1.7684255e-07 -5.7691561e-08 1.0435721e-07 -507.44417 0 495500 -507.44417 -507.44417 -5.200446e-09 -1.0747834e-08 -1.0980967e-09 -3.7554078e-09 -507.44417 0 495501 -507.44417 -507.44417 -4.9264738e-10 -1.2482018e-09 1.3239533e-09 -1.5536936e-09 -507.44417 0 Loop time of 0.691953 on 1 procs for 718 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 = -507.443444215 -507.444165039 -507.444165039 Force two-norm initial, final = 0.299849 2.31821e-12 Force max component initial, final = 0.261278 1.22791e-12 Final line search alpha, max atom move = 1 1.22791e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60054 | 0.60054 | 0.60054 | 0.0 | 86.79 Neigh | 0.014756 | 0.014756 | 0.014756 | 0.0 | 2.13 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 2.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.05656 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495501 -507.49728 -507.49728 -57.1119 279.08729 -10.598188 -439.8248 -507.49728 0 495600 -507.49849 -507.49849 10.813126 8.6220171 77.880049 -54.062688 -507.49849 0 495700 -507.49851 -507.49851 -0.80099825 3.8707085 -3.3483963 -2.925307 -507.49851 0 495800 -507.49851 -507.49851 -2.950811 -4.5849518 -0.95662704 -3.3108543 -507.49851 0 495900 -507.49851 -507.49851 -0.86028079 -0.30756429 -1.8205072 -0.45277091 -507.49851 0 495971 -507.49851 -507.49851 -0.0024684928 -0.092976966 0.099062441 -0.013490954 -507.49851 0 Loop time of 0.4806 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.497279387 -507.498510713 -507.498510713 Force two-norm initial, final = 0.435456 0.00010811 Force max component initial, final = 0.347548 7.8268e-05 Final line search alpha, max atom move = 1 7.8268e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3911 | 0.3911 | 0.3911 | 0.0 | 81.38 Neigh | 0.03691 | 0.03691 | 0.03691 | 0.0 | 7.68 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.11 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.03714 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495971 -507.56664 -507.56664 -41.541752 417.00736 -5.5015132 -536.1311 -507.56664 0 496000 -507.5683 -507.5683 -51.922129 -32.637353 -18.717646 -104.41139 -507.5683 0 496100 -507.56843 -507.56843 -0.17471288 -1.3592744 1.9507398 -1.115604 -507.56843 0 496200 -507.56843 -507.56843 0.29320937 0.36745439 0.49366043 0.018513283 -507.56843 0 496300 -507.56843 -507.56843 0.039612216 0.063769448 0.072514344 -0.017447145 -507.56843 0 496400 -507.56843 -507.56843 5.7170918e-06 1.7277149e-05 6.5692875e-05 -6.5818749e-05 -507.56843 0 496500 -507.56843 -507.56843 1.9491388e-07 8.0665319e-07 -3.9055596e-07 1.6864441e-07 -507.56843 0 496504 -507.56843 -507.56843 -9.9660377e-09 -2.1209449e-08 -2.3878558e-08 1.5189893e-08 -507.56843 0 Loop time of 0.505332 on 1 procs for 533 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 = -507.566638791 -507.568428462 -507.568428462 Force two-norm initial, final = 0.562621 9.24716e-11 Force max component initial, final = 0.423568 2.07995e-11 Final line search alpha, max atom move = 1 2.07995e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 85.52 Neigh | 0.018936 | 0.018936 | 0.018936 | 0.0 | 3.75 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 2.80 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.10 Other | | 0.03945 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496504 -507.64932 -507.64932 -59.157138 470.91145 -9.9631569 -638.41971 -507.64932 0 496600 -507.65164 -507.65164 9.9741872 21.001605 0.57461474 8.3463417 -507.65164 0 496700 -507.65165 -507.65165 -3.4298184 -1.4926232 -1.7561329 -7.0406989 -507.65165 0 496800 -507.65165 -507.65165 -0.079145702 -0.58436524 -0.30007942 0.64700755 -507.65165 0 496900 -507.65165 -507.65165 -0.066423465 -0.09765795 -0.064505502 -0.037106942 -507.65165 0 497000 -507.65165 -507.65165 -0.0024569432 0.020182758 -0.01976347 -0.0077901176 -507.65165 0 497100 -507.65165 -507.65165 -0.0025978078 -0.00095496797 -0.0038314388 -0.0030070166 -507.65165 0 497200 -507.65165 -507.65165 -1.9523341e-05 -0.00011984282 0.00012071346 -5.9440663e-05 -507.65165 0 497300 -507.65165 -507.65165 2.125139e-08 -3.2578527e-07 3.0276049e-07 8.6778949e-08 -507.65165 0 497400 -507.65165 -507.65165 -7.1524742e-10 -3.2690843e-09 2.9614717e-10 8.271949e-10 -507.65165 0 Loop time of 0.886056 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.64931685 -507.651653427 -507.651653427 Force two-norm initial, final = 0.655427 4.38718e-12 Force max component initial, final = 0.504277 2.58119e-12 Final line search alpha, max atom move = 1 2.58119e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76082 | 0.76082 | 0.76082 | 0.0 | 85.87 Neigh | 0.028893 | 0.028893 | 0.028893 | 0.0 | 3.26 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 2.79 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.07062 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497400 -507.74087 -507.74087 6.9569581 587.15033 7.3028243 -573.58228 -507.74087 0 497500 -507.74251 -507.74251 0.56762717 2.3584474 -1.823384 1.1678181 -507.74251 0 497600 -507.74251 -507.74251 0.29297399 1.5262233 0.96432702 -1.6116284 -507.74251 0 497700 -507.74251 -507.74251 -0.26706545 -1.5790976 -0.38869108 1.1665923 -507.74251 0 497800 -507.74251 -507.74251 -0.089678952 -0.14273661 -0.14235607 0.01605583 -507.74251 0 497900 -507.74251 -507.74251 -0.0073711947 -0.010669536 0.002693801 -0.014137849 -507.74251 0 498000 -507.74251 -507.74251 -0.00010169253 -0.00084822369 0.00040055253 0.00014259358 -507.74251 0 498100 -507.74251 -507.74251 -2.6194544e-05 -5.2218402e-05 -5.4717494e-06 -2.0893482e-05 -507.74251 0 498200 -507.74251 -507.74251 1.4374855e-08 -4.9313953e-08 1.730567e-07 -8.0618178e-08 -507.74251 0 498292 -507.74251 -507.74251 -3.8581629e-09 -5.2736112e-09 -3.7293827e-09 -2.5714947e-09 -507.74251 0 Loop time of 0.868268 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.740872461 -507.742514554 -507.742514554 Force two-norm initial, final = 0.668445 5.86796e-12 Force max component initial, final = 0.463676 4.1631e-12 Final line search alpha, max atom move = 1 4.1631e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75594 | 0.75594 | 0.75594 | 0.0 | 87.06 Neigh | 0.0173 | 0.0173 | 0.0173 | 0.0 | 1.99 Comm | 0.02364 | 0.02364 | 0.02364 | 0.0 | 2.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07042 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498292 -507.82939 -507.82939 104.55359 695.65397 40.934341 -422.92755 -507.82939 0 498300 -507.83001 -507.83001 -2.1827724 51.96278 77.314954 -135.82605 -507.83001 0 498400 -507.83024 -507.83024 -1.49595 -0.54077856 -3.5324419 -0.4146295 -507.83024 0 498500 -507.83024 -507.83024 0.02374591 0.018572228 -0.091770811 0.14443631 -507.83024 0 498600 -507.83024 -507.83024 0.021232547 0.0011173347 0.029988328 0.032591978 -507.83024 0 498700 -507.83024 -507.83024 -2.4420862e-06 2.7759868e-06 1.3237709e-05 -2.3339955e-05 -507.83024 0 498800 -507.83024 -507.83024 -1.2190366e-08 -1.1036544e-08 -1.0975805e-08 -1.455875e-08 -507.83024 0 498863 -507.83024 -507.83024 -2.2729893e-08 -2.6611906e-08 -1.5245202e-08 -2.6332571e-08 -507.83024 0 Loop time of 0.573688 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.829393072 -507.830238402 -507.830238402 Force two-norm initial, final = 0.653444 3.23413e-11 Force max component initial, final = 0.549293 2.10065e-11 Final line search alpha, max atom move = 1 2.10065e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48118 | 0.48118 | 0.48118 | 0.0 | 83.88 Neigh | 0.03019 | 0.03019 | 0.03019 | 0.0 | 5.26 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.0452 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498863 -507.90714 -507.90714 115.13152 663.92565 52.79971 -371.3308 -507.90714 0 498900 -507.90776 -507.90776 36.732595 33.995787 37.92649 38.275508 -507.90776 0 499000 -507.90781 -507.90781 0.10255452 5.5367841 4.3263858 -9.5555063 -507.90781 0 499100 -507.90781 -507.90781 -0.3779037 -0.37804827 1.597239 -2.3529018 -507.90781 0 499200 -507.90781 -507.90781 -0.38640823 1.1700036 -0.69393637 -1.6352919 -507.90781 0 499300 -507.90781 -507.90781 0.0018106968 0.0065131621 -0.026095022 0.02501395 -507.90781 0 499400 -507.90781 -507.90781 1.6828382e-05 1.3727665e-05 1.2917565e-05 2.3839917e-05 -507.90781 0 499500 -507.90781 -507.90781 3.2122863e-08 1.7270288e-08 2.6316244e-08 5.2782059e-08 -507.90781 0 499600 -507.90781 -507.90781 2.0233187e-09 2.5833393e-09 -9.5749978e-09 1.3061615e-08 -507.90781 0 499662 -507.90781 -507.90781 5.64459e-09 3.2324532e-09 9.5490944e-09 4.1522224e-09 -507.90781 0 Loop time of 0.811594 on 1 procs for 799 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 = -507.907135824 -507.907811643 -507.907811643 Force two-norm initial, final = 0.610068 8.79929e-12 Force max component initial, final = 0.524228 7.54033e-12 Final line search alpha, max atom move = 1 7.54033e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68198 | 0.68198 | 0.68198 | 0.0 | 84.03 Neigh | 0.042397 | 0.042397 | 0.042397 | 0.0 | 5.22 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 2.86 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.06307 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499662 -507.97164 -507.97164 55.729633 515.40599 43.907428 -392.12452 -507.97164 0 499700 -507.97232 -507.97232 10.395375 -7.3593806 -23.015249 61.560755 -507.97232 0 499800 -507.97239 -507.97239 -0.3650914 -0.76897762 -0.68187787 0.3555813 -507.97239 0 499900 -507.97239 -507.97239 -0.27302264 -0.41955039 -0.68955293 0.2900354 -507.97239 0 500000 -507.97239 -507.97239 -0.21980416 -0.40884337 -0.40255666 0.15198754 -507.97239 0 500100 -507.97239 -507.97239 -0.00058325264 -0.00061812531 -0.00065394526 -0.00047768736 -507.97239 0 500200 -507.97239 -507.97239 -3.7181402e-05 -3.0086104e-05 -4.3936361e-05 -3.7521742e-05 -507.97239 0 500300 -507.97239 -507.97239 -4.5149951e-08 -4.4115221e-07 3.7592961e-07 -7.0227261e-08 -507.97239 0 500400 -507.97239 -507.97239 -1.4589099e-09 -6.0785406e-09 2.072908e-09 -3.7109726e-10 -507.97239 0 500422 -507.97239 -507.97239 -8.0856839e-09 -1.3128102e-08 -7.334524e-09 -3.7944253e-09 -507.97239 0 Loop time of 0.800772 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.971638933 -507.97239366 -507.97239366 Force two-norm initial, final = 0.523004 1.3657e-11 Force max component initial, final = 0.406956 1.0363e-11 Final line search alpha, max atom move = 1 1.0363e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.685 | 0.685 | 0.685 | 0.0 | 85.54 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 3.45 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 2.77 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.06498 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500422 -508.02184 -508.02184 -11.249092 311.40573 43.343702 -388.49671 -508.02184 0 500500 -508.02254 -508.02254 5.7274044 21.875146 1.9970898 -6.6900226 -508.02254 0 500600 -508.02254 -508.02254 0.49694527 0.86726188 0.2263336 0.39724034 -508.02254 0 500700 -508.02254 -508.02254 0.055358305 0.099667496 0.09424491 -0.027837492 -508.02254 0 500800 -508.02254 -508.02254 -0.00040828785 0.0040514538 -0.0035547984 -0.0017215189 -508.02254 0 500900 -508.02254 -508.02254 3.7086698e-05 3.7449134e-05 3.4217152e-05 3.9593809e-05 -508.02254 0 501000 -508.02254 -508.02254 -7.2284803e-09 -6.1463141e-09 -2.9966762e-09 -1.2542451e-08 -508.02254 0 501045 -508.02254 -508.02254 -6.3334397e-10 -2.8552251e-09 -3.1156541e-09 4.0708473e-09 -508.02254 0 Loop time of 0.680923 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021837147 -508.022543743 -508.022543743 Force two-norm initial, final = 0.407208 5.02411e-12 Force max component initial, final = 0.306737 3.2145e-12 Final line search alpha, max atom move = 1 3.2145e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58632 | 0.58632 | 0.58632 | 0.0 | 86.11 Neigh | 0.017885 | 0.017885 | 0.017885 | 0.0 | 2.63 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 2.77 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.057 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501045 -508.05623 -508.05623 -33.287565 109.51897 62.061684 -271.44334 -508.05623 0 501100 -508.05653 -508.05653 -16.779319 -27.661997 -4.3210529 -18.354909 -508.05653 0 501200 -508.05656 -508.05656 1.4339058 5.8302551 1.8452289 -3.3737666 -508.05656 0 501300 -508.05656 -508.05656 2.152135 1.8208032 3.1034548 1.532147 -508.05656 0 501400 -508.05656 -508.05656 0.099332361 -0.11781998 0.017583548 0.39823352 -508.05656 0 501500 -508.05656 -508.05656 -0.0080422818 -0.00099169067 -0.010179722 -0.012955433 -508.05656 0 501600 -508.05656 -508.05656 -7.4606901e-05 -0.00017640212 -3.4988172e-05 -1.243041e-05 -508.05656 0 501664 -508.05656 -508.05656 -7.4518165e-05 -2.6435718e-05 -0.00030017256 0.00010305378 -508.05656 0 Loop time of 0.61594 on 1 procs for 619 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 = -508.056225588 -508.056559845 -508.056559845 Force two-norm initial, final = 0.246219 2.54352e-07 Force max component initial, final = 0.2143 2.36965e-07 Final line search alpha, max atom move = 1 2.36965e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51902 | 0.51902 | 0.51902 | 0.0 | 84.26 Neigh | 0.032218 | 0.032218 | 0.032218 | 0.0 | 5.23 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 2.83 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.09 Other | | 0.04662 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501664 -508.07247 -508.07247 -10.93371 -67.636306 86.980829 -52.145654 -508.07247 0 501700 -508.0725 -508.0725 -3.1985564 -3.4858732 -4.0040712 -2.1057248 -508.0725 0 501800 -508.0725 -508.0725 -0.94430702 -0.92235862 -0.86826256 -1.0422999 -508.0725 0 501900 -508.0725 -508.0725 -0.00021710737 -0.0014477094 -0.00079894638 0.0015953337 -508.0725 0 502000 -508.0725 -508.0725 -5.9022179e-07 1.3759345e-05 7.0081625e-06 -2.2538173e-05 -508.0725 0 502100 -508.0725 -508.0725 1.98637e-08 3.6524487e-07 -2.258582e-07 -7.9795573e-08 -508.0725 0 502148 -508.0725 -508.0725 1.2592938e-08 1.1275205e-08 6.2743443e-09 2.0229265e-08 -508.0725 0 Loop time of 0.47771 on 1 procs for 484 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 = -508.07246908 -508.072500678 -508.072500678 Force two-norm initial, final = 0.0984153 1.90261e-11 Force max component initial, final = 0.0686655 1.59698e-11 Final line search alpha, max atom move = 1 1.59698e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 88.18 Neigh | 0.0050185 | 0.0050185 | 0.0050185 | 0.0 | 1.05 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 2.63 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.03829 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502148 -508.06928 -508.06928 -0.50913729 -258.13064 91.009209 165.59402 -508.06928 0 502200 -508.06943 -508.06943 -11.682356 -15.398832 -11.319644 -8.3285913 -508.06943 0 502300 -508.06944 -508.06944 -2.8476879 -2.8286746 -3.8128669 -1.9015222 -508.06944 0 502400 -508.06944 -508.06944 -0.030206406 0.34491229 1.9142827 -2.3498142 -508.06944 0 502500 -508.06944 -508.06944 -0.17954842 -0.5322808 -0.68107833 0.67471387 -508.06944 0 502600 -508.06944 -508.06944 -0.003496099 -0.0017924173 -0.0050832411 -0.0036126384 -508.06944 0 502700 -508.06944 -508.06944 -5.8699895e-05 -8.6673177e-05 -6.8457771e-05 -2.0968736e-05 -508.06944 0 502800 -508.06944 -508.06944 -1.347586e-08 -6.3808189e-09 -8.663562e-09 -2.53832e-08 -508.06944 0 502900 -508.06944 -508.06944 -9.6035859e-09 -5.3993101e-09 -1.3174759e-08 -1.0236688e-08 -508.06944 0 503000 -508.06944 -508.06944 -1.6271153e-09 -2.992359e-09 -4.7031724e-10 -1.4186695e-09 -508.06944 0 503089 -508.06944 -508.06944 1.5636227e-09 2.3511974e-09 1.5503687e-09 7.8930189e-10 -508.06944 0 Loop time of 0.936339 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06928365 -508.069436541 -508.069436541 Force two-norm initial, final = 0.257057 2.53319e-12 Force max component initial, final = 0.203774 1.85636e-12 Final line search alpha, max atom move = 1 1.85636e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82254 | 0.82254 | 0.82254 | 0.0 | 87.85 Neigh | 0.013267 | 0.013267 | 0.013267 | 0.0 | 1.42 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.64 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.07468 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503089 -508.04752 -508.04752 -40.940266 -463.67658 55.30158 285.5542 -508.04752 0 503100 -508.04785 -508.04785 -4.9058836 9.008679 -64.044943 40.318614 -508.04785 0 503200 -508.04791 -508.04791 -0.80631604 -0.76597548 -2.0108022 0.35782955 -508.04791 0 503300 -508.04791 -508.04791 -0.30474079 -0.75870366 0.57308322 -0.72860193 -508.04791 0 503400 -508.04791 -508.04791 0.07371008 -0.014681641 -0.021619268 0.25743115 -508.04791 0 503500 -508.04791 -508.04791 -7.105572e-06 7.8806746e-05 -0.00039259433 0.00029247087 -508.04791 0 503517 -508.04791 -508.04791 0.00022673606 0.00023192339 0.00034225617 0.0001060286 -508.04791 0 Loop time of 0.433007 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.047519616 -508.047914435 -508.047914435 Force two-norm initial, final = 0.439223 3.41135e-07 Force max component initial, final = 0.366045 2.70171e-07 Final line search alpha, max atom move = 1 2.70171e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3721 | 0.3721 | 0.3721 | 0.0 | 85.93 Neigh | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.38 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 2.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.09 Other | | 0.03386 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503517 -508.00818 -508.00818 -100.50619 -613.60509 10.563801 301.52272 -508.00818 0 503600 -508.00862 -508.00862 -3.2753794 6.5530834 -5.1678862 -11.211335 -508.00862 0 503700 -508.00862 -508.00862 -5.266473 -6.1957409 -1.8408518 -7.7628264 -508.00862 0 503800 -508.00862 -508.00862 -1.5095125 -0.85128038 -2.5302078 -1.1470494 -508.00862 0 503900 -508.00862 -508.00862 -0.015529138 0.03262852 0.0035207528 -0.082736685 -508.00862 0 504000 -508.00862 -508.00862 -0.0011707116 0.00077763327 0.0021940605 -0.0064838285 -508.00862 0 504100 -508.00862 -508.00862 -0.00017620559 -0.00071027661 0.00017883338 2.8264665e-06 -508.00862 0 504200 -508.00862 -508.00862 -2.2234246e-06 -4.7542515e-06 -1.1135273e-05 9.2192501e-06 -508.00862 0 504300 -508.00862 -508.00862 1.0589976e-09 -8.5931734e-09 1.3832005e-08 -2.0618394e-09 -508.00862 0 504397 -508.00862 -508.00862 -1.0313464e-11 7.820413e-10 -2.9695655e-10 -5.1602513e-10 -508.00862 0 Loop time of 0.874698 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00818434 -508.008623536 -508.008623536 Force two-norm initial, final = 0.546248 1.55119e-12 Force max component initial, final = 0.484411 6.17529e-13 Final line search alpha, max atom move = 1 6.17529e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7701 | 0.7701 | 0.7701 | 0.0 | 88.04 Neigh | 0.010685 | 0.010685 | 0.010685 | 0.0 | 1.22 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.06992 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504397 -507.95105 -507.95105 -140.96748 -695.25161 -9.3102597 281.65944 -507.95105 0 504400 -507.95116 -507.95116 4.292561 129.28985 -115.63498 -0.77718007 -507.95116 0 504500 -507.95145 -507.95145 -4.2201165 -12.980139 6.7512552 -6.4314656 -507.95145 0 504600 -507.95145 -507.95145 -0.018515581 -0.086916011 -0.087724112 0.11909338 -507.95145 0 504700 -507.95145 -507.95145 0.078049032 0.087426471 0.075327957 0.071392666 -507.95145 0 504800 -507.95145 -507.95145 -0.0019128813 -0.001713371 -0.0020262838 -0.0019989893 -507.95145 0 504900 -507.95145 -507.95145 1.8996404e-08 2.5607698e-06 2.0184765e-06 -4.5222571e-06 -507.95145 0 505000 -507.95145 -507.95145 1.3940116e-08 1.4702883e-08 4.1388899e-08 -1.4271434e-08 -507.95145 0 505100 -507.95145 -507.95145 -3.6154455e-10 3.8643024e-09 -2.580715e-09 -2.3682211e-09 -507.95145 0 505200 -507.95145 -507.95145 -1.8384816e-09 -3.9968348e-09 -1.382894e-09 -1.3571607e-10 -507.95145 0 505247 -507.95145 -507.95145 1.7137551e-09 1.239492e-09 1.9736318e-09 1.9281415e-09 -507.95145 0 Loop time of 0.888682 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951052314 -507.951449051 -507.951449051 Force two-norm initial, final = 0.59748 2.95155e-12 Force max component initial, final = 0.548854 1.55783e-12 Final line search alpha, max atom move = 1 1.55783e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7711 | 0.7711 | 0.7711 | 0.0 | 86.77 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 2.18 Comm | 0.024232 | 0.024232 | 0.024232 | 0.0 | 2.73 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.07295 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505247 -507.87712 -507.87712 -115.71636 -682.00264 -0.35047036 335.20404 -507.87712 0 505300 -507.87764 -507.87764 -4.2084656 -5.1372278 -4.4363802 -3.0517887 -507.87764 0 505400 -507.87765 -507.87765 0.26098194 2.3374439 1.4389419 -2.9934399 -507.87765 0 505500 -507.87765 -507.87765 -0.48770224 -2.70843 1.2345398 0.010783514 -507.87765 0 505600 -507.87765 -507.87765 0.18562912 -0.69122631 2.9356043 -1.6874906 -507.87765 0 505700 -507.87765 -507.87765 0.0029524863 0.0044050233 -0.0009294979 0.0053819336 -507.87765 0 505800 -507.87765 -507.87765 0.0017993503 -0.0080377631 0.012225573 0.0012102407 -507.87765 0 505900 -507.87765 -507.87765 9.6101976e-06 1.5728182e-05 4.904317e-06 8.1980935e-06 -507.87765 0 506000 -507.87765 -507.87765 -2.38483e-08 -2.8731667e-06 1.2944888e-06 1.507133e-06 -507.87765 0 506100 -507.87765 -507.87765 1.6065089e-08 1.5543336e-08 1.104934e-08 2.1602592e-08 -507.87765 0 506161 -507.87765 -507.87765 -6.3011687e-09 -5.5689238e-09 -5.4563582e-09 -7.8782242e-09 -507.87765 0 Loop time of 0.932599 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.877123894 -507.877649805 -507.877649805 Force two-norm initial, final = 0.607126 9.57562e-12 Force max component initial, final = 0.538367 6.21782e-12 Final line search alpha, max atom move = 1 6.21782e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80939 | 0.80939 | 0.80939 | 0.0 | 86.79 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 2.14 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 2.73 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.07671 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 43 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 : 506161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506161 -507.79237 -507.79237 8.8359811 -536.9492 29.072252 534.38489 -507.79237 0 506200 -507.79355 -507.79355 -41.989264 0.82115463 -83.923953 -42.864994 -507.79355 0 506300 -507.7936 -507.7936 1.9499649 1.9733081 0.43167908 3.4449075 -507.7936 0 506400 -507.7936 -507.7936 -1.3581739 -1.5261935 -1.5240649 -1.0242633 -507.7936 0 506500 -507.7936 -507.7936 0.76022413 0.39943342 1.0793794 0.80185954 -507.7936 0 506600 -507.7936 -507.7936 0.60457598 0.29888085 0.81907634 0.69577074 -507.7936 0 506700 -507.7936 -507.7936 0.062132074 0.15209274 0.10406072 -0.069757237 -507.7936 0 506800 -507.7936 -507.7936 0.12697538 0.088254059 -0.014802308 0.3074744 -507.7936 0 506900 -507.7936 -507.7936 0.064551791 0.026503715 -0.063249474 0.23040113 -507.7936 0 507000 -507.7936 -507.7936 0.0014806669 0.0016203565 0.0021669475 0.00065469681 -507.7936 0 507100 -507.7936 -507.7936 3.321194e-07 1.3836261e-05 -9.0050767e-06 -3.8348261e-06 -507.7936 0 507199 -507.7936 -507.7936 -1.8871455e-09 2.002109e-08 1.7112827e-08 -4.2795353e-08 -507.7936 0 Loop time of 1.0269 on 1 procs for 1038 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.792368601 -507.793596798 -507.793596798 Force two-norm initial, final = 0.615817 4.0223e-11 Force max component initial, final = 0.42385 3.37765e-11 Final line search alpha, max atom move = 1 3.37765e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89998 | 0.89998 | 0.89998 | 0.0 | 87.64 Neigh | 0.014415 | 0.014415 | 0.014415 | 0.0 | 1.40 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 2.68 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.08379 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507199 -507.70876 -507.70876 142.84347 -349.68011 51.643374 726.56715 -507.70876 0 507200 -507.70887 -507.70887 -162.75835 -193.86503 -120.01086 -174.39916 -507.70887 0 507300 -507.71092 -507.71092 -4.6200481 -7.6408884 -6.8870454 0.66778962 -507.71092 0 507400 -507.71092 -507.71092 -0.23364831 -0.31009156 -0.25309482 -0.13775855 -507.71092 0 507500 -507.71092 -507.71092 0.019761363 -0.18184633 -0.051590916 0.29272133 -507.71092 0 507600 -507.71092 -507.71092 0.0022548876 0.002121734 0.0013604455 0.0032824833 -507.71092 0 507700 -507.71092 -507.71092 0.00015436179 0.00041196804 7.7843376e-07 5.0338893e-05 -507.71092 0 507800 -507.71092 -507.71092 2.6914224e-09 4.789675e-08 -1.4717448e-08 -2.5105035e-08 -507.71092 0 507891 -507.71092 -507.71092 6.0122899e-09 -6.0021182e-09 4.7283315e-09 1.9310656e-08 -507.71092 0 Loop time of 0.691936 on 1 procs for 692 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 = -507.708755295 -507.710921053 -507.710921053 Force two-norm initial, final = 0.665905 1.73806e-11 Force max component initial, final = 0.573574 1.52432e-11 Final line search alpha, max atom move = 1 1.52432e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58601 | 0.58601 | 0.58601 | 0.0 | 84.69 Neigh | 0.031273 | 0.031273 | 0.031273 | 0.0 | 4.52 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 2.83 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.05422 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507891 -507.63511 -507.63511 158.02202 -261.1089 49.521201 685.65377 -507.63511 0 507900 -507.6366 -507.6366 8.2539629 -2.5666458 158.76067 -131.43213 -507.6366 0 508000 -507.63698 -507.63698 4.3538124 1.1458275 9.6421763 2.2734333 -507.63698 0 508100 -507.63699 -507.63699 0.37309304 0.91146255 -0.66225337 0.87006993 -507.63699 0 508200 -507.63699 -507.63699 0.082788379 -0.095369112 0.13995706 0.20377719 -507.63699 0 508300 -507.63699 -507.63699 -0.13508193 -0.18066585 -0.12591674 -0.098663197 -507.63699 0 508400 -507.63699 -507.63699 1.9548235e-05 9.6374381e-05 -9.4251277e-05 5.6521601e-05 -507.63699 0 508500 -507.63699 -507.63699 5.7229437e-07 1.6815441e-06 2.4426947e-07 -2.0893049e-07 -507.63699 0 508600 -507.63699 -507.63699 2.0069823e-09 -1.8029209e-09 1.5708476e-08 -7.8846083e-09 -507.63699 0 508618 -507.63699 -507.63699 3.6313404e-09 9.3671595e-10 3.2419892e-09 6.715316e-09 -507.63699 0 Loop time of 0.782203 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.635107382 -507.636986778 -507.636986778 Force two-norm initial, final = 0.606536 1.17902e-11 Force max component initial, final = 0.541384 5.3021e-12 Final line search alpha, max atom move = 1 5.3021e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66799 | 0.66799 | 0.66799 | 0.0 | 85.40 Neigh | 0.026108 | 0.026108 | 0.026108 | 0.0 | 3.34 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.83 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.06508 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508618 -507.57407 -507.57407 173.55895 -124.3717 50.829868 594.2187 -507.57407 0 508700 -507.57541 -507.57541 7.5884392 20.205055 -49.412811 51.973074 -507.57541 0 508800 -507.57542 -507.57542 3.2822441 2.2924051 2.9791452 4.5751819 -507.57542 0 508900 -507.57542 -507.57542 0.10528958 0.24385601 -0.19897809 0.2709908 -507.57542 0 509000 -507.57542 -507.57542 0.00056655904 0.022524487 0.028627236 -0.049452046 -507.57542 0 509100 -507.57542 -507.57542 0.00021581963 0.0001887673 0.00016745343 0.00029123816 -507.57542 0 509200 -507.57542 -507.57542 4.9486559e-07 5.7952071e-07 4.5187392e-07 4.5320215e-07 -507.57542 0 509297 -507.57542 -507.57542 -1.2719691e-08 -1.6435392e-08 -1.2441481e-08 -9.2821988e-09 -507.57542 0 Loop time of 0.696553 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.574066262 -507.575424526 -507.575424526 Force two-norm initial, final = 0.502598 2.06315e-11 Force max component initial, final = 0.46929 1.29833e-11 Final line search alpha, max atom move = 1 1.29833e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59626 | 0.59626 | 0.59626 | 0.0 | 85.60 Neigh | 0.023922 | 0.023922 | 0.023922 | 0.0 | 3.43 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.77 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.05634 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509297 -507.52885 -507.52885 175.00258 8.0499943 45.745418 471.21232 -507.52885 0 509300 -507.52899 -507.52899 366.4238 213.47285 159.81528 725.98329 -507.52899 0 509400 -507.52966 -507.52966 2.2642358 2.195831 7.3568381 -2.7599618 -507.52966 0 509500 -507.52966 -507.52966 0.11598053 0.37897682 -0.68933014 0.65829491 -507.52966 0 509600 -507.52966 -507.52966 -0.047600342 0.065173063 -0.13067453 -0.07729956 -507.52966 0 509700 -507.52966 -507.52966 -0.021731251 -0.018394328 -0.021991746 -0.024807679 -507.52966 0 509738 -507.52966 -507.52966 -2.2116198e-05 -0.00068672361 0.00072265883 -0.00010228382 -507.52966 0 Loop time of 0.469267 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52885324 -507.529659493 -507.529659493 Force two-norm initial, final = 0.389267 7.97342e-07 Force max component initial, final = 0.372228 5.70967e-07 Final line search alpha, max atom move = 1 5.70967e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39459 | 0.39459 | 0.39459 | 0.0 | 84.09 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 4.86 Comm | 0.013286 | 0.013286 | 0.013286 | 0.0 | 2.83 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.03802 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509738 -507.50096 -507.50096 121.87289 41.458835 29.529564 294.63027 -507.50096 0 509800 -507.50124 -507.50124 -0.77403524 -1.0711595 4.8881803 -6.1391265 -507.50124 0 509900 -507.50124 -507.50124 0.83722474 3.9616426 1.1206478 -2.5706162 -507.50124 0 510000 -507.50124 -507.50124 0.77642172 2.4064841 -0.73875864 0.66153968 -507.50124 0 510100 -507.50124 -507.50124 0.15736812 0.10177469 0.21404216 0.15628752 -507.50124 0 510200 -507.50124 -507.50124 0.0024743938 -0.053096865 -0.023098529 0.083618576 -507.50124 0 510300 -507.50124 -507.50124 0.082007634 0.10411156 0.050300254 0.091611084 -507.50124 0 510400 -507.50124 -507.50124 -0.0041317724 -0.0020368904 -0.0033210864 -0.0070373404 -507.50124 0 510500 -507.50124 -507.50124 0.0010284963 0.0013007023 0.00076973261 0.0010150538 -507.50124 0 510600 -507.50124 -507.50124 -3.8369986e-09 -3.0148172e-09 8.4959152e-10 -9.3457702e-09 -507.50124 0 510700 -507.50124 -507.50124 3.086775e-08 3.765299e-08 3.4425245e-08 2.0525014e-08 -507.50124 0 510753 -507.50124 -507.50124 -3.2477455e-09 -5.6853131e-09 -2.8687958e-09 -1.1891276e-09 -507.50124 0 Loop time of 1.07569 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.500959307 -507.501244718 -507.501244718 Force two-norm initial, final = 0.243812 5.36301e-12 Force max component initial, final = 0.232788 4.49247e-12 Final line search alpha, max atom move = 1 4.49247e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93913 | 0.93913 | 0.93913 | 0.0 | 87.31 Neigh | 0.014069 | 0.014069 | 0.014069 | 0.0 | 1.31 Comm | 0.029422 | 0.029422 | 0.029422 | 0.0 | 2.74 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.10 Other | | 0.09176 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510753 -507.48971 -507.48971 36.775256 16.484671 5.0706103 88.770488 -507.48971 0 510800 -507.48973 -507.48973 1.7657462 1.8262627 1.6223156 1.8486605 -507.48973 0 510900 -507.48973 -507.48973 1.5271023 -0.81440448 4.1905867 1.2051248 -507.48973 0 511000 -507.48973 -507.48973 0.19791632 0.2069394 -0.014610409 0.40141997 -507.48973 0 511100 -507.48973 -507.48973 0.27733125 0.65270314 0.1503328 0.028957814 -507.48973 0 511200 -507.48973 -507.48973 0.025731987 0.041802151 0.079800935 -0.044407125 -507.48973 0 511300 -507.48973 -507.48973 0.00022522269 -0.00036245222 3.9518637e-05 0.00099860164 -507.48973 0 511400 -507.48973 -507.48973 1.3039439e-06 3.4702209e-06 2.6630351e-06 -2.2214243e-06 -507.48973 0 511500 -507.48973 -507.48973 2.3872695e-07 -1.6272457e-06 2.6022929e-06 -2.588663e-07 -507.48973 0 511600 -507.48973 -507.48973 -4.805462e-09 -7.2896845e-09 7.8020897e-09 -1.4928791e-08 -507.48973 0 511654 -507.48973 -507.48973 -4.4240676e-10 -2.4304537e-09 -7.6623837e-10 1.8694718e-09 -507.48973 0 Loop time of 0.923573 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.489708833 -507.489734686 -507.489734686 Force two-norm initial, final = 0.0732987 3.17815e-12 Force max component initial, final = 0.0701475 1.92063e-12 Final line search alpha, max atom move = 1 1.92063e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81161 | 0.81161 | 0.81161 | 0.0 | 87.88 Neigh | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 0.77 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.68 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.079 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511654 -507.49555 -507.49555 -50.761867 -11.138096 -23.377821 -117.76968 -507.49555 0 511700 -507.49568 -507.49568 -3.9963418 -13.522123 2.5725216 -1.0394235 -507.49568 0 511800 -507.49569 -507.49569 0.71160739 -0.18066875 0.94102573 1.3744652 -507.49569 0 511900 -507.49569 -507.49569 0.79893913 0.50581092 2.2342217 -0.34321527 -507.49569 0 512000 -507.49569 -507.49569 -0.3229138 -0.37145385 -0.031767747 -0.56551979 -507.49569 0 512100 -507.49569 -507.49569 0.0072533555 0.0055325918 -0.0013607908 0.017588266 -507.49569 0 512200 -507.49569 -507.49569 -3.9300104e-06 5.5707309e-06 3.5668267e-05 -5.3029029e-05 -507.49569 0 512300 -507.49569 -507.49569 -6.6712957e-08 -3.2175193e-08 6.410266e-08 -2.3206634e-07 -507.49569 0 512400 -507.49569 -507.49569 -5.0411126e-09 -6.0548305e-09 -4.3076489e-09 -4.7608586e-09 -507.49569 0 512422 -507.49569 -507.49569 -1.6094083e-08 -1.0744503e-08 -2.3178775e-08 -1.4358971e-08 -507.49569 0 Loop time of 0.834973 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.495551238 -507.495691275 -507.495691275 Force two-norm initial, final = 0.108081 2.34081e-11 Force max component initial, final = 0.0930663 1.83156e-11 Final line search alpha, max atom move = 1 1.83156e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71778 | 0.71778 | 0.71778 | 0.0 | 85.96 Neigh | 0.022153 | 0.022153 | 0.022153 | 0.0 | 2.65 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 2.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07084 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512422 -507.52007 -507.52007 -111.18121 16.521106 -50.239687 -299.82504 -507.52007 0 512500 -507.52062 -507.52062 47.218181 40.892494 46.164561 54.597488 -507.52062 0 512600 -507.52064 -507.52064 -0.7858943 -0.18453297 -0.29121258 -1.8819373 -507.52064 0 512700 -507.52064 -507.52064 -0.62513373 0.03064956 -1.1581429 -0.74790784 -507.52064 0 512800 -507.52064 -507.52064 -0.60083223 -0.5835523 -0.35339742 -0.86554696 -507.52064 0 512900 -507.52064 -507.52064 -0.00049456606 -0.00010163545 -0.0010029682 -0.00037909451 -507.52064 0 513000 -507.52064 -507.52064 -7.6926401e-07 -1.3340575e-06 3.4284503e-06 -4.4021848e-06 -507.52064 0 513029 -507.52064 -507.52064 4.4026287e-06 5.3968447e-06 4.0311753e-06 3.7798659e-06 -507.52064 0 Loop time of 0.641117 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52006866 -507.520636362 -507.520636362 Force two-norm initial, final = 0.259338 6.32569e-09 Force max component initial, final = 0.236916 4.26384e-09 Final line search alpha, max atom move = 1 4.26384e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54284 | 0.54284 | 0.54284 | 0.0 | 84.67 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 4.19 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.86 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05232 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513029 -507.56311 -507.56311 -117.34909 146.87294 -67.525702 -431.3945 -507.56311 0 513100 -507.5642 -507.5642 -12.185714 -20.683981 -0.47421754 -15.398945 -507.5642 0 513200 -507.56421 -507.56421 -1.7872213 -2.4098351 -0.78224329 -2.1695855 -507.56421 0 513300 -507.56421 -507.56421 0.020214388 0.025095605 0.010660079 0.02488748 -507.56421 0 513400 -507.56421 -507.56421 6.0624518e-06 3.9247513e-05 -3.7678406e-05 1.6618249e-05 -507.56421 0 513500 -507.56421 -507.56421 -2.2388892e-08 -1.8850159e-07 2.2943159e-07 -1.0809668e-07 -507.56421 0 513600 -507.56421 -507.56421 1.7566873e-09 2.4621119e-09 3.226819e-10 2.485268e-09 -507.56421 0 513698 -507.56421 -507.56421 -2.0449908e-09 5.3729226e-09 2.9428336e-10 -1.1802178e-08 -507.56421 0 Loop time of 0.717257 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.563108085 -507.564213294 -507.564213294 Force two-norm initial, final = 0.387456 1.04884e-11 Force max component initial, final = 0.340822 9.32413e-12 Final line search alpha, max atom move = 1 9.32413e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61813 | 0.61813 | 0.61813 | 0.0 | 86.18 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.34 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.81 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.0614 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513698 -507.6226 -507.6226 -103.47476 294.51323 -75.121581 -529.81594 -507.6226 0 513700 -507.62269 -507.62269 -132.73463 -218.32513 -149.92898 -29.949795 -507.62269 0 513800 -507.62421 -507.62421 -63.016852 -59.83326 -57.837293 -71.380002 -507.62421 0 513900 -507.62426 -507.62426 -1.4770205 -0.37573324 -3.3104573 -0.74487102 -507.62426 0 514000 -507.62426 -507.62426 -2.2843545 -2.825272 -4.0094433 -0.018348239 -507.62426 0 514100 -507.62426 -507.62426 -0.22874353 0.64273212 0.55661961 -1.8855823 -507.62426 0 514200 -507.62426 -507.62426 0.1215034 0.040715214 0.061431136 0.26236384 -507.62426 0 514300 -507.62426 -507.62426 -0.0082902909 -0.0018425623 -0.010662872 -0.012365438 -507.62426 0 514400 -507.62426 -507.62426 -0.005963257 -0.0057500181 -0.0076050677 -0.0045346853 -507.62426 0 514429 -507.62426 -507.62426 -0.002366948 -0.002414021 -0.0024414726 -0.0022453505 -507.62426 0 Loop time of 0.783518 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.622600321 -507.624257591 -507.624257591 Force two-norm initial, final = 0.508742 3.36862e-06 Force max component initial, final = 0.418492 1.92817e-06 Final line search alpha, max atom move = 1 1.92817e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65466 | 0.65466 | 0.65466 | 0.0 | 83.55 Neigh | 0.042334 | 0.042334 | 0.042334 | 0.0 | 5.40 Comm | 0.022546 | 0.022546 | 0.022546 | 0.0 | 2.88 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.06307 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514429 -507.69609 -507.69609 -104.37941 381.08116 -84.748419 -609.47098 -507.69609 0 514500 -507.69814 -507.69814 -2.2122771 0.53058324 -9.024207 1.8567924 -507.69814 0 514600 -507.69818 -507.69818 3.6572739 4.6214191 3.4544449 2.8959576 -507.69818 0 514700 -507.69818 -507.69818 -0.047194798 0.03661219 0.043250354 -0.22144694 -507.69818 0 514800 -507.69818 -507.69818 -0.017900514 -0.0020387894 0.074782966 -0.12644572 -507.69818 0 514900 -507.69818 -507.69818 -0.020373416 -0.012635373 -0.016658162 -0.031826713 -507.69818 0 515000 -507.69818 -507.69818 -0.00041128896 -0.0019027283 0.0024147685 -0.001745907 -507.69818 0 515100 -507.69818 -507.69818 -0.00025631181 -0.00027215011 -0.00041743198 -7.9353331e-05 -507.69818 0 515200 -507.69818 -507.69818 2.2554801e-06 1.4112732e-06 3.1856389e-06 2.1695282e-06 -507.69818 0 515300 -507.69818 -507.69818 1.0938695e-09 1.0389022e-09 2.1874502e-09 5.5256179e-11 -507.69818 0 515324 -507.69818 -507.69818 -5.9915369e-09 -2.3460986e-08 5.3342541e-09 1.5212112e-10 -507.69818 0 Loop time of 0.907017 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.696086286 -507.698178353 -507.698178353 Force two-norm initial, final = 0.599844 1.96864e-11 Force max component initial, final = 0.481301 1.85203e-11 Final line search alpha, max atom move = 1 1.85203e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76953 | 0.76953 | 0.76953 | 0.0 | 84.84 Neigh | 0.037159 | 0.037159 | 0.037159 | 0.0 | 4.10 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 2.84 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07355 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515324 -507.77796 -507.77796 -4.390543 553.59526 -68.181551 -498.58534 -507.77796 0 515400 -507.77922 -507.77922 13.180298 55.485004 -28.70541 12.761301 -507.77922 0 515500 -507.77925 -507.77925 -1.0638143 0.60318255 -3.4732778 -0.32134761 -507.77925 0 515600 -507.77925 -507.77925 0.031084793 -0.12366601 0.19879895 0.018121438 -507.77925 0 515700 -507.77925 -507.77925 0.00010739697 0.35682464 -0.23040384 -0.12609861 -507.77925 0 515800 -507.77925 -507.77925 -1.0625525e-06 -0.0019231474 -0.0012371267 0.0031570864 -507.77925 0 515900 -507.77925 -507.77925 2.8931367e-07 -6.9364541e-06 -1.1069683e-05 1.8874078e-05 -507.77925 0 516000 -507.77925 -507.77925 -7.7142914e-09 -1.1537459e-08 -5.6851346e-09 -5.9202808e-09 -507.77925 0 516100 -507.77925 -507.77925 1.784074e-09 1.1811604e-08 -1.8155092e-10 -6.2778307e-09 -507.77925 0 516125 -507.77925 -507.77925 1.198653e-10 8.2462379e-10 -2.3300279e-09 1.865e-09 -507.77925 0 Loop time of 0.833081 on 1 procs for 801 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 = -507.777956277 -507.779251789 -507.779251789 Force two-norm initial, final = 0.608387 3.56287e-12 Force max component initial, final = 0.437075 1.83958e-12 Final line search alpha, max atom move = 1 1.83958e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70279 | 0.70279 | 0.70279 | 0.0 | 84.36 Neigh | 0.038325 | 0.038325 | 0.038325 | 0.0 | 4.60 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.06716 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516125 -507.85549 -507.85549 112.61772 703.45923 -28.798809 -336.80727 -507.85549 0 516200 -507.85607 -507.85607 -4.4135067 -10.120095 -3.2795162 0.15909142 -507.85607 0 516300 -507.85608 -507.85608 -0.32514413 0.059345403 -0.72313385 -0.31164394 -507.85608 0 516400 -507.85608 -507.85608 -0.24669689 -0.54092789 -0.32375225 0.12458946 -507.85608 0 516500 -507.85608 -507.85608 0.03155403 -0.42703972 0.046808182 0.47489363 -507.85608 0 516600 -507.85608 -507.85608 0.0094942155 0.0067844282 0.012406478 0.0092917404 -507.85608 0 516700 -507.85608 -507.85608 7.642481e-05 1.5513553e-06 0.00030792155 -8.0198474e-05 -507.85608 0 516800 -507.85608 -507.85608 5.5243794e-07 -9.4926934e-07 5.3711667e-06 -2.7645835e-06 -507.85608 0 516900 -507.85608 -507.85608 3.1064243e-10 5.853112e-09 -8.4712025e-10 -4.0740644e-09 -507.85608 0 517000 -507.85608 -507.85608 -7.4343692e-10 -2.07348e-10 1.7689877e-09 -3.7919504e-09 -507.85608 0 517073 -507.85608 -507.85608 -1.3242769e-09 -3.8213431e-09 -3.2752041e-09 3.1237164e-09 -507.85608 0 Loop time of 0.98944 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.85549117 -507.856078513 -507.856078513 Force two-norm initial, final = 0.622886 4.87401e-12 Force max component initial, final = 0.555333 3.0158e-12 Final line search alpha, max atom move = 1 3.0158e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85899 | 0.85899 | 0.85899 | 0.0 | 86.82 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 1.94 Comm | 0.0271 | 0.0271 | 0.0271 | 0.0 | 2.74 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.08302 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517073 -507.92151 -507.92151 146.0513 716.99165 3.2933536 -282.1311 -507.92151 0 517100 -507.9219 -507.9219 -10.302356 -0.98294298 -3.5278397 -26.396284 -507.9219 0 517200 -507.92195 -507.92195 -7.1352468 -10.720306 7.0895823 -17.775016 -507.92195 0 517300 -507.92195 -507.92195 -1.4981303 -3.2802697 0.61277722 -1.8268984 -507.92195 0 517400 -507.92195 -507.92195 0.11251364 -1.2780733 1.4627845 0.15282973 -507.92195 0 517500 -507.92195 -507.92195 -0.046781997 -0.02665337 -0.070781582 -0.042911039 -507.92195 0 517600 -507.92195 -507.92195 0.0030566198 0.0019657136 0.0035319272 0.0036722187 -507.92195 0 517700 -507.92195 -507.92195 3.399212e-08 -5.4091535e-06 6.1253445e-06 -6.1421457e-07 -507.92195 0 517800 -507.92195 -507.92195 -1.2692143e-07 -1.6437453e-07 1.4716141e-07 -3.6355116e-07 -507.92195 0 517847 -507.92195 -507.92195 -7.4696113e-09 -6.3929749e-09 -1.8933842e-09 -1.4122475e-08 -507.92195 0 Loop time of 0.816575 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.921510866 -507.921951426 -507.921951426 Force two-norm initial, final = 0.612796 1.36296e-11 Force max component initial, final = 0.566014 1.11509e-11 Final line search alpha, max atom move = 1 1.11509e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69859 | 0.69859 | 0.69859 | 0.0 | 85.55 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 3.22 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 2.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06777 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517847 -507.97439 -507.97439 119.49181 625.98305 11.903248 -279.41087 -507.97439 0 517900 -507.97482 -507.97482 9.5081776 -1.2374247 19.086909 10.675049 -507.97482 0 518000 -507.97484 -507.97484 -0.037797337 -0.034755802 0.12072993 -0.19936613 -507.97484 0 518100 -507.97484 -507.97484 0.0045346996 0.042738285 0.027424932 -0.056559118 -507.97484 0 518192 -507.97484 -507.97484 -0.00046082427 -0.0010583357 -0.0028289836 0.0025048465 -507.97484 0 Loop time of 0.368355 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974390137 -507.97484136 -507.97484136 Force two-norm initial, final = 0.546593 4.86702e-06 Force max component initial, final = 0.494181 2.23352e-06 Final line search alpha, max atom move = 1 2.23352e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30906 | 0.30906 | 0.30906 | 0.0 | 83.90 Neigh | 0.018117 | 0.018117 | 0.018117 | 0.0 | 4.92 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 2.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.10 Other | | 0.03013 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518192 -508.01358 -508.01358 58.972524 447.93316 -5.6718604 -265.34373 -508.01358 0 518200 -508.01384 -508.01384 -10.197662 20.564949 38.204046 -89.361979 -508.01384 0 518300 -508.01397 -508.01397 -8.8730281 -19.364009 -8.4819632 1.2268876 -508.01397 0 518400 -508.01397 -508.01397 -1.489901 -1.6602842 -0.6768238 -2.1325949 -508.01397 0 518500 -508.01397 -508.01397 -0.070940193 -0.079981604 -0.018672125 -0.11416685 -508.01397 0 518600 -508.01397 -508.01397 -0.0082539146 -0.012176144 -0.013456182 0.00087058192 -508.01397 0 518695 -508.01397 -508.01397 1.3573637e-06 2.1374699e-06 4.2452457e-07 1.5100966e-06 -508.01397 0 Loop time of 0.556844 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.013578917 -508.013968211 -508.013968211 Force two-norm initial, final = 0.417248 3.43715e-09 Force max component initial, final = 0.353622 1.68706e-09 Final line search alpha, max atom move = 1 1.68706e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45671 | 0.45671 | 0.45671 | 0.0 | 82.02 Neigh | 0.038406 | 0.038406 | 0.038406 | 0.0 | 6.90 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 2.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.04467 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518695 -508.0374 -508.0374 15.112936 223.65841 -16.479495 -161.84011 -508.0374 0 518700 -508.03749 -508.03749 -80.739381 -73.370317 -57.457587 -111.39024 -508.03749 0 518800 -508.03754 -508.03754 0.10416874 -0.16929353 0.82684221 -0.34504247 -508.03754 0 518900 -508.03754 -508.03754 -0.49727535 -0.365259 -0.64966491 -0.47690214 -508.03754 0 519000 -508.03754 -508.03754 0.04067437 -0.0046613251 0.049942422 0.076742014 -508.03754 0 519100 -508.03754 -508.03754 0.00015269486 0.0002959822 0.00033822845 -0.00017612607 -508.03754 0 519200 -508.03754 -508.03754 3.3190747e-07 4.0118748e-07 8.6112184e-07 -2.6658692e-07 -508.03754 0 519300 -508.03754 -508.03754 -2.8513505e-08 -4.0066176e-08 -1.6460951e-08 -2.9013387e-08 -508.03754 0 519387 -508.03754 -508.03754 -6.1558924e-09 -7.028281e-09 -5.8744265e-09 -5.5649697e-09 -508.03754 0 Loop time of 0.71331 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037400784 -508.037541982 -508.037541982 Force two-norm initial, final = 0.222597 1.02412e-11 Force max component initial, final = 0.176563 5.54764e-12 Final line search alpha, max atom move = 1 5.54764e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62408 | 0.62408 | 0.62408 | 0.0 | 87.49 Neigh | 0.0092428 | 0.0092428 | 0.0092428 | 0.0 | 1.30 Comm | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.71 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.10 Other | | 0.05985 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519387 -508.04361 -508.04361 26.994805 33.489305 0.46922472 47.025884 -508.04361 0 519400 -508.04363 -508.04363 5.3240314 6.0826256 6.1873162 3.7021525 -508.04363 0 519500 -508.04364 -508.04364 -0.34378713 -1.1697502 -0.10822663 0.24661542 -508.04364 0 519600 -508.04364 -508.04364 0.1268122 0.77554426 -0.24678474 -0.14832292 -508.04364 0 519700 -508.04364 -508.04364 0.060232874 -0.16905075 -0.0064624696 0.35621184 -508.04364 0 519800 -508.04364 -508.04364 -0.027031593 -0.060695215 -0.032183 0.011783435 -508.04364 0 519900 -508.04364 -508.04364 -0.0010571726 -0.00063082919 -0.0018967493 -0.00064393916 -508.04364 0 520000 -508.04364 -508.04364 5.4355553e-09 -1.1601995e-07 6.1577088e-08 7.0749525e-08 -508.04364 0 520100 -508.04364 -508.04364 -4.6196708e-10 -1.1502732e-09 -2.4267201e-09 2.191092e-09 -508.04364 0 520200 -508.04364 -508.04364 -9.6096908e-10 3.820156e-09 -2.7360951e-09 -3.9669682e-09 -508.04364 0 520201 -508.04364 -508.04364 1.4485108e-09 1.1092792e-09 1.3707891e-09 1.865464e-09 -508.04364 0 Loop time of 0.79847 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043607412 -508.043640466 -508.043640466 Force two-norm initial, final = 0.0509457 2.85083e-12 Force max component initial, final = 0.0371228 1.47263e-12 Final line search alpha, max atom move = 1 1.47263e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70188 | 0.70188 | 0.70188 | 0.0 | 87.90 Neigh | 0.0062876 | 0.0062876 | 0.0062876 | 0.0 | 0.79 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.68 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.03 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.06786 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520201 -508.03124 -508.03124 52.048168 -135.87792 21.523902 270.49853 -508.03124 0 520300 -508.03159 -508.03159 -0.73879475 -0.69703458 1.5348075 -3.0541571 -508.03159 0 520400 -508.0316 -508.0316 0.70106711 -0.74051035 -0.51432104 3.3580327 -508.0316 0 520500 -508.0316 -508.0316 -0.10344623 -0.13878503 0.27235606 -0.44390974 -508.0316 0 520600 -508.0316 -508.0316 0.0027019203 -0.024701089 0.0082393161 0.024567534 -508.0316 0 520700 -508.0316 -508.0316 2.3428315e-05 4.2554901e-05 1.9903891e-08 2.771014e-05 -508.0316 0 520800 -508.0316 -508.0316 1.598275e-07 -4.4045243e-08 1.385999e-07 3.8492783e-07 -508.0316 0 520900 -508.0316 -508.0316 -1.1418935e-08 -2.9654849e-08 -2.0138907e-08 1.5536951e-08 -508.0316 0 521000 -508.0316 -508.0316 4.2275257e-09 4.9031574e-09 9.4289116e-09 -1.649492e-09 -508.0316 0 521080 -508.0316 -508.0316 6.6611316e-10 2.8374123e-10 2.1575658e-09 -4.4296753e-10 -508.0316 0 Loop time of 0.855848 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031242867 -508.031595411 -508.031595411 Force two-norm initial, final = 0.250988 2.25e-12 Force max component initial, final = 0.21354 1.70332e-12 Final line search alpha, max atom move = 1 1.70332e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74921 | 0.74921 | 0.74921 | 0.0 | 87.54 Neigh | 0.011185 | 0.011185 | 0.011185 | 0.0 | 1.31 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 2.71 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.10 Other | | 0.07124 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521080 -508.00101 -508.00101 31.203803 -324.15277 20.288449 397.47573 -508.00101 0 521100 -508.00165 -508.00165 -23.730322 -41.337235 -13.407144 -16.446588 -508.00165 0 521200 -508.00173 -508.00173 -0.14540372 -0.10151894 0.068012646 -0.40270488 -508.00173 0 521300 -508.00173 -508.00173 -0.003781998 -0.019859378 -0.012970454 0.021483838 -508.00173 0 521400 -508.00173 -508.00173 -0.00016810083 0.0029449626 0.00154787 -0.0049971351 -508.00173 0 521415 -508.00173 -508.00173 0.00074810186 0.0014540524 0.00090655125 -0.00011629809 -508.00173 0 Loop time of 0.352063 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001011402 -508.001726587 -508.001726587 Force two-norm initial, final = 0.419546 1.41244e-06 Force max component initial, final = 0.313803 1.14823e-06 Final line search alpha, max atom move = 1 1.14823e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28993 | 0.28993 | 0.28993 | 0.0 | 82.35 Neigh | 0.023146 | 0.023146 | 0.023146 | 0.0 | 6.57 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.96 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.10 Other | | 0.02813 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521415 -507.9537 -507.9537 -40.06234 -509.86695 -11.095708 400.77563 -507.9537 0 521500 -507.95442 -507.95442 -10.01892 -13.258998 -8.2012147 -8.5965468 -507.95442 0 521600 -507.95443 -507.95443 0.094243332 0.026681324 0.029702565 0.22634611 -507.95443 0 521700 -507.95443 -507.95443 2.0223849e-05 8.7107426e-05 -0.00017138864 0.00014495276 -507.95443 0 521800 -507.95443 -507.95443 -9.5470513e-06 -1.0194852e-05 -8.7177364e-06 -9.7285652e-06 -507.95443 0 521845 -507.95443 -507.95443 1.6247856e-07 9.3704247e-07 -2.7538579e-07 -1.74221e-07 -507.95443 0 Loop time of 0.424574 on 1 procs for 430 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 = -507.953699432 -507.954430281 -507.954430281 Force two-norm initial, final = 0.524227 7.85785e-10 Force max component initial, final = 0.402566 7.40031e-10 Final line search alpha, max atom move = 1 7.40031e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35353 | 0.35353 | 0.35353 | 0.0 | 83.27 Neigh | 0.024858 | 0.024858 | 0.024858 | 0.0 | 5.85 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 2.90 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.09 Other | | 0.0334 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521845 -507.88955 -507.88955 -117.17753 -655.74904 -50.343071 354.55951 -507.88955 0 521900 -507.89015 -507.89015 -10.429176 9.2351502 -16.60356 -23.919118 -507.89015 0 522000 -507.89015 -507.89015 0.24226894 0.8987975 -0.28832333 0.11633264 -507.89015 0 522100 -507.89015 -507.89015 -0.065535927 -0.012684887 -0.19344248 0.0095195855 -507.89015 0 522200 -507.89015 -507.89015 -0.1825891 -0.20559468 -0.16304048 -0.17913213 -507.89015 0 522300 -507.89015 -507.89015 -0.0001392971 -8.9746217e-05 -0.0004075481 7.9403022e-05 -507.89015 0 522400 -507.89015 -507.89015 5.6624299e-07 6.2727734e-07 8.1251785e-07 2.5893377e-07 -507.89015 0 522453 -507.89015 -507.89015 5.9354837e-09 2.6923169e-09 6.8775345e-09 8.2365997e-09 -507.89015 0 Loop time of 0.597084 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.889547447 -507.890152708 -507.890152708 Force two-norm initial, final = 0.598748 1.12035e-11 Force max component initial, final = 0.517763 6.50214e-12 Final line search alpha, max atom move = 1 6.50214e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50985 | 0.50985 | 0.50985 | 0.0 | 85.39 Neigh | 0.019876 | 0.019876 | 0.019876 | 0.0 | 3.33 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.04967 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522453 -507.83263 -507.83263 92.058941 69.736604 -208.86116 415.30137 -507.83263 0 522500 -507.83323 -507.83323 -61.803108 -59.086947 -89.030711 -37.291666 -507.83323 0 522600 -507.83325 -507.83325 0.60583786 1.5931256 -0.79013739 1.0145254 -507.83325 0 522700 -507.83325 -507.83325 -0.34680066 0.6904558 -1.9072953 0.17643752 -507.83325 0 522800 -507.83325 -507.83325 0.025062661 0.060277187 0.0066562196 0.0082545762 -507.83325 0 522900 -507.83325 -507.83325 -0.00032874828 -0.00029073817 -0.00038162689 -0.00031387978 -507.83325 0 523000 -507.83325 -507.83325 -1.0462738e-06 -1.6265594e-06 2.4347021e-06 -3.9469641e-06 -507.83325 0 523083 -507.83325 -507.83325 5.8135794e-08 4.454235e-08 7.5795534e-08 5.4069498e-08 -507.83325 0 Loop time of 0.638121 on 1 procs for 630 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 = -507.832627717 -507.83324937 -507.83324937 Force two-norm initial, final = 0.385644 8.2433e-11 Force max component initial, final = 0.327904 5.98558e-11 Final line search alpha, max atom move = 1 5.98558e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54249 | 0.54249 | 0.54249 | 0.0 | 85.01 Neigh | 0.020812 | 0.020812 | 0.020812 | 0.0 | 3.26 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05521 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523083 -507.74478 -507.74478 -89.262852 -670.51861 -81.979162 484.70922 -507.74478 0 523100 -507.74577 -507.74577 21.52231 14.791632 39.712178 10.063119 -507.74577 0 523200 -507.74589 -507.74589 -4.8974562 -5.9249682 0.40998576 -9.177386 -507.74589 0 523300 -507.7459 -507.7459 2.1445183 2.0309561 3.1081237 1.2944752 -507.7459 0 523400 -507.7459 -507.7459 -0.93251677 -0.80007969 -1.4529266 -0.54454402 -507.7459 0 523500 -507.7459 -507.7459 0.31890467 0.46919142 0.11148535 0.37603724 -507.7459 0 523600 -507.7459 -507.7459 -0.00021766121 -0.00029284142 0.0013091187 -0.0016692609 -507.7459 0 523700 -507.7459 -507.7459 5.6643187e-07 1.777124e-05 -1.8089789e-05 2.0178448e-06 -507.7459 0 523800 -507.7459 -507.7459 1.5401173e-07 7.5838242e-08 2.2472341e-07 1.6147354e-07 -507.7459 0 523900 -507.7459 -507.7459 1.5041613e-08 9.2403833e-09 8.8591724e-09 2.7025283e-08 -507.7459 0 523937 -507.7459 -507.7459 -2.4710878e-10 -3.9629266e-09 1.6537272e-09 1.567873e-09 -507.7459 0 Loop time of 0.867431 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.744777042 -507.745896165 -507.745896165 Force two-norm initial, final = 0.671393 4.62181e-12 Force max component initial, final = 0.529467 3.1302e-12 Final line search alpha, max atom move = 1 3.1302e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72854 | 0.72854 | 0.72854 | 0.0 | 83.99 Neigh | 0.036783 | 0.036783 | 0.036783 | 0.0 | 4.24 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 3.03 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.07475 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523937 -507.6523 -507.6523 14.16805 -574.06556 -63.562077 680.13179 -507.6523 0 524000 -507.65444 -507.65444 -5.8449368 5.4341157 -4.1255093 -18.843417 -507.65444 0 524100 -507.65446 -507.65446 -2.3202388 -1.8923853 -2.9212419 -2.1470894 -507.65446 0 524200 -507.65446 -507.65446 0.0087191839 -0.0024054307 0.010008231 0.018554751 -507.65446 0 524300 -507.65446 -507.65446 1.1771504e-05 -0.00086863733 -0.001460891 0.0023648428 -507.65446 0 524400 -507.65446 -507.65446 -1.0572634e-08 7.1829729e-08 6.5526869e-09 -1.1010032e-07 -507.65446 0 524416 -507.65446 -507.65446 -4.6792434e-08 -1.4707464e-08 -7.1492293e-08 -5.4177546e-08 -507.65446 0 Loop time of 0.490743 on 1 procs for 479 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 = -507.652301797 -507.654464431 -507.654464431 Force two-norm initial, final = 0.730233 7.50554e-11 Force max component initial, final = 0.537073 5.64588e-11 Final line search alpha, max atom move = 1 5.64588e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41577 | 0.41577 | 0.41577 | 0.0 | 84.72 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 3.46 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 3.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04265 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524416 -507.56617 -507.56617 62.987742 -495.90274 -59.051718 743.91768 -507.56617 0 524500 -507.56868 -507.56868 -11.821484 -17.323207 -9.0482455 -9.0930005 -507.56868 0 524600 -507.5687 -507.5687 -0.40204207 0.46156008 -1.2001378 -0.46754851 -507.5687 0 524700 -507.5687 -507.5687 -0.062872 -0.074413373 -0.039960933 -0.074241694 -507.5687 0 524800 -507.5687 -507.5687 0.00041500431 0.000436335 0.00044620444 0.00036247349 -507.5687 0 524900 -507.5687 -507.5687 4.9687389e-07 1.0676503e-06 2.2501256e-07 1.9795879e-07 -507.5687 0 524998 -507.5687 -507.5687 4.6512899e-09 1.8776406e-09 4.7180211e-09 7.3582079e-09 -507.5687 0 Loop time of 0.63238 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.566169704 -507.568702029 -507.568702029 Force two-norm initial, final = 0.737324 7.60191e-12 Force max component initial, final = 0.587528 5.8107e-12 Final line search alpha, max atom move = 1 5.8107e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52238 | 0.52238 | 0.52238 | 0.0 | 82.61 Neigh | 0.035489 | 0.035489 | 0.035489 | 0.0 | 5.61 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.05447 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524998 -507.49019 -507.49019 51.091213 -431.89998 -61.245489 646.41911 -507.49019 0 525000 -507.49034 -507.49034 284.24422 395.46592 240.25555 217.01119 -507.49034 0 525100 -507.49209 -507.49209 -1.1225667 -1.1584915 -1.3075188 -0.9016898 -507.49209 0 525200 -507.49209 -507.49209 -1.1790312 -1.6525009 -1.1452361 -0.73935663 -507.49209 0 525300 -507.49209 -507.49209 0.14041236 0.28176616 -0.039814475 0.17928538 -507.49209 0 525400 -507.49209 -507.49209 0.21249209 0.15852096 0.18618126 0.29277403 -507.49209 0 525500 -507.49209 -507.49209 0.021601889 0.033827137 0.018574421 0.012404108 -507.49209 0 525600 -507.49209 -507.49209 0.0026831689 0.00091380937 0.0039998258 0.0031358715 -507.49209 0 525700 -507.49209 -507.49209 0.0041145758 0.0074867784 0.00016519703 0.0046917519 -507.49209 0 525800 -507.49209 -507.49209 3.8487676e-07 -7.5912296e-07 6.7475613e-07 1.2389971e-06 -507.49209 0 525900 -507.49209 -507.49209 1.0404838e-08 6.7232191e-09 1.4761738e-08 9.7295573e-09 -507.49209 0 525969 -507.49209 -507.49209 -1.6232034e-09 -1.451023e-09 2.4377302e-09 -5.8563174e-09 -507.49209 0 Loop time of 0.960357 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.490188298 -507.492093293 -507.492093293 Force two-norm initial, final = 0.641638 5.38929e-12 Force max component initial, final = 0.510628 4.62571e-12 Final line search alpha, max atom move = 1 4.62571e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82629 | 0.82629 | 0.82629 | 0.0 | 86.04 Neigh | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.19 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 2.93 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.11 Other | | 0.0836 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525969 -507.42594 -507.42594 68.89896 -285.99779 -50.395489 543.09016 -507.42594 0 526000 -507.42717 -507.42717 8.4750427 10.880564 10.852212 3.6923513 -507.42717 0 526100 -507.42725 -507.42725 -4.6568237 -6.7391076 -3.1794571 -4.0519064 -507.42725 0 526200 -507.42726 -507.42726 0.043476935 0.039194473 -0.0069926989 0.09822903 -507.42726 0 526300 -507.42726 -507.42726 0.0031190461 0.0015837954 0.005291899 0.0024814438 -507.42726 0 526400 -507.42726 -507.42726 -7.031056e-06 -6.8625283e-06 -7.1836458e-06 -7.0469938e-06 -507.42726 0 526500 -507.42726 -507.42726 -7.4768272e-09 -7.9894413e-09 -2.5583289e-09 -1.1882711e-08 -507.42726 0 526527 -507.42726 -507.42726 1.7924818e-09 5.0391194e-09 -2.8393226e-09 3.1776484e-09 -507.42726 0 Loop time of 0.556969 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425936812 -507.427256444 -507.427256444 Force two-norm initial, final = 0.508879 6.24647e-12 Force max component initial, final = 0.429083 3.9823e-12 Final line search alpha, max atom move = 1 3.9823e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47485 | 0.47485 | 0.47485 | 0.0 | 85.26 Neigh | 0.017924 | 0.017924 | 0.017924 | 0.0 | 3.22 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 2.91 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.04728 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526527 -507.37646 -507.37646 93.13073 -115.07603 -36.464267 430.93249 -507.37646 0 526600 -507.37725 -507.37725 -48.147782 -63.856992 -20.93444 -59.651913 -507.37725 0 526700 -507.37726 -507.37726 0.46946807 -0.52385545 0.54814819 1.3841115 -507.37726 0 526800 -507.37726 -507.37726 -1.690856 -2.515961 -1.9721678 -0.58443918 -507.37726 0 526900 -507.37726 -507.37726 -0.087051054 -0.25102818 0.05691174 -0.067036726 -507.37726 0 527000 -507.37726 -507.37726 0.0045588551 0.026331935 -0.025586734 0.012931364 -507.37726 0 527100 -507.37726 -507.37726 3.876483e-06 -1.3539613e-05 1.5129206e-05 1.0039856e-05 -507.37726 0 527200 -507.37726 -507.37726 6.4983995e-09 -7.8730798e-09 5.7952218e-09 2.1573057e-08 -507.37726 0 527300 -507.37726 -507.37726 -3.0198034e-08 -3.6766816e-08 -1.8915773e-08 -3.4911513e-08 -507.37726 0 527332 -507.37726 -507.37726 9.7831155e-09 8.3070304e-09 -1.7771186e-09 2.2819435e-08 -507.37726 0 Loop time of 0.844934 on 1 procs for 805 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 = -507.376462484 -507.377264979 -507.377264979 Force two-norm initial, final = 0.371819 1.94496e-11 Force max component initial, final = 0.340531 1.80325e-11 Final line search alpha, max atom move = 1 1.80325e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72835 | 0.72835 | 0.72835 | 0.0 | 86.20 Neigh | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.05 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 2.89 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Other | | 0.07369 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527332 -507.3438 -507.3438 97.372823 6.5692814 -20.019877 305.56906 -507.3438 0 527400 -507.34417 -507.34417 -0.028899406 0.99631012 0.052570278 -1.1355786 -507.34417 0 527500 -507.34417 -507.34417 1.3270047 1.0706015 1.5939976 1.3164149 -507.34417 0 527600 -507.34417 -507.34417 0.13443027 1.3668837 -0.26340586 -0.70018701 -507.34417 0 527700 -507.34417 -507.34417 0.96481779 -0.40663202 0.51061738 2.790468 -507.34417 0 527800 -507.34417 -507.34417 0.010974265 0.020628937 0.0056208794 0.006672978 -507.34417 0 527900 -507.34417 -507.34417 2.9834777e-05 0.00028642237 -0.00022244281 2.552477e-05 -507.34417 0 528000 -507.34417 -507.34417 -4.1262492e-09 3.3307102e-08 3.2886307e-07 -3.7454892e-07 -507.34417 0 528100 -507.34417 -507.34417 -3.6908213e-08 -8.4190598e-08 -1.2869298e-07 1.0215894e-07 -507.34417 0 528166 -507.34417 -507.34417 1.1748627e-08 1.0405424e-08 1.0918459e-08 1.3921996e-08 -507.34417 0 Loop time of 0.843011 on 1 procs for 834 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 = -507.343798456 -507.344168371 -507.344168371 Force two-norm initial, final = 0.25345 1.84418e-11 Force max component initial, final = 0.241508 1.10036e-11 Final line search alpha, max atom move = 1 1.10036e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7369 | 0.7369 | 0.7369 | 0.0 | 87.41 Neigh | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 0.99 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.83 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.0729 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528166 -507.32789 -507.32789 59.975324 29.302302 -4.7469384 155.37061 -507.32789 0 528200 -507.32796 -507.32796 -1.2556117 -3.210104 1.6380153 -2.1947463 -507.32796 0 528300 -507.32796 -507.32796 0.65801109 3.2448952 0.72734046 -1.9982024 -507.32796 0 528400 -507.32797 -507.32797 -0.36665962 0.90264633 1.2773989 -3.2800241 -507.32797 0 528500 -507.32797 -507.32797 0.44633239 0.8082785 -0.17959917 0.71031785 -507.32797 0 528600 -507.32797 -507.32797 0.12484092 0.20012182 0.080825661 0.093575281 -507.32797 0 528700 -507.32797 -507.32797 0.00065197042 0.0010244349 0.00037671082 0.0005547655 -507.32797 0 528800 -507.32797 -507.32797 4.1476935e-07 6.3109866e-06 -3.7123466e-06 -1.3543319e-06 -507.32797 0 528886 -507.32797 -507.32797 -2.0417789e-09 9.0290934e-10 -8.9314957e-09 1.9032496e-09 -507.32797 0 Loop time of 0.686559 on 1 procs for 720 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 = -507.327890476 -507.327965286 -507.327965286 Force two-norm initial, final = 0.128587 9.85391e-12 Force max component initial, final = 0.122815 7.0606e-12 Final line search alpha, max atom move = 1 7.0606e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59879 | 0.59879 | 0.59879 | 0.0 | 87.22 Neigh | 0.0099053 | 0.0099053 | 0.0099053 | 0.0 | 1.44 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.79 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.05788 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528886 -507.32845 -507.32845 15.994741 43.537309 6.9764165 -2.5295026 -507.32845 0 528900 -507.32847 -507.32847 -2.2575988 -2.2774839 -2.6657879 -1.8295246 -507.32847 0 529000 -507.32847 -507.32847 -0.12096654 -0.10832467 -0.055946444 -0.19862852 -507.32847 0 529100 -507.32847 -507.32847 0.035448522 -0.0055060588 0.055067716 0.056783909 -507.32847 0 529200 -507.32847 -507.32847 0.010029751 0.0085280179 0.006354591 0.015206645 -507.32847 0 529300 -507.32847 -507.32847 -4.8288542e-08 -3.3877769e-05 -2.8603101e-05 6.2336004e-05 -507.32847 0 529400 -507.32847 -507.32847 -5.6694369e-10 2.1436904e-09 7.6997517e-10 -4.6144967e-09 -507.32847 0 529432 -507.32847 -507.32847 -1.0423057e-08 -5.5820523e-09 4.5021588e-09 -3.0189279e-08 -507.32847 0 Loop time of 0.583759 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.328447966 -507.328473746 -507.328473746 Force two-norm initial, final = 0.042736 2.46434e-11 Force max component initial, final = 0.0344174 2.38655e-11 Final line search alpha, max atom move = 1 2.38655e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51178 | 0.51178 | 0.51178 | 0.0 | 87.67 Neigh | 0.0031731 | 0.0031731 | 0.0031731 | 0.0 | 0.54 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 2.81 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.05171 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529432 -507.34711 -507.34711 -32.24852 57.130565 14.807113 -168.68324 -507.34711 0 529500 -507.34736 -507.34736 4.8311537 22.592482 -4.900962 -3.1980587 -507.34736 0 529600 -507.34736 -507.34736 -0.34918082 -1.706221 -0.36691121 1.0255898 -507.34736 0 529700 -507.34737 -507.34737 -0.24735813 -0.23305216 -0.82584013 0.3168179 -507.34737 0 529800 -507.34737 -507.34737 -0.11894887 -0.031790303 -0.21124332 -0.11381297 -507.34737 0 529900 -507.34737 -507.34737 7.8361603e-05 -1.6506072e-05 1.080822e-05 0.00024078266 -507.34737 0 530000 -507.34737 -507.34737 6.1475775e-07 8.4417247e-08 4.6878512e-07 1.2910709e-06 -507.34737 0 530100 -507.34737 -507.34737 -7.6772951e-09 -1.571507e-08 -9.5912616e-09 2.2744468e-09 -507.34737 0 530109 -507.34737 -507.34737 -1.0458873e-09 -9.2814987e-09 -4.5137353e-09 1.0657572e-08 -507.34737 0 Loop time of 0.71189 on 1 procs for 677 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 = -507.347114018 -507.347365187 -507.347365187 Force two-norm initial, final = 0.156983 1.19831e-11 Force max component initial, final = 0.133348 8.42489e-12 Final line search alpha, max atom move = 1 8.42489e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60872 | 0.60872 | 0.60872 | 0.0 | 85.51 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 2.81 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 2.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.10 Other | | 0.06155 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530109 -507.38512 -507.38512 -40.333712 162.76327 22.690809 -306.45521 -507.38512 0 530200 -507.38577 -507.38577 8.1828497 7.6845932 9.2033566 7.6605991 -507.38577 0 530300 -507.38578 -507.38578 -0.15941452 -1.8522011 -1.1381818 2.5121393 -507.38578 0 530400 -507.38578 -507.38578 0.75567464 -0.63591772 0.24625252 2.6566891 -507.38578 0 530500 -507.38578 -507.38578 0.012993336 0.098472358 0.34117573 -0.40066808 -507.38578 0 530600 -507.38578 -507.38578 0.00053700121 0.0018285091 -0.0050854896 0.0048679842 -507.38578 0 530700 -507.38578 -507.38578 0.0073015944 0.0082061759 0.0074982576 0.0062003498 -507.38578 0 530800 -507.38578 -507.38578 6.2018194e-06 -0.00010953408 4.0155895e-05 8.7983642e-05 -507.38578 0 530900 -507.38578 -507.38578 -8.3009318e-08 3.7143167e-07 4.7313023e-07 -1.0935899e-06 -507.38578 0 531000 -507.38578 -507.38578 4.0923545e-08 4.18741e-08 5.838456e-08 2.2511976e-08 -507.38578 0 531058 -507.38578 -507.38578 1.3931099e-09 1.8226444e-09 1.5008144e-09 8.5587075e-10 -507.38578 0 Loop time of 1.04183 on 1 procs for 949 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 = -507.385116137 -507.385778744 -507.385778744 Force two-norm initial, final = 0.294936 2.97877e-12 Force max component initial, final = 0.242237 1.44046e-12 Final line search alpha, max atom move = 1 1.44046e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87961 | 0.87961 | 0.87961 | 0.0 | 84.43 Neigh | 0.04071 | 0.04071 | 0.04071 | 0.0 | 3.91 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 2.95 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.09 Other | | 0.08964 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531058 -507.44141 -507.44141 -20.654793 320.66512 32.402135 -415.03163 -507.44141 0 531100 -507.44252 -507.44252 -16.493629 44.387914 -15.634625 -78.234176 -507.44252 0 531200 -507.44256 -507.44256 1.6056863 2.0514034 1.85848 0.90717552 -507.44256 0 531300 -507.44257 -507.44257 -0.0043258013 0.0015694294 0.090045431 -0.10459226 -507.44257 0 531400 -507.44257 -507.44257 -0.010679492 -0.0091990995 -0.013266012 -0.0095733646 -507.44257 0 531500 -507.44257 -507.44257 -4.6468588e-06 -6.4377122e-06 -2.7398588e-06 -4.7630053e-06 -507.44257 0 531513 -507.44257 -507.44257 2.1290057e-07 1.3650522e-06 8.9971338e-08 -8.1632183e-07 -507.44257 0 Loop time of 0.513747 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.441412491 -507.442565984 -507.442565984 Force two-norm initial, final = 0.437873 1.49024e-09 Force max component initial, final = 0.328012 1.07857e-09 Final line search alpha, max atom move = 1 1.07857e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42819 | 0.42819 | 0.42819 | 0.0 | 83.35 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 4.96 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.03 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04395 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531513 -507.51354 -507.51354 -3.7699324 461.03793 42.793971 -515.1417 -507.51354 0 531600 -507.51525 -507.51525 -11.31391 2.0387361 -4.7456892 -31.234777 -507.51525 0 531700 -507.51525 -507.51525 1.3094311 2.3691799 1.4631581 0.095955178 -507.51525 0 531800 -507.51525 -507.51525 -0.15129248 -0.39347154 -0.053163983 -0.0072419075 -507.51525 0 531900 -507.51525 -507.51525 -0.00015038523 0.00043962364 9.2608872e-05 -0.00098338821 -507.51525 0 532000 -507.51525 -507.51525 1.0577174e-07 2.3194706e-07 8.8187861e-08 -2.8196909e-09 -507.51525 0 532100 -507.51525 -507.51525 -4.8383766e-08 3.9228918e-08 -3.1719796e-07 1.3281774e-07 -507.51525 0 532200 -507.51525 -507.51525 3.2062211e-08 3.8140463e-08 2.8714183e-08 2.9331988e-08 -507.51525 0 532204 -507.51525 -507.51525 4.2569228e-09 1.984358e-09 1.5996096e-09 9.1868007e-09 -507.51525 0 Loop time of 0.703089 on 1 procs for 691 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 = -507.513541158 -507.515254742 -507.515254742 Force two-norm initial, final = 0.572188 8.41079e-12 Force max component initial, final = 0.407062 7.25988e-12 Final line search alpha, max atom move = 1 7.25988e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60382 | 0.60382 | 0.60382 | 0.0 | 85.88 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.74 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.0591 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532204 -507.59919 -507.59919 -28.183573 512.94911 40.376601 -637.87643 -507.59919 0 532300 -507.6016 -507.6016 -88.693819 -17.594458 -135.947 -112.54 -507.6016 0 532400 -507.60161 -507.60161 -0.11493508 -0.25547522 0.057051335 -0.14638137 -507.60161 0 532500 -507.60162 -507.60162 -0.6566635 -1.0313878 0.19949252 -1.1380952 -507.60162 0 532600 -507.60162 -507.60162 -0.028880437 -0.032191785 -0.029577045 -0.024872482 -507.60162 0 532700 -507.60162 -507.60162 -0.00076975436 -0.00083833976 -0.00063417424 -0.00083674908 -507.60162 0 532800 -507.60162 -507.60162 -1.0518716e-07 1.6625793e-06 -7.7690026e-07 -1.2012405e-06 -507.60162 0 532850 -507.60162 -507.60162 2.6590999e-07 2.7208496e-07 1.6734718e-07 3.5829783e-07 -507.60162 0 Loop time of 0.696165 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.599191302 -507.60161525 -507.60161525 Force two-norm initial, final = 0.676199 3.88265e-10 Force max component initial, final = 0.503953 2.83099e-10 Final line search alpha, max atom move = 1 2.83099e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58547 | 0.58547 | 0.58547 | 0.0 | 84.10 Neigh | 0.031204 | 0.031204 | 0.031204 | 0.0 | 4.48 Comm | 0.020403 | 0.020403 | 0.020403 | 0.0 | 2.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.05827 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532850 -507.69608 -507.69608 -29.362349 552.73547 39.424707 -680.24722 -507.69608 0 532900 -507.69824 -507.69824 36.607675 12.797046 111.34824 -14.32226 -507.69824 0 533000 -507.69838 -507.69838 29.118708 54.336285 29.27754 3.7422981 -507.69838 0 533100 -507.6984 -507.6984 -13.596827 -13.486411 -16.426458 -10.877611 -507.6984 0 533200 -507.6984 -507.6984 0.23669795 -0.59696475 -1.4717804 2.778839 -507.6984 0 533300 -507.6984 -507.6984 -0.0026979948 -0.0070040934 -0.010305933 0.0092160416 -507.6984 0 533400 -507.6984 -507.6984 0.00027373103 0.0003603607 0.00071199559 -0.00025116319 -507.6984 0 533500 -507.6984 -507.6984 2.0997043e-06 -1.7272959e-05 1.4042629e-05 9.529443e-06 -507.6984 0 533600 -507.6984 -507.6984 -5.1561459e-07 -6.7827327e-07 -3.8483474e-07 -4.8373576e-07 -507.6984 0 533700 -507.6984 -507.6984 3.9869185e-08 5.3916624e-08 5.4695937e-08 1.0994992e-08 -507.6984 0 533800 -507.6984 -507.6984 2.1622458e-09 1.1423077e-09 3.6344747e-09 1.7099551e-09 -507.6984 0 533801 -507.6984 -507.6984 -7.8885243e-09 -9.6652049e-09 -5.7225319e-09 -8.277836e-09 -507.6984 0 Loop time of 1.1285 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.696076522 -507.698404371 -507.698404371 Force two-norm initial, final = 0.719421 1.22811e-11 Force max component initial, final = 0.537308 7.63125e-12 Final line search alpha, max atom move = 1 7.63125e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8693 | 0.8693 | 0.8693 | 0.0 | 77.03 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 11.91 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 3.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.09 Other | | 0.08682 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 258 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 : 533801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533801 -507.79454 -507.79454 60.177376 652.87737 62.27091 -534.61616 -507.79454 0 533900 -507.79583 -507.79583 9.4450898 5.4397429 16.512451 6.3830753 -507.79583 0 534000 -507.79583 -507.79583 -2.0740799 -1.9293949 -3.4530105 -0.83983442 -507.79583 0 534100 -507.79583 -507.79583 0.00023780598 0.30030775 0.27779577 -0.5773901 -507.79583 0 534200 -507.79583 -507.79583 -0.078164584 -0.14445052 -0.094508156 0.0044649295 -507.79583 0 534300 -507.79583 -507.79583 -0.00038187724 -6.4392526e-05 -0.0008621347 -0.00021910451 -507.79583 0 534400 -507.79583 -507.79583 -2.6263499e-05 -9.9450378e-05 -0.00012142834 0.00014208823 -507.79583 0 534500 -507.79583 -507.79583 -3.0385443e-06 -3.9498199e-05 2.8082346e-05 2.3002199e-06 -507.79583 0 534504 -507.79583 -507.79583 -6.5649215e-06 1.5064442e-06 1.8218029e-05 -3.9419237e-05 -507.79583 0 Loop time of 0.74047 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.794544013 -507.79583453 -507.79583453 Force two-norm initial, final = 0.683322 3.53281e-08 Force max component initial, final = 0.515593 3.11364e-08 Final line search alpha, max atom move = 1 3.11364e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62889 | 0.62889 | 0.62889 | 0.0 | 84.93 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 3.68 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 2.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06208 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534504 -507.88388 -507.88388 80.964886 629.50113 67.676503 -454.28297 -507.88388 0 534600 -507.88481 -507.88481 0.3618337 -1.6358544 1.6961353 1.0252202 -507.88481 0 534700 -507.88481 -507.88481 -0.03270143 0.23177875 -0.47462887 0.14474583 -507.88481 0 534800 -507.88481 -507.88481 -0.62835187 -0.91562496 -0.60044615 -0.36898449 -507.88481 0 534900 -507.88481 -507.88481 0.055838722 0.23805782 0.09980775 -0.1703494 -507.88481 0 535000 -507.88481 -507.88481 5.8560188e-06 5.6656649e-05 -3.9114424e-05 2.5830432e-08 -507.88481 0 535100 -507.88481 -507.88481 1.5499442e-07 -1.9306524e-06 -5.8353816e-07 2.9791738e-06 -507.88481 0 535192 -507.88481 -507.88481 -4.5929661e-09 -2.6800726e-09 -2.7067684e-09 -8.3920572e-09 -507.88481 0 Loop time of 0.731227 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.883878907 -507.884812071 -507.884812071 Force two-norm initial, final = 0.626834 9.75028e-12 Force max component initial, final = 0.497098 6.62826e-12 Final line search alpha, max atom move = 1 6.62826e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61587 | 0.61587 | 0.61587 | 0.0 | 84.22 Neigh | 0.032667 | 0.032667 | 0.032667 | 0.0 | 4.47 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 2.94 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.06038 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535192 -507.96009 -507.96009 32.455618 492.20951 71.745432 -466.58809 -507.96009 0 535200 -507.96077 -507.96077 -20.562277 -11.205864 14.159643 -64.64061 -507.96077 0 535300 -507.96106 -507.96106 -10.60433 -10.807226 -13.577533 -7.4282308 -507.96106 0 535400 -507.96108 -507.96108 11.645951 39.353268 -0.65814345 -3.7572723 -507.96108 0 535500 -507.96108 -507.96108 0.78050829 -1.271397 2.3495675 1.2633544 -507.96108 0 535600 -507.96108 -507.96108 0.055758772 -0.085128313 0.24010971 0.012294916 -507.96108 0 535700 -507.96108 -507.96108 0.00074908712 0.011337911 -0.0087605958 -0.0003300536 -507.96108 0 535800 -507.96108 -507.96108 0.00016414708 -0.0026830756 -0.0018000158 0.0049755327 -507.96108 0 535900 -507.96108 -507.96108 -0.0002412363 0.0012994741 0.0027505689 -0.0047737519 -507.96108 0 536000 -507.96108 -507.96108 -1.1906493e-07 -2.6651e-07 3.697177e-08 -1.2765657e-07 -507.96108 0 536100 -507.96108 -507.96108 3.2859316e-09 2.0082022e-08 1.456188e-08 -2.4786107e-08 -507.96108 0 536148 -507.96108 -507.96108 -2.0894652e-09 6.223454e-09 -7.0376581e-09 -5.4541913e-09 -507.96108 0 Loop time of 1.02755 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.960092764 -507.961083855 -507.961083855 Force two-norm initial, final = 0.55221 9.0594e-12 Force max component initial, final = 0.388669 5.5571e-12 Final line search alpha, max atom move = 1 5.5571e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86857 | 0.86857 | 0.86857 | 0.0 | 84.53 Neigh | 0.043297 | 0.043297 | 0.043297 | 0.0 | 4.21 Comm | 0.029927 | 0.029927 | 0.029927 | 0.0 | 2.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.09 Other | | 0.0846 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536148 -508.02199 -508.02199 -31.344323 300.79959 87.07299 -481.90555 -508.02199 0 536200 -508.02296 -508.02296 -5.8208113 -17.198002 -12.235478 11.971047 -508.02296 0 536300 -508.02301 -508.02301 -0.42288614 -0.81222502 1.2671132 -1.7235466 -508.02301 0 536400 -508.02301 -508.02301 -0.037777994 0.12530625 -0.59105944 0.35241921 -508.02301 0 536500 -508.02301 -508.02301 -0.034137111 -0.11330692 -0.055967434 0.06686302 -508.02301 0 536600 -508.02301 -508.02301 -0.00060481011 -0.00070213376 -0.00062788874 -0.00048440782 -508.02301 0 536700 -508.02301 -508.02301 -2.3166853e-07 -6.675672e-07 8.0889008e-08 -1.0832741e-07 -508.02301 0 536800 -508.02301 -508.02301 -3.7746631e-08 -1.0708215e-07 -1.7642413e-08 1.1484675e-08 -508.02301 0 536842 -508.02301 -508.02301 3.4366357e-09 4.2226974e-09 3.9466971e-09 2.1405127e-09 -508.02301 0 Loop time of 0.736814 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.02198528 -508.023010878 -508.023010878 Force two-norm initial, final = 0.470087 5.21184e-12 Force max component initial, final = 0.380508 3.3334e-12 Final line search alpha, max atom move = 1 3.3334e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 83.76 Neigh | 0.038134 | 0.038134 | 0.038134 | 0.0 | 5.18 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 2.92 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.05921 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536842 -508.06847 -508.06847 -63.542445 99.677959 108.58386 -398.88916 -508.06847 0 536900 -508.0691 -508.0691 8.7114336 12.029512 11.317524 2.7872643 -508.0691 0 537000 -508.06914 -508.06914 0.65421296 -0.57199533 -1.1748195 3.7094537 -508.06914 0 537100 -508.06914 -508.06914 0.15278444 -0.59606713 -0.59103533 1.6454558 -508.06914 0 537200 -508.06914 -508.06914 0.11958725 0.5682401 -0.30967108 0.10019272 -508.06914 0 537300 -508.06914 -508.06914 0.010916743 0.013468776 -0.017250049 0.036531501 -508.06914 0 537400 -508.06914 -508.06914 0.00016239502 0.00011054723 0.00015888658 0.00021775124 -508.06914 0 537500 -508.06914 -508.06914 4.1748131e-05 4.8148199e-05 2.9960764e-05 4.713543e-05 -508.06914 0 537600 -508.06914 -508.06914 -4.238483e-08 -3.1698748e-08 -3.3259703e-08 -6.2196041e-08 -508.06914 0 537700 -508.06914 -508.06914 2.9234986e-09 8.7084734e-09 -7.714092e-10 8.334315e-10 -508.06914 0 537718 -508.06914 -508.06914 -1.9188029e-08 -5.4692073e-08 -1.620306e-09 -1.2517085e-09 -508.06914 0 Loop time of 1.00173 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068465168 -508.069144837 -508.069144837 Force two-norm initial, final = 0.350231 4.36744e-11 Force max component initial, final = 0.314927 4.31733e-11 Final line search alpha, max atom move = 1 4.31733e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81051 | 0.81051 | 0.81051 | 0.0 | 80.91 Neigh | 0.078617 | 0.078617 | 0.078617 | 0.0 | 7.85 Comm | 0.030917 | 0.030917 | 0.030917 | 0.0 | 3.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.09 Other | | 0.08057 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 152 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 : 537718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537718 -508.09721 -508.09721 -56.973224 -92.063691 125.14916 -204.00514 -508.09721 0 537800 -508.09739 -508.09739 1.2835686 4.5140166 0.70489139 -1.3682023 -508.09739 0 537900 -508.0974 -508.0974 0.91343487 -0.34420515 1.7185407 1.365969 -508.0974 0 538000 -508.0974 -508.0974 0.30483351 0.4581505 0.080354634 0.37599539 -508.0974 0 538100 -508.0974 -508.0974 -0.0068760401 -0.01042682 -0.0099948439 -0.00020645672 -508.0974 0 538200 -508.0974 -508.0974 1.0588657e-06 7.3509812e-07 9.8239647e-07 1.4591024e-06 -508.0974 0 538300 -508.0974 -508.0974 1.9544198e-08 -1.0939685e-08 8.608542e-09 6.0963738e-08 -508.0974 0 538342 -508.0974 -508.0974 -1.7105063e-09 1.8573998e-09 -3.7175659e-10 -6.6171623e-09 -508.0974 0 Loop time of 0.655046 on 1 procs for 624 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 = -508.097213504 -508.097395628 -508.097395628 Force two-norm initial, final = 0.208787 9.98841e-12 Force max component initial, final = 0.161048 5.22391e-12 Final line search alpha, max atom move = 1 5.22391e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56792 | 0.56792 | 0.56792 | 0.0 | 86.70 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.01 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05522 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538342 -508.10628 -508.10628 -56.498302 -302.6188 113.95128 19.172614 -508.10628 0 538400 -508.10632 -508.10632 0.23479394 1.0761983 -0.28161216 -0.090204336 -508.10632 0 538500 -508.10632 -508.10632 -0.026249404 -0.027388741 -0.023833094 -0.027526377 -508.10632 0 538600 -508.10632 -508.10632 -0.00017958085 0.0010305532 0.00046048779 -0.0020297835 -508.10632 0 538644 -508.10632 -508.10632 -1.2818519e-05 -0.00011123457 0.00011993985 -4.7160833e-05 -508.10632 0 Loop time of 0.315372 on 1 procs for 302 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 = -508.106282546 -508.106320283 -508.106320283 Force two-norm initial, final = 0.256312 1.38794e-07 Force max component initial, final = 0.238882 9.46679e-08 Final line search alpha, max atom move = 1 9.46679e-08 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27682 | 0.27682 | 0.27682 | 0.0 | 87.77 Neigh | 0.0031273 | 0.0031273 | 0.0031273 | 0.0 | 0.99 Comm | 0.008569 | 0.008569 | 0.008569 | 0.0 | 2.72 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.09 Other | | 0.0265 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538644 -508.09602 -508.09602 -79.605601 -500.04805 77.597656 183.63359 -508.09602 0 538700 -508.09623 -508.09623 -1.4390486 -5.0696043 1.5534766 -0.8010179 -508.09623 0 538800 -508.09623 -508.09623 -0.99746466 -1.0850919 -0.7135084 -1.1937937 -508.09623 0 538900 -508.09623 -508.09623 -0.00071843353 -0.00084446426 -0.00057867358 -0.00073216276 -508.09623 0 539000 -508.09623 -508.09623 -1.609329e-06 -1.5971549e-06 -1.5401304e-06 -1.6907017e-06 -508.09623 0 539100 -508.09623 -508.09623 1.1633996e-08 2.9930645e-08 3.4523976e-08 -2.9552632e-08 -508.09623 0 Loop time of 0.478481 on 1 procs for 456 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 = -508.096023518 -508.096226922 -508.096226922 Force two-norm initial, final = 0.428197 4.73574e-11 Force max component initial, final = 0.394719 2.72486e-11 Final line search alpha, max atom move = 1 2.72486e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41329 | 0.41329 | 0.41329 | 0.0 | 86.38 Neigh | 0.011295 | 0.011295 | 0.011295 | 0.0 | 2.36 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 2.82 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.03984 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539100 -508.06729 -508.06729 -103.34387 -613.43809 48.111523 255.29495 -508.06729 0 539200 -508.06762 -508.06762 1.0196052 0.93370639 1.7598345 0.36527467 -508.06762 0 539300 -508.06762 -508.06762 0.033366102 0.044573756 0.020919236 0.034605314 -508.06762 0 539388 -508.06762 -508.06762 0.0016580078 0.00050440741 0.00091801713 0.003551599 -508.06762 0 Loop time of 0.30246 on 1 procs for 288 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 = -508.067286188 -508.067615299 -508.067615299 Force two-norm initial, final = 0.530444 3.20695e-06 Force max component initial, final = 0.484213 2.80298e-06 Final line search alpha, max atom move = 1 2.80298e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26027 | 0.26027 | 0.26027 | 0.0 | 86.05 Neigh | 0.0086696 | 0.0086696 | 0.0086696 | 0.0 | 2.87 Comm | 0.0085137 | 0.0085137 | 0.0085137 | 0.0 | 2.81 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.09 Other | | 0.02469 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539388 -508.01967 -508.01967 -129.05535 -675.10384 31.635035 256.30276 -508.01967 0 539400 -508.01995 -508.01995 23.402464 4.7276696 36.056437 29.423285 -508.01995 0 539500 -508.01999 -508.01999 -0.15701168 -0.33058319 -0.32674519 0.18629334 -508.01999 0 539600 -508.01999 -508.01999 -0.10388333 -0.11663728 -0.074535449 -0.12047725 -508.01999 0 539700 -508.01999 -508.01999 -0.036386574 -0.086422859 -0.069446631 0.046709769 -508.01999 0 539800 -508.01999 -508.01999 -5.3166818e-06 -0.00035259888 0.0011890078 -0.00085235896 -508.01999 0 539900 -508.01999 -508.01999 3.8043109e-08 4.5647223e-08 -1.4402585e-08 8.2884688e-08 -508.01999 0 539974 -508.01999 -508.01999 -2.5357796e-09 -1.3254775e-09 -9.5289154e-09 3.247054e-09 -508.01999 0 Loop time of 0.621979 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.019665761 -508.019989571 -508.019989571 Force two-norm initial, final = 0.574673 8.64221e-12 Force max component initial, final = 0.532871 7.5202e-12 Final line search alpha, max atom move = 1 7.5202e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54381 | 0.54381 | 0.54381 | 0.0 | 87.43 Neigh | 0.0075259 | 0.0075259 | 0.0075259 | 0.0 | 1.21 Comm | 0.017 | 0.017 | 0.017 | 0.0 | 2.73 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05291 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 18 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 : 539974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539974 -507.9532 -507.9532 -115.82491 -669.68883 36.859229 285.35488 -507.9532 0 540000 -507.95355 -507.95355 -8.0550041 -8.2443732 -9.8633477 -6.0572914 -507.95355 0 540100 -507.95357 -507.95357 -2.812788 -1.306372 -2.5900715 -4.5419204 -507.95357 0 540200 -507.95357 -507.95357 3.1101402 1.6384644 3.4535754 4.2383809 -507.95357 0 540300 -507.95357 -507.95357 1.5525572 1.9276328 1.2018859 1.5281528 -507.95357 0 540400 -507.95357 -507.95357 0.059744277 0.06315128 0.017954588 0.098126964 -507.95357 0 540500 -507.95357 -507.95357 -0.015407268 -0.023316408 -0.022549717 -0.00035568077 -507.95357 0 540600 -507.95357 -507.95357 5.3285679e-05 -0.00010241089 0.00039064263 -0.00012837471 -507.95357 0 540700 -507.95357 -507.95357 1.1660081e-06 -9.8125093e-06 -2.0923131e-06 1.5402847e-05 -507.95357 0 540779 -507.95357 -507.95357 -1.320577e-09 -1.6558939e-08 -1.1165871e-09 1.3713795e-08 -507.95357 0 Loop time of 0.826066 on 1 procs for 805 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 = -507.953196009 -507.953571134 -507.953571134 Force two-norm initial, final = 0.580308 2.98797e-11 Force max component initial, final = 0.52857 1.30727e-11 Final line search alpha, max atom move = 1 1.30727e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72378 | 0.72378 | 0.72378 | 0.0 | 87.62 Neigh | 0.0093734 | 0.0093734 | 0.0093734 | 0.0 | 1.13 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 2.73 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.06941 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540779 -507.8722 -507.8722 -14.64528 -547.99183 60.857979 443.19801 -507.8722 0 540800 -507.87296 -507.87296 -70.865085 -123.95786 -75.654551 -12.982841 -507.87296 0 540900 -507.87301 -507.87301 0.96840624 1.1779932 0.67195717 1.0552684 -507.87301 0 541000 -507.87301 -507.87301 -0.081137737 0.51908702 -0.70777242 -0.054727813 -507.87301 0 541100 -507.87301 -507.87301 0.073951084 -0.035694106 0.21465273 0.042894631 -507.87301 0 541200 -507.87301 -507.87301 2.8673876e-05 -0.012102552 0.010343198 0.001845376 -507.87301 0 541300 -507.87301 -507.87301 -1.201843e-05 -2.5143299e-05 1.3479481e-05 -2.4391473e-05 -507.87301 0 541400 -507.87301 -507.87301 -1.363035e-08 -2.9199768e-08 1.3614358e-08 -2.5305638e-08 -507.87301 0 541416 -507.87301 -507.87301 -1.7590079e-08 -3.5830588e-09 8.4065972e-09 -5.7593774e-08 -507.87301 0 Loop time of 0.66367 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.872199313 -507.873014042 -507.873014042 Force two-norm initial, final = 0.57069 5.6143e-11 Force max component initial, final = 0.4325 4.54491e-11 Final line search alpha, max atom move = 1 4.54491e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57475 | 0.57475 | 0.57475 | 0.0 | 86.60 Neigh | 0.014402 | 0.014402 | 0.014402 | 0.0 | 2.17 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 2.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.05513 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541416 -507.78785 -507.78785 145.33646 -329.99852 86.103827 679.90407 -507.78785 0 541500 -507.7897 -507.7897 2.0109404 2.4508481 4.5915881 -1.009615 -507.7897 0 541600 -507.7897 -507.7897 -0.10012265 0.10218333 0.60476408 -1.0073154 -507.7897 0 541700 -507.7897 -507.7897 0.61652201 0.68562489 1.1800564 -0.01611524 -507.7897 0 541800 -507.7897 -507.7897 -0.057378304 -0.23833708 0.067910952 -0.0017087801 -507.7897 0 541900 -507.7897 -507.7897 -0.011139618 -0.0020873381 0.010978138 -0.042309656 -507.7897 0 542000 -507.7897 -507.7897 -0.00080680905 0.00024308656 0.0013629445 -0.0040264582 -507.7897 0 542100 -507.7897 -507.7897 -0.00067445856 -0.00039972484 -0.00098428887 -0.00063936199 -507.7897 0 542200 -507.7897 -507.7897 -3.1148118e-05 -5.1662199e-05 -1.1749507e-05 -3.0032647e-05 -507.7897 0 542300 -507.7897 -507.7897 2.1394839e-08 1.2744745e-08 2.0645349e-08 3.0794423e-08 -507.7897 0 542390 -507.7897 -507.7897 4.5284947e-09 4.6995806e-09 4.1213158e-09 4.7645878e-09 -507.7897 0 Loop time of 1.01753 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.787849436 -507.789700021 -507.789700021 Force two-norm initial, final = 0.626109 6.61098e-12 Force max component initial, final = 0.536632 3.7603e-12 Final line search alpha, max atom move = 1 3.7603e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88613 | 0.88613 | 0.88613 | 0.0 | 87.09 Neigh | 0.015429 | 0.015429 | 0.015429 | 0.0 | 1.52 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 2.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.10 Other | | 0.08652 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542390 -507.71213 -507.71213 189.81477 -214.78868 84.395487 699.8375 -507.71213 0 542400 -507.71366 -507.71366 -99.387161 -80.739014 -32.029767 -185.3927 -507.71366 0 542500 -507.71404 -507.71404 5.2592255 5.2016019 5.546897 5.0291776 -507.71404 0 542600 -507.71404 -507.71404 1.1428547 0.67400312 2.4364764 0.31808459 -507.71404 0 542700 -507.71404 -507.71404 0.41857757 -0.070733278 1.1293312 0.19713476 -507.71404 0 542800 -507.71404 -507.71404 0.0010809815 -0.015940593 -0.032586105 0.051769642 -507.71404 0 542900 -507.71404 -507.71404 -0.00022931861 -0.00026278882 -0.0001610039 -0.00026416312 -507.71404 0 543000 -507.71404 -507.71404 -7.8728033e-07 -7.9810007e-07 -8.3706765e-07 -7.2667327e-07 -507.71404 0 543100 -507.71404 -507.71404 -5.7200442e-09 -5.6254866e-09 -4.0036076e-09 -7.5310385e-09 -507.71404 0 543132 -507.71404 -507.71404 -3.7114783e-09 -1.8925584e-09 -4.646176e-09 -4.5957004e-09 -507.71404 0 Loop time of 0.786389 on 1 procs for 742 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 = -507.712127786 -507.7140417 -507.7140417 Force two-norm initial, final = 0.608344 9.44219e-12 Force max component initial, final = 0.552465 3.66842e-12 Final line search alpha, max atom move = 1 3.66842e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 85.84 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.62 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 2.86 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.06739 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543132 -507.64917 -507.64917 194.92175 -100.31356 78.41029 606.66853 -507.64917 0 543200 -507.65054 -507.65054 0.71566148 9.6379519 -8.5327186 1.0417512 -507.65054 0 543300 -507.65057 -507.65057 -0.74112525 0.45730052 2.7772302 -5.4579065 -507.65057 0 543400 -507.65057 -507.65057 -1.4916661 -2.0198376 -2.8949699 0.43980906 -507.65057 0 543500 -507.65057 -507.65057 0.39748741 0.9440463 -0.94524324 1.1936592 -507.65057 0 543600 -507.65057 -507.65057 -0.0041628449 -0.0040819769 -0.0055646611 -0.0028418967 -507.65057 0 543700 -507.65057 -507.65057 -0.0002522017 -0.00043255942 0.00020825998 -0.00053230565 -507.65057 0 543800 -507.65057 -507.65057 -2.3632616e-06 -2.5323808e-05 4.236441e-06 1.3997582e-05 -507.65057 0 543900 -507.65057 -507.65057 -3.7834803e-08 -4.5879801e-08 -5.1557498e-08 -1.6067108e-08 -507.65057 0 543925 -507.65057 -507.65057 2.0692591e-09 7.5312459e-09 9.1922719e-10 -2.2426958e-09 -507.65057 0 Loop time of 0.829853 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.649170915 -507.650567379 -507.650567379 Force two-norm initial, final = 0.511256 9.13664e-12 Force max component initial, final = 0.479022 5.94814e-12 Final line search alpha, max atom move = 1 5.94814e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71817 | 0.71817 | 0.71817 | 0.0 | 86.54 Neigh | 0.016518 | 0.016518 | 0.016518 | 0.0 | 1.99 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.07058 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543925 -507.60206 -507.60206 189.3379 18.84465 66.637982 482.53108 -507.60206 0 544000 -507.60289 -507.60289 -4.1345201 -13.113406 -0.12458831 0.83443383 -507.60289 0 544100 -507.6029 -507.6029 -1.1515751 0.98054566 -1.7623704 -2.6729006 -507.6029 0 544200 -507.6029 -507.6029 -0.89058829 -1.7592645 -0.28458627 -0.62791415 -507.6029 0 544300 -507.6029 -507.6029 0.3908444 0.47371844 0.37241273 0.32640203 -507.6029 0 544400 -507.6029 -507.6029 0.0005619457 -0.005670971 0.0087222113 -0.0013654032 -507.6029 0 544500 -507.6029 -507.6029 -4.4781915e-05 -7.9387684e-05 -1.9953612e-06 -5.29627e-05 -507.6029 0 544600 -507.6029 -507.6029 -2.339413e-07 -2.8634808e-07 -2.1088826e-07 -2.0458756e-07 -507.6029 0 544700 -507.6029 -507.6029 7.7160525e-08 5.5917838e-09 5.9048178e-08 1.6684161e-07 -507.6029 0 544781 -507.6029 -507.6029 -6.6636442e-09 -6.162965e-09 -2.1273957e-09 -1.1700572e-08 -507.6029 0 Loop time of 0.916262 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.602059119 -507.602898173 -507.602898173 Force two-norm initial, final = 0.400337 1.09105e-11 Force max component initial, final = 0.381091 9.24114e-12 Final line search alpha, max atom move = 1 9.24114e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7905 | 0.7905 | 0.7905 | 0.0 | 86.27 Neigh | 0.019299 | 0.019299 | 0.019299 | 0.0 | 2.11 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 2.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.07928 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544781 -507.57253 -507.57253 129.53029 39.751259 41.845843 306.99377 -507.57253 0 544800 -507.57278 -507.57278 -13.148362 -78.830859 8.1787016 31.207072 -507.57278 0 544900 -507.57283 -507.57283 -0.86148378 -0.45450947 -0.17614155 -1.9538003 -507.57283 0 545000 -507.57283 -507.57283 2.2434093 2.8214161 1.8193034 2.0895084 -507.57283 0 545100 -507.57283 -507.57283 0.20351771 0.4782055 0.14385293 -0.011505303 -507.57283 0 545200 -507.57283 -507.57283 0.088556635 0.086163061 0.12013279 0.059374059 -507.57283 0 545300 -507.57283 -507.57283 -0.00078185056 -0.00089316122 -0.001600569 0.00014817858 -507.57283 0 545400 -507.57283 -507.57283 -2.9278449e-07 1.6288289e-05 -7.6013704e-06 -9.5652721e-06 -507.57283 0 545500 -507.57283 -507.57283 2.60142e-08 -2.9264652e-07 -5.9101338e-07 9.617025e-07 -507.57283 0 545600 -507.57283 -507.57283 -4.8685644e-09 -7.8195696e-09 -1.483256e-09 -5.3028675e-09 -507.57283 0 545626 -507.57283 -507.57283 -2.995752e-09 -2.5735544e-09 -5.4036403e-09 -1.0100614e-09 -507.57283 0 Loop time of 0.87057 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.572530881 -507.572834879 -507.572834879 Force two-norm initial, final = 0.254302 5.58462e-12 Force max component initial, final = 0.242507 4.26915e-12 Final line search alpha, max atom move = 1 4.26915e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7523 | 0.7523 | 0.7523 | 0.0 | 86.41 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 2.08 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.07437 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545626 -507.56007 -507.56007 36.219556 5.4717641 6.5684251 96.61848 -507.56007 0 545700 -507.5601 -507.5601 -0.0078367064 0.0978979 0.37708369 -0.49849171 -507.5601 0 545800 -507.5601 -507.5601 -0.17025753 -0.16392479 -0.092515774 -0.25433202 -507.5601 0 545900 -507.5601 -507.5601 0.0027625209 0.0027415796 0.0022356049 0.0033103782 -507.5601 0 546000 -507.5601 -507.5601 -1.9847491e-08 2.487318e-06 1.0612023e-05 -1.3158883e-05 -507.5601 0 546100 -507.5601 -507.5601 -1.171986e-08 -1.0590695e-08 -1.0700391e-08 -1.3868493e-08 -507.5601 0 546147 -507.5601 -507.5601 1.123317e-08 5.7560429e-09 -1.0978309e-08 3.8921775e-08 -507.5601 0 Loop time of 0.518452 on 1 procs for 521 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 = -507.560070264 -507.560100191 -507.560100191 Force two-norm initial, final = 0.0785268 3.71985e-11 Force max component initial, final = 0.0763338 3.07503e-11 Final line search alpha, max atom move = 1 3.07503e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 87.49 Neigh | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 0.98 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 2.78 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04471 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546147 -507.56509 -507.56509 -63.146332 -30.828175 -34.465541 -124.14528 -507.56509 0 546200 -507.56523 -507.56523 -7.9738895 -9.1323829 -14.777758 -0.011527132 -507.56523 0 546300 -507.56524 -507.56524 -0.22678066 -1.036058 -2.4124649 2.7681808 -507.56524 0 546400 -507.56524 -507.56524 -1.2446775 -0.084244258 -1.6944956 -1.9552926 -507.56524 0 546500 -507.56524 -507.56524 0.24572517 1.4890009 -0.94079706 0.18897167 -507.56524 0 546600 -507.56524 -507.56524 0.019074893 0.03507582 0.028875312 -0.0067264542 -507.56524 0 546700 -507.56524 -507.56524 0.00021008837 0.0015749812 4.013744e-05 -0.00098485348 -507.56524 0 546800 -507.56524 -507.56524 8.95949e-05 -0.00031430671 0.0004887207 9.4370714e-05 -507.56524 0 546900 -507.56524 -507.56524 1.1022301e-06 1.4457256e-06 1.2026711e-06 6.582937e-07 -507.56524 0 546956 -507.56524 -507.56524 6.8970671e-09 1.3863016e-08 -2.7588749e-10 7.1040724e-09 -507.56524 0 Loop time of 0.843808 on 1 procs for 809 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 = -507.565086915 -507.565242457 -507.565242457 Force two-norm initial, final = 0.117446 1.79313e-11 Force max component initial, final = 0.098085 1.09523e-11 Final line search alpha, max atom move = 1 1.09523e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72436 | 0.72436 | 0.72436 | 0.0 | 85.84 Neigh | 0.022353 | 0.022353 | 0.022353 | 0.0 | 2.65 Comm | 0.024341 | 0.024341 | 0.024341 | 0.0 | 2.88 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07178 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546956 -507.58897 -507.58897 -132.90153 -7.4112351 -72.798051 -318.4953 -507.58897 0 547000 -507.58954 -507.58954 2.5371393 50.414384 4.3401381 -47.143104 -507.58954 0 547100 -507.58959 -507.58959 -5.218702 1.6989218 -10.582104 -6.7729244 -507.58959 0 547200 -507.58959 -507.58959 -2.1853186 -3.7752833 -0.84676819 -1.9339042 -507.58959 0 547300 -507.58959 -507.58959 1.6143242 3.1003688 0.3498107 1.3927931 -507.58959 0 547400 -507.58959 -507.58959 0.010170996 0.011108928 0.0085791888 0.01082487 -507.58959 0 547500 -507.58959 -507.58959 2.5304399e-06 -3.2751199e-06 -2.5358855e-05 3.6225294e-05 -507.58959 0 547600 -507.58959 -507.58959 -1.8775877e-06 -2.690604e-06 -1.4558535e-06 -1.4863057e-06 -507.58959 0 547680 -507.58959 -507.58959 -9.854834e-07 -2.0312842e-06 7.7976981e-07 -1.7049359e-06 -507.58959 0 Loop time of 0.78881 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.588969277 -507.589589847 -507.589589847 Force two-norm initial, final = 0.276991 2.20017e-09 Force max component initial, final = 0.251617 1.6045e-09 Final line search alpha, max atom move = 1 1.6045e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65906 | 0.65906 | 0.65906 | 0.0 | 83.55 Neigh | 0.039785 | 0.039785 | 0.039785 | 0.0 | 5.04 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 2.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.09 Other | | 0.06576 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547680 -507.63138 -507.63138 -144.91651 119.54132 -98.669368 -455.62148 -507.63138 0 547700 -507.63236 -507.63236 81.786364 51.364282 29.821279 164.17353 -507.63236 0 547800 -507.63257 -507.63257 4.7516297 2.4153 6.9314696 4.9081195 -507.63257 0 547900 -507.63257 -507.63257 0.55972379 0.4731025 -0.68445581 1.8905247 -507.63257 0 548000 -507.63257 -507.63257 0.1562973 -0.023610374 0.25932214 0.23318015 -507.63257 0 548100 -507.63257 -507.63257 0.0018181992 0.0018541986 0.0023662092 0.0012341897 -507.63257 0 548200 -507.63257 -507.63257 8.5710927e-07 8.5773449e-07 6.0579743e-07 1.1077959e-06 -507.63257 0 548300 -507.63257 -507.63257 5.4320953e-09 1.1488208e-08 -1.7963597e-08 2.2771674e-08 -507.63257 0 548400 -507.63257 -507.63257 -6.7988706e-09 -3.8255148e-09 -4.409922e-09 -1.2161175e-08 -507.63257 0 548444 -507.63257 -507.63257 -3.6104989e-08 -5.7816716e-09 -3.2999636e-09 -9.9233331e-08 -507.63257 0 Loop time of 0.834033 on 1 procs for 764 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 = -507.631381809 -507.63257263 -507.63257263 Force two-norm initial, final = 0.404006 7.87325e-11 Force max component initial, final = 0.359884 7.83803e-11 Final line search alpha, max atom move = 1 7.83803e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70629 | 0.70629 | 0.70629 | 0.0 | 84.68 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 3.70 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07135 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548444 -507.6902 -507.6902 -140.49597 250.68385 -115.83157 -556.34019 -507.6902 0 548500 -507.69188 -507.69188 18.383324 60.065116 -19.659219 14.744075 -507.69188 0 548600 -507.69196 -507.69196 0.70782754 4.6077232 -2.3240396 -0.160201 -507.69196 0 548700 -507.69196 -507.69196 -0.1303939 -0.21177575 -0.015356519 -0.16404943 -507.69196 0 548800 -507.69196 -507.69196 -0.0052122856 -0.028601778 -0.052141511 0.065106432 -507.69196 0 548900 -507.69196 -507.69196 3.2629828e-05 2.5823045e-05 1.9991135e-05 5.2075303e-05 -507.69196 0 549000 -507.69196 -507.69196 6.2838906e-09 4.6342895e-09 6.1149761e-09 8.1024061e-09 -507.69196 0 549100 -507.69196 -507.69196 -2.3650222e-09 -1.3728591e-08 -2.8869896e-09 9.5205135e-09 -507.69196 0 549184 -507.69196 -507.69196 4.0391994e-09 -5.2653518e-10 6.6262102e-09 6.0179232e-09 -507.69196 0 Loop time of 0.808022 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.690195404 -507.691959399 -507.691959399 Force two-norm initial, final = 0.517661 7.35194e-12 Force max component initial, final = 0.439341 5.2318e-12 Final line search alpha, max atom move = 1 5.2318e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67189 | 0.67189 | 0.67189 | 0.0 | 83.15 Neigh | 0.04267 | 0.04267 | 0.04267 | 0.0 | 5.28 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.01 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06826 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549184 -507.76242 -507.76242 -113.98524 366.26992 -127.75279 -580.47285 -507.76242 0 549200 -507.76402 -507.76402 -20.140533 -33.637654 -20.470296 -6.3136496 -507.76402 0 549300 -507.76422 -507.76422 16.072161 20.608892 19.421572 8.1860196 -507.76422 0 549400 -507.76424 -507.76424 1.5574625 2.9259307 0.56480288 1.1816539 -507.76424 0 549500 -507.76424 -507.76424 0.025393553 0.060061159 0.0072420919 0.0088774077 -507.76424 0 549600 -507.76424 -507.76424 -0.0017524883 -0.0070693152 0.0041849162 -0.0023730659 -507.76424 0 549678 -507.76424 -507.76424 -0.00047071171 -0.0005224517 -0.00059522759 -0.00029445584 -507.76424 0 Loop time of 0.519855 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 = energy tolerance Energy initial, next-to-last, final = -507.762424255 -507.764241371 -507.764241371 Force two-norm initial, final = 0.577299 7.21483e-07 Force max component initial, final = 0.458286 4.69881e-07 Final line search alpha, max atom move = 1 4.69881e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4209 | 0.4209 | 0.4209 | 0.0 | 80.97 Neigh | 0.041482 | 0.041482 | 0.041482 | 0.0 | 7.98 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 3.08 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04091 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549678 -507.83856 -507.83856 34.399605 595.92282 -104.55535 -388.16865 -507.83856 0 549700 -507.83928 -507.83928 28.37965 74.780981 117.85994 -107.50197 -507.83928 0 549800 -507.83936 -507.83936 4.2813094 -1.1464231 3.3923514 10.598 -507.83936 0 549900 -507.83937 -507.83937 0.26084974 -0.22795816 1.6866475 -0.67614008 -507.83937 0 550000 -507.83937 -507.83937 0.96420059 -0.33908751 2.0369337 1.1947556 -507.83937 0 550100 -507.83937 -507.83937 -0.00373661 0.0015470669 -0.011196651 -0.0015602465 -507.83937 0 550200 -507.83937 -507.83937 -0.00014338041 -8.8122197e-05 -0.00016103532 -0.0001809837 -507.83937 0 550300 -507.83937 -507.83937 -1.4231347e-06 -6.3241018e-07 1.7750548e-06 -5.4120488e-06 -507.83937 0 550400 -507.83937 -507.83937 -2.2968797e-09 3.4158405e-09 -8.0590853e-09 -2.2473942e-09 -507.83937 0 550405 -507.83937 -507.83937 -1.1035102e-09 -3.1697673e-09 -3.2841332e-10 1.8764995e-10 -507.83937 0 Loop time of 0.774516 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.838559501 -507.839366822 -507.839366822 Force two-norm initial, final = 0.578745 3.85562e-12 Force max component initial, final = 0.470386 2.50124e-12 Final line search alpha, max atom move = 1 2.50124e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65634 | 0.65634 | 0.65634 | 0.0 | 84.74 Neigh | 0.030303 | 0.030303 | 0.030303 | 0.0 | 3.91 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 2.91 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.06452 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550405 -507.90599 -507.90599 128.06149 715.21318 -66.776835 -264.25187 -507.90599 0 550500 -507.90639 -507.90639 7.9560729 4.799368 7.9269646 11.141886 -507.90639 0 550600 -507.90639 -507.90639 1.9002842 4.1026095 1.6114605 -0.013217318 -507.90639 0 550700 -507.90639 -507.90639 0.96880409 1.9057951 1.5879921 -0.58737488 -507.90639 0 550800 -507.90639 -507.90639 0.0052093001 0.045281607 0.0053116121 -0.034965319 -507.90639 0 550849 -507.90639 -507.90639 0.0018738861 -0.046268039 0.022307252 0.029582445 -507.90639 0 Loop time of 0.476498 on 1 procs for 444 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 = -507.905993353 -507.906392956 -507.906392956 Force two-norm initial, final = 0.608284 5.03688e-05 Force max component initial, final = 0.564513 3.65088e-05 Final line search alpha, max atom move = 1 3.65088e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39886 | 0.39886 | 0.39886 | 0.0 | 83.71 Neigh | 0.023496 | 0.023496 | 0.023496 | 0.0 | 4.93 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 2.96 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.10 Other | | 0.03948 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550849 -507.96019 -507.96019 144.29235 707.62759 -37.317648 -237.43289 -507.96019 0 550900 -507.96053 -507.96053 30.892365 41.928616 20.096922 30.651558 -507.96053 0 551000 -507.96054 -507.96054 -0.29297689 -3.0648928 1.9473508 0.23861129 -507.96054 0 551100 -507.96054 -507.96054 -0.57359053 0.95713108 -1.6466193 -1.0312834 -507.96054 0 551200 -507.96054 -507.96054 0.30910426 0.41989389 0.38496927 0.12244962 -507.96054 0 551300 -507.96054 -507.96054 -0.00080169295 -0.0054707929 -0.0011619088 0.0042276228 -507.96054 0 551400 -507.96054 -507.96054 -8.8347003e-06 -5.5430831e-05 2.06882e-05 8.2385305e-06 -507.96054 0 551500 -507.96054 -507.96054 -7.6739294e-08 -5.4724065e-08 2.6100856e-07 -4.3650237e-07 -507.96054 0 551569 -507.96054 -507.96054 2.8317054e-09 8.4038518e-09 1.2599024e-10 -3.4725789e-11 -507.96054 0 Loop time of 0.73295 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.96019009 -507.960536615 -507.960536615 Force two-norm initial, final = 0.593204 7.19162e-12 Force max component initial, final = 0.558537 6.63148e-12 Final line search alpha, max atom move = 1 6.63148e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63415 | 0.63415 | 0.63415 | 0.0 | 86.52 Neigh | 0.014489 | 0.014489 | 0.014489 | 0.0 | 1.98 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 2.83 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06274 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551569 -508.00061 -508.00061 124.59693 623.07041 -25.992753 -223.28687 -508.00061 0 551600 -508.00091 -508.00091 1.0350846 11.039775 18.603907 -26.538428 -508.00091 0 551700 -508.00093 -508.00093 5.9960989 6.47622 12.217227 -0.70515059 -508.00093 0 551800 -508.00093 -508.00093 0.022161725 0.37230004 -0.16296766 -0.14284721 -508.00093 0 551900 -508.00093 -508.00093 0.2713326 0.1417498 0.36922986 0.30301815 -508.00093 0 552000 -508.00093 -508.00093 -0.00021112606 0.00021031139 2.6062172e-05 -0.00086975173 -508.00093 0 552100 -508.00093 -508.00093 -3.8316974e-09 2.1698196e-08 -4.8332466e-08 1.5139178e-08 -508.00093 0 552173 -508.00093 -508.00093 1.8794214e-09 4.4154718e-09 1.8724921e-09 -6.4969956e-10 -508.00093 0 Loop time of 0.685254 on 1 procs for 604 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 = -508.000606106 -508.000932431 -508.000932431 Force two-norm initial, final = 0.526478 4.84901e-12 Force max component initial, final = 0.49181 3.48442e-12 Final line search alpha, max atom move = 1 3.48442e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.561 | 0.561 | 0.561 | 0.0 | 81.87 Neigh | 0.045992 | 0.045992 | 0.045992 | 0.0 | 6.71 Comm | 0.020843 | 0.020843 | 0.020843 | 0.0 | 3.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.09 Other | | 0.05667 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552173 -508.02702 -508.02702 91.10453 470.3045 -31.640431 -165.35048 -508.02702 0 552200 -508.0272 -508.0272 -4.8098361 -13.772704 -3.5302154 2.8734108 -508.0272 0 552300 -508.02721 -508.02721 0.003104932 0.083093145 0.12832222 -0.20210057 -508.02721 0 552400 -508.02721 -508.02721 0.057498653 0.24767197 0.092779113 -0.16795513 -508.02721 0 552500 -508.02721 -508.02721 0.0098286385 0.053635202 -0.0090286007 -0.015120686 -508.02721 0 552600 -508.02721 -508.02721 -2.6521706e-06 -0.00010674629 7.0424277e-05 2.8365505e-05 -508.02721 0 552700 -508.02721 -508.02721 -5.8023409e-08 -5.7804833e-08 -5.7381378e-08 -5.8884014e-08 -508.02721 0 552800 -508.02721 -508.02721 6.2463668e-09 -1.2280634e-09 7.3658469e-09 1.2601317e-08 -508.02721 0 552804 -508.02721 -508.02721 1.2752931e-09 3.8451576e-09 -1.0929792e-10 9.0019538e-11 -508.02721 0 Loop time of 0.645421 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027021763 -508.027208099 -508.027208099 Force two-norm initial, final = 0.396982 3.78418e-12 Force max component initial, final = 0.371233 3.03458e-12 Final line search alpha, max atom move = 1 3.03458e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 87.02 Neigh | 0.0093563 | 0.0093563 | 0.0093563 | 0.0 | 1.45 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 2.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.05548 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552804 -508.03769 -508.03769 56.743131 246.43173 -48.494585 -27.707757 -508.03769 0 552900 -508.03771 -508.03771 0.073153861 1.3461011 -2.1227067 0.99606716 -508.03771 0 553000 -508.03771 -508.03771 1.5044636 -0.10303239 4.1245614 0.49186175 -508.03771 0 553100 -508.03771 -508.03771 -0.069467172 -0.55831432 1.8191775 -1.4692647 -508.03771 0 553200 -508.03771 -508.03771 0.0019142904 0.001871952 0.0016549548 0.0022159644 -508.03771 0 553288 -508.03771 -508.03771 0.00017553458 0.00026619688 0.00023923853 2.1168343e-05 -508.03771 0 Loop time of 0.491494 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03768853 -508.037714182 -508.037714182 Force two-norm initial, final = 0.200002 2.83437e-07 Force max component initial, final = 0.194522 2.10107e-07 Final line search alpha, max atom move = 1 2.10107e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43154 | 0.43154 | 0.43154 | 0.0 | 87.80 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.56 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.78 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.04291 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553288 -508.03063 -508.03063 59.718506 41.789354 -46.770004 184.13617 -508.03063 0 553300 -508.03078 -508.03078 -15.721658 41.73002 -32.847209 -56.047785 -508.03078 0 553400 -508.03082 -508.03082 0.52346215 0.71603014 -1.6856698 2.5400261 -508.03082 0 553500 -508.03083 -508.03083 0.21613156 0.34646899 0.42221406 -0.12028838 -508.03083 0 553600 -508.03083 -508.03083 0.079654743 0.096716495 0.14186283 0.00038489771 -508.03083 0 553700 -508.03083 -508.03083 -0.011671884 -0.018219274 -0.0054516006 -0.011344779 -508.03083 0 553800 -508.03083 -508.03083 -6.1836887e-07 -4.1071103e-07 -5.2171322e-07 -9.2268236e-07 -508.03083 0 553900 -508.03083 -508.03083 1.2631923e-08 1.4420172e-08 8.3164802e-09 1.5159117e-08 -508.03083 0 553948 -508.03083 -508.03083 -5.3235562e-09 1.1600851e-09 -4.9703641e-09 -1.216039e-08 -508.03083 0 Loop time of 0.676484 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03063111 -508.030825911 -508.030825911 Force two-norm initial, final = 0.16332 1.05815e-11 Force max component initial, final = 0.145353 9.599e-12 Final line search alpha, max atom move = 1 9.599e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 86.03 Neigh | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.39 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.05802 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553948 -508.00576 -508.00576 72.334816 -133.23137 -33.288016 383.52384 -508.00576 0 554000 -508.00643 -508.00643 21.172391 38.398941 -23.584634 48.702866 -508.00643 0 554100 -508.00647 -508.00647 -0.85559591 -0.47283917 0.90316691 -2.9971155 -508.00647 0 554200 -508.00647 -508.00647 -0.12322269 0.68735315 -0.35126763 -0.7057536 -508.00647 0 554300 -508.00647 -508.00647 -1.070441 -0.20621371 -1.3020697 -1.7030397 -508.00647 0 554400 -508.00647 -508.00647 0.0050012383 0.0045420868 0.0045069287 0.0059546992 -508.00647 0 554460 -508.00647 -508.00647 -0.00092433514 -0.00069826083 -0.0012168101 -0.0008579345 -508.00647 0 Loop time of 0.495272 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.005759025 -508.006466052 -508.006466052 Force two-norm initial, final = 0.338865 1.58189e-06 Force max component initial, final = 0.302766 9.60677e-07 Final line search alpha, max atom move = 1 9.60677e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42843 | 0.42843 | 0.42843 | 0.0 | 86.50 Neigh | 0.010815 | 0.010815 | 0.010815 | 0.0 | 2.18 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 2.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.09 Other | | 0.04128 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554460 -507.964 -507.964 43.702716 -314.07249 -30.339331 475.51997 -507.964 0 554500 -507.96499 -507.96499 8.8468234 -16.520986 70.164603 -27.103147 -507.96499 0 554600 -507.96502 -507.96502 3.0348899 -0.79107637 -5.1783151 15.074061 -507.96502 0 554700 -507.96503 -507.96503 -0.90841027 -1.2567523 0.13196848 -1.600447 -507.96503 0 554800 -507.96503 -507.96503 0.0012184775 -0.014926021 0.0083543296 0.010227124 -507.96503 0 554900 -507.96503 -507.96503 4.512918e-05 9.4716501e-06 -7.8973098e-06 0.0001338132 -507.96503 0 555000 -507.96503 -507.96503 1.3161625e-06 2.9435076e-06 1.809169e-07 8.2406309e-07 -507.96503 0 555095 -507.96503 -507.96503 5.7830516e-09 2.1441187e-08 -1.6100214e-09 -2.4820113e-09 -507.96503 0 Loop time of 0.650538 on 1 procs for 635 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 = -507.964001431 -507.965025627 -507.965025627 Force two-norm initial, final = 0.469366 1.76821e-11 Force max component initial, final = 0.375431 1.69325e-11 Final line search alpha, max atom move = 1 1.69325e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55271 | 0.55271 | 0.55271 | 0.0 | 84.96 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 3.49 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05513 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555095 -507.90563 -507.90563 -24.946101 -488.06903 -43.754881 456.9856 -507.90563 0 555100 -507.90628 -507.90628 -102.90093 -246.02651 190.75134 -253.4276 -507.90628 0 555200 -507.90657 -507.90657 -0.27971299 -0.19774184 -2.1892569 1.5478598 -507.90657 0 555300 -507.90657 -507.90657 0.15021897 0.32958511 0.59631621 -0.47524441 -507.90657 0 555400 -507.90657 -507.90657 -0.031138413 0.27550166 -0.37306196 0.0041450681 -507.90657 0 555500 -507.90657 -507.90657 -2.2504699e-05 -0.00011555265 -0.00074756023 0.00079559878 -507.90657 0 555600 -507.90657 -507.90657 -2.2050008e-08 -3.9944653e-06 -8.547697e-07 4.783085e-06 -507.90657 0 555700 -507.90657 -507.90657 -4.0866075e-08 -9.2877e-08 -2.9921969e-08 2.0074433e-10 -507.90657 0 555766 -507.90657 -507.90657 2.6747094e-09 -1.1617951e-09 5.3438029e-09 3.8421204e-09 -507.90657 0 Loop time of 0.69636 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.905628128 -507.906568653 -507.906568653 Force two-norm initial, final = 0.544595 6.71891e-12 Force max component initial, final = 0.385377 4.2194e-12 Final line search alpha, max atom move = 1 4.2194e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59225 | 0.59225 | 0.59225 | 0.0 | 85.05 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.21 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.10 Other | | 0.06019 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555766 -507.83094 -507.83094 -93.222806 -629.68168 -69.756444 419.76971 -507.83094 0 555800 -507.83173 -507.83173 -11.150228 -31.239427 10.218268 -12.429526 -507.83173 0 555900 -507.83177 -507.83177 -2.3413197 0.61659844 -0.30305735 -7.3375002 -507.83177 0 556000 -507.83177 -507.83177 3.5042314 2.9616783 2.8180865 4.7329294 -507.83177 0 556100 -507.83177 -507.83177 -0.46126933 0.42092602 -1.1700162 -0.6347178 -507.83177 0 556200 -507.83177 -507.83177 0.0039635636 0.17298072 -0.031096493 -0.12999354 -507.83177 0 556300 -507.83177 -507.83177 0.0015208827 0.0057582514 0.0003937276 -0.001589331 -507.83177 0 556307 -507.83177 -507.83177 -2.2730144e-05 6.2525756e-05 -0.00041339389 0.0002826777 -507.83177 0 Loop time of 0.590607 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.830941462 -507.831769513 -507.831769513 Force two-norm initial, final = 0.612363 6.6831e-07 Force max component initial, final = 0.497219 3.26409e-07 Final line search alpha, max atom move = 1 3.26409e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48543 | 0.48543 | 0.48543 | 0.0 | 82.19 Neigh | 0.03615 | 0.03615 | 0.03615 | 0.0 | 6.12 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 3.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.05003 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 74 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 : 556307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556307 -507.77783 -507.77783 65.269281 58.203142 -234.6137 372.2184 -507.77783 0 556400 -507.77833 -507.77833 -2.862739 -8.5574934 4.8063373 -4.8370607 -507.77833 0 556500 -507.77834 -507.77834 2.5187553 1.4817331 2.8992835 3.1752494 -507.77834 0 556600 -507.77834 -507.77834 2.3515145 1.8173164 3.192268 2.0449592 -507.77834 0 556700 -507.77834 -507.77834 0.191986 0.31423038 0.96625322 -0.70452559 -507.77834 0 556800 -507.77834 -507.77834 0.55553652 0.71252876 0.10354615 0.85053465 -507.77834 0 556846 -507.77834 -507.77834 0.032975775 -0.12488749 0.099809011 0.1240058 -507.77834 0 Loop time of 0.549671 on 1 procs for 539 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 = -507.777827098 -507.778337247 -507.778337247 Force two-norm initial, final = 0.362648 0.000189338 Force max component initial, final = 0.293918 9.86217e-05 Final line search alpha, max atom move = 1 9.86217e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 83.71 Neigh | 0.02554 | 0.02554 | 0.02554 | 0.0 | 4.65 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 3.03 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.10 Other | | 0.04669 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556846 -507.68223 -507.68223 -33.812467 -621.28765 -87.882369 607.73262 -507.68223 0 556900 -507.68394 -507.68394 8.3051924 8.8791507 17.285967 -1.2495403 -507.68394 0 557000 -507.68399 -507.68399 1.3004956 -3.0395025 2.6828369 4.2581525 -507.68399 0 557100 -507.68399 -507.68399 -0.25099983 -1.5291555 -0.42592277 1.2020787 -507.68399 0 557200 -507.68399 -507.68399 -0.078423667 -0.18777202 0.15669967 -0.20419865 -507.68399 0 557300 -507.68399 -507.68399 0.006283957 0.026186042 0.014661137 -0.021995308 -507.68399 0 557400 -507.68399 -507.68399 3.0306645e-07 -1.0008894e-07 2.393945e-07 7.6989379e-07 -507.68399 0 557500 -507.68399 -507.68399 1.9456356e-08 3.6665366e-08 -5.084855e-08 7.2552252e-08 -507.68399 0 557600 -507.68399 -507.68399 -5.2028435e-09 -4.8713085e-09 -8.5336866e-09 -2.2035354e-09 -507.68399 0 557700 -507.68399 -507.68399 -1.2842812e-09 -8.2529308e-09 -4.6128005e-09 9.0128877e-09 -507.68399 0 557720 -507.68399 -507.68399 8.9290693e-10 -2.8072577e-09 1.8587039e-09 3.6272746e-09 -507.68399 0 Loop time of 0.895176 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.68222992 -507.683989726 -507.683989726 Force two-norm initial, final = 0.711722 4.59315e-12 Force max component initial, final = 0.490637 2.864e-12 Final line search alpha, max atom move = 1 2.864e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76476 | 0.76476 | 0.76476 | 0.0 | 85.43 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 2.67 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 2.93 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.07919 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557720 -507.58729 -507.58729 42.376902 -555.55592 -85.321067 768.0077 -507.58729 0 557800 -507.59007 -507.59007 -16.304427 -43.893292 9.2353436 -14.255333 -507.59007 0 557900 -507.59011 -507.59011 0.21160611 -4.4606115 6.2864259 -1.1909961 -507.59011 0 558000 -507.59011 -507.59011 -0.082515281 -0.77874768 1.1261556 -0.59495372 -507.59011 0 558100 -507.59011 -507.59011 -0.56857839 0.55348438 0.10806597 -2.3672855 -507.59011 0 558200 -507.59011 -507.59011 -0.23073692 -0.094915037 -0.14486258 -0.45243314 -507.59011 0 558300 -507.59011 -507.59011 -0.071203945 0.071535422 -0.17745032 -0.10769693 -507.59011 0 558400 -507.59011 -507.59011 -0.0062628714 0.0074605045 -0.019263785 -0.0069853343 -507.59011 0 558500 -507.59011 -507.59011 3.2092649e-07 0.00057859286 -1.6001247e-05 -0.00056162883 -507.59011 0 558600 -507.59011 -507.59011 1.7086281e-07 1.1914779e-07 -4.5859334e-08 4.3929999e-07 -507.59011 0 558700 -507.59011 -507.59011 8.7746202e-09 -7.5949067e-09 6.7903858e-09 2.7128381e-08 -507.59011 0 558758 -507.59011 -507.59011 -1.0037192e-09 -4.8863267e-09 -1.311627e-09 3.1867961e-09 -507.59011 0 Loop time of 1.08629 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.587287077 -507.590113777 -507.590113777 Force two-norm initial, final = 0.782789 5.83153e-12 Force max component initial, final = 0.606563 3.86074e-12 Final line search alpha, max atom move = 1 3.86074e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90912 | 0.90912 | 0.90912 | 0.0 | 83.69 Neigh | 0.049237 | 0.049237 | 0.049237 | 0.0 | 4.53 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 3.04 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.10 Other | | 0.09365 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558758 -507.50143 -507.50143 22.097599 -544.7907 -103.2247 714.30819 -507.50143 0 558800 -507.50383 -507.50383 8.0008408 25.3298 10.473447 -11.800725 -507.50383 0 558900 -507.50391 -507.50391 -0.85786511 -2.2756873 1.1367202 -1.4346283 -507.50391 0 559000 -507.50391 -507.50391 -0.45250458 -1.3278151 -0.37275146 0.34305284 -507.50391 0 559100 -507.50391 -507.50391 -0.45237869 -1.418507 0.4651096 -0.40373872 -507.50391 0 559200 -507.50391 -507.50391 -0.1954477 -0.22185475 -0.16699969 -0.19748866 -507.50391 0 559300 -507.50391 -507.50391 1.6144658e-05 0.00019832205 0.00011273363 -0.00026262171 -507.50391 0 559400 -507.50391 -507.50391 2.5002196e-06 4.5706618e-06 7.0396314e-06 -4.1096345e-06 -507.50391 0 559500 -507.50391 -507.50391 -1.0531624e-08 -9.2331321e-09 -1.2420097e-08 -9.9416443e-09 -507.50391 0 559558 -507.50391 -507.50391 -2.5431508e-09 9.8419649e-11 -3.8203104e-10 -7.3458411e-09 -507.50391 0 Loop time of 0.799058 on 1 procs for 800 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 = -507.501430824 -507.503914588 -507.503914588 Force two-norm initial, final = 0.743516 7.52783e-12 Force max component initial, final = 0.564266 5.80216e-12 Final line search alpha, max atom move = 1 5.80216e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6844 | 0.6844 | 0.6844 | 0.0 | 85.65 Neigh | 0.020533 | 0.020533 | 0.020533 | 0.0 | 2.57 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 2.94 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.06973 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559558 -507.42564 -507.42564 4.3054612 -472.77484 -106.87414 592.56536 -507.42564 0 559600 -507.42734 -507.42734 49.254176 41.514746 84.652061 21.595722 -507.42734 0 559700 -507.42739 -507.42739 -0.16922874 0.10617618 -0.53357 -0.080292397 -507.42739 0 559800 -507.42739 -507.42739 0.22693852 0.39247273 0.54464067 -0.25629784 -507.42739 0 559900 -507.42739 -507.42739 -0.0054906391 -0.017288243 -0.019499667 0.020315992 -507.42739 0 560000 -507.42739 -507.42739 -9.3363368e-05 -0.00010432966 -9.3969647e-05 -8.1790801e-05 -507.42739 0 560100 -507.42739 -507.42739 3.46822e-09 9.5140879e-08 -3.8545704e-08 -4.6190515e-08 -507.42739 0 560154 -507.42739 -507.42739 4.7958043e-08 6.2459124e-08 2.5171708e-08 5.6243296e-08 -507.42739 0 Loop time of 0.603658 on 1 procs for 596 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 = -507.425644921 -507.427390046 -507.427390046 Force two-norm initial, final = 0.629541 7.05653e-11 Force max component initial, final = 0.468185 4.93637e-11 Final line search alpha, max atom move = 1 4.93637e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50842 | 0.50842 | 0.50842 | 0.0 | 84.22 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 4.07 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 2.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05188 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560154 -507.36202 -507.36202 21.525491 -322.80105 -94.678921 482.05645 -507.36202 0 560200 -507.36313 -507.36313 -109.29659 -190.49568 -67.705836 -69.688251 -507.36313 0 560300 -507.36317 -507.36317 -0.80768184 -2.7365995 1.1373797 -0.82382575 -507.36317 0 560400 -507.36317 -507.36317 -2.7679768 -3.742784 -3.5401311 -1.0210152 -507.36317 0 560500 -507.36317 -507.36317 -0.037277233 -0.015454544 -0.0018338339 -0.09454332 -507.36317 0 560600 -507.36317 -507.36317 -3.2483349e-05 -9.3230975e-05 8.235872e-05 -8.6577793e-05 -507.36317 0 560700 -507.36317 -507.36317 -8.0126385e-08 2.0828497e-07 -4.3507937e-07 -1.3584759e-08 -507.36317 0 560800 -507.36317 -507.36317 1.6229074e-08 1.4829746e-08 1.3859728e-08 1.9997747e-08 -507.36317 0 560900 -507.36317 -507.36317 3.1421401e-08 3.9260619e-08 4.0841843e-08 1.416174e-08 -507.36317 0 560935 -507.36317 -507.36317 9.6767259e-09 2.3617391e-08 2.97739e-09 2.4353967e-09 -507.36317 0 Loop time of 0.788482 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.362018437 -507.36317354 -507.36317354 Force two-norm initial, final = 0.485914 1.94314e-11 Force max component initial, final = 0.380932 1.86673e-11 Final line search alpha, max atom move = 1 1.86673e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67505 | 0.67505 | 0.67505 | 0.0 | 85.61 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.69 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 2.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06819 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560935 -507.31354 -507.31354 56.026668 -144.36452 -71.750417 384.19494 -507.31354 0 561000 -507.31422 -507.31422 -9.9549795 -13.671191 1.6167201 -17.810467 -507.31422 0 561100 -507.31423 -507.31423 0.043200253 0.06745184 0.11718462 -0.055035703 -507.31423 0 561200 -507.31423 -507.31423 0.0019170259 -6.0676427e-05 0.011134174 -0.00532242 -507.31423 0 561300 -507.31423 -507.31423 4.5224436e-06 -6.3781555e-05 7.5165061e-05 2.1838248e-06 -507.31423 0 561400 -507.31423 -507.31423 -6.9884598e-07 -8.136943e-07 -4.5946319e-07 -8.2338047e-07 -507.31423 0 561500 -507.31423 -507.31423 3.2751153e-11 -5.4873341e-10 -4.7842747e-09 5.4312616e-09 -507.31423 0 561516 -507.31423 -507.31423 2.3407114e-10 1.3866848e-09 3.2406896e-10 -1.0085403e-09 -507.31423 0 Loop time of 0.627528 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.313538103 -507.31423492 -507.31423492 Force two-norm initial, final = 0.346905 2.40454e-12 Force max component initial, final = 0.303645 1.09613e-12 Final line search alpha, max atom move = 1 1.09613e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53161 | 0.53161 | 0.53161 | 0.0 | 84.71 Neigh | 0.022874 | 0.022874 | 0.022874 | 0.0 | 3.65 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 2.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.05394 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561516 -507.28215 -507.28215 74.944363 -11.258267 -42.48197 278.57333 -507.28215 0 561600 -507.28247 -507.28247 -3.9234994 2.7772019 -5.6908487 -8.8568514 -507.28247 0 561700 -507.28248 -507.28248 -0.12258622 -0.12547792 -0.081706614 -0.16057412 -507.28248 0 561800 -507.28248 -507.28248 -0.00033726606 0.0021696593 -0.00031900224 -0.0028624552 -507.28248 0 561900 -507.28248 -507.28248 1.1795462e-05 8.2015623e-06 1.5587367e-05 1.1597455e-05 -507.28248 0 562000 -507.28248 -507.28248 9.3747334e-08 1.2265317e-07 -7.0876762e-08 2.2946559e-07 -507.28248 0 562032 -507.28248 -507.28248 9.1112732e-09 8.0860683e-08 -6.4313991e-08 1.0787127e-08 -507.28248 0 Loop time of 0.538822 on 1 procs for 516 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 = -507.282151335 -507.28247502 -507.28247502 Force two-norm initial, final = 0.233968 8.28085e-11 Force max component initial, final = 0.220201 6.39237e-11 Final line search alpha, max atom move = 1 6.39237e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45769 | 0.45769 | 0.45769 | 0.0 | 84.94 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 3.57 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 2.93 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04541 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562032 -507.26772 -507.26772 53.113669 27.203859 -13.028463 145.16561 -507.26772 0 562100 -507.26778 -507.26778 -3.3595788 2.0231104 -7.4099039 -4.691943 -507.26778 0 562200 -507.26778 -507.26778 -0.91354647 -3.1869237 -0.69210031 1.1383846 -507.26778 0 562300 -507.26778 -507.26778 -0.37864088 0.15285162 -2.5255876 1.2368133 -507.26778 0 562400 -507.26778 -507.26778 0.67305849 1.2364678 0.37095112 0.41175654 -507.26778 0 562500 -507.26778 -507.26778 0.20647301 0.1121095 0.13544511 0.37186443 -507.26778 0 562600 -507.26778 -507.26778 -0.00056094751 0.0084873162 -0.020429575 0.010259416 -507.26778 0 562700 -507.26778 -507.26778 -0.0022821482 -0.0032086653 -0.0028095488 -0.00082823035 -507.26778 0 562800 -507.26778 -507.26778 3.7052361e-08 1.0474364e-06 -9.7272098e-07 3.644169e-08 -507.26778 0 562900 -507.26778 -507.26778 3.7312154e-09 5.258432e-09 1.89513e-09 4.0400841e-09 -507.26778 0 562934 -507.26778 -507.26778 -1.7731863e-09 -3.4238935e-09 -6.788495e-10 -1.2168159e-09 -507.26778 0 Loop time of 0.90511 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.267719496 -507.267784979 -507.267784979 Force two-norm initial, final = 0.120511 3.60301e-12 Force max component initial, final = 0.114762 2.70694e-12 Final line search alpha, max atom move = 1 2.70694e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 87.35 Neigh | 0.010004 | 0.010004 | 0.010004 | 0.0 | 1.11 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.82 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07788 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562934 -507.26998 -507.26998 24.500221 58.501175 13.633266 1.3662216 -507.26998 0 563000 -507.27001 -507.27001 0.74083802 -1.9430836 3.040063 1.1255347 -507.27001 0 563100 -507.27001 -507.27001 0.2076278 0.34084198 0.17506196 0.10697945 -507.27001 0 563200 -507.27001 -507.27001 0.027482596 0.016568273 -0.10618614 0.17206565 -507.27001 0 563300 -507.27001 -507.27001 -0.0019722224 -0.0019372013 -0.0019453135 -0.0020341524 -507.27001 0 563400 -507.27001 -507.27001 -7.8748231e-07 -8.3398692e-06 7.0691617e-06 -1.0917394e-06 -507.27001 0 563500 -507.27001 -507.27001 -8.9895336e-08 -1.6741709e-07 -1.5926933e-07 5.7000414e-08 -507.27001 0 563530 -507.27001 -507.27001 -7.7898806e-09 -1.9658323e-08 1.2526e-08 -1.6237319e-08 -507.27001 0 Loop time of 0.599383 on 1 procs for 596 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 = -507.269982511 -507.27000652 -507.27000652 Force two-norm initial, final = 0.0533155 2.38695e-11 Force max component initial, final = 0.0462521 1.55421e-11 Final line search alpha, max atom move = 1 1.55421e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52682 | 0.52682 | 0.52682 | 0.0 | 87.89 Neigh | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 0.41 Comm | 0.016744 | 0.016744 | 0.016744 | 0.0 | 2.79 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05266 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563530 -507.29066 -507.29066 -9.8461004 88.016842 36.156975 -153.71212 -507.29066 0 563600 -507.29089 -507.29089 3.5234351 3.3413201 1.210897 6.0180881 -507.29089 0 563700 -507.29089 -507.29089 1.1814961 1.9477206 -0.20703254 1.8038002 -507.29089 0 563800 -507.29089 -507.29089 1.6082014 2.1498331 0.86679511 1.807976 -507.29089 0 563900 -507.29089 -507.29089 -0.16289039 -0.015872012 -1.0626137 0.58981453 -507.29089 0 564000 -507.29089 -507.29089 -0.2253466 -0.021137791 -0.33160516 -0.32329685 -507.29089 0 564100 -507.29089 -507.29089 -0.20248749 -0.32878378 0.018743488 -0.29742219 -507.29089 0 564200 -507.29089 -507.29089 -0.0078530819 0.083424635 -0.067873928 -0.039109953 -507.29089 0 564300 -507.29089 -507.29089 -0.0035141014 -0.080728678 0.061179194 0.0090071795 -507.29089 0 564400 -507.29089 -507.29089 -3.770739e-05 -7.8446431e-05 2.182688e-05 -5.6502618e-05 -507.29089 0 564500 -507.29089 -507.29089 -3.2813936e-07 -8.9100498e-07 5.3694931e-07 -6.3036241e-07 -507.29089 0 564600 -507.29089 -507.29089 -3.8258571e-09 -2.1868066e-08 -7.2187784e-09 1.7609273e-08 -507.29089 0 564684 -507.29089 -507.29089 3.2223348e-09 1.3654862e-09 -1.8197623e-09 1.012128e-08 -507.29089 0 Loop time of 1.17306 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.290659552 -507.290889895 -507.290889895 Force two-norm initial, final = 0.157638 9.10976e-12 Force max component initial, final = 0.121528 8.00202e-12 Final line search alpha, max atom move = 1 8.00202e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 87.51 Neigh | 0.0093479 | 0.0093479 | 0.0093479 | 0.0 | 0.80 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 2.83 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.10 Other | | 0.1026 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 564684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564684 -507.33102 -507.33102 -8.8228357 203.46378 55.877535 -285.80982 -507.33102 0 564700 -507.33154 -507.33154 -15.236219 4.1741461 -22.457741 -27.425063 -507.33154 0 564800 -507.33163 -507.33163 -0.96568895 -0.74408689 -0.62726801 -1.5257119 -507.33163 0 564900 -507.33163 -507.33163 0.090083609 -0.092276177 0.57414858 -0.21162157 -507.33163 0 565000 -507.33163 -507.33163 0.015660881 0.030870747 -0.029794109 0.045906005 -507.33163 0 565100 -507.33163 -507.33163 -0.0052059496 -0.0061110778 -0.0048954376 -0.0046113335 -507.33163 0 565113 -507.33163 -507.33163 0.00082502604 -0.011362628 0.022986453 -0.0091487469 -507.33163 0 Loop time of 0.464094 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 = -507.331020588 -507.331634406 -507.331634406 Force two-norm initial, final = 0.299508 2.15709e-05 Force max component initial, final = 0.225949 1.81701e-05 Final line search alpha, max atom move = 1 1.81701e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39 | 0.39 | 0.39 | 0.0 | 84.03 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 4.44 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 2.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03933 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565113 -507.39007 -507.39007 13.15739 361.81332 72.710175 -395.05133 -507.39007 0 565200 -507.39116 -507.39116 0.85409148 1.9803146 0.19050239 0.39145746 -507.39116 0 565300 -507.39116 -507.39116 2.1352216 1.7568343 -0.62511399 5.2739446 -507.39116 0 565400 -507.39116 -507.39116 -0.0053619459 0.00050923629 0.015500382 -0.032095456 -507.39116 0 565500 -507.39116 -507.39116 0.0013241685 0.036497819 -0.0099782683 -0.022547045 -507.39116 0 565600 -507.39116 -507.39116 8.1851128e-07 5.6424449e-07 5.4240361e-07 1.3488857e-06 -507.39116 0 565700 -507.39116 -507.39116 8.7184363e-09 4.0434952e-08 -3.0486458e-09 -1.1230997e-08 -507.39116 0 565800 -507.39116 -507.39116 -1.2712023e-08 -1.7032801e-08 -2.0726535e-08 -3.76732e-10 -507.39116 0 565804 -507.39116 -507.39116 -1.7549725e-09 7.8150511e-09 -6.4310651e-09 -6.6489037e-09 -507.39116 0 Loop time of 0.714515 on 1 procs for 691 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 = -507.390073442 -507.391164502 -507.391164502 Force two-norm initial, final = 0.448502 9.885e-12 Force max component initial, final = 0.312269 6.17593e-12 Final line search alpha, max atom move = 1 6.17593e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 85.32 Neigh | 0.022761 | 0.022761 | 0.022761 | 0.0 | 3.19 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06059 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565804 -507.46534 -507.46534 27.32223 498.03311 84.891823 -500.95825 -507.46534 0 565900 -507.467 -507.467 -3.368523 -16.727526 -2.1952995 8.8172564 -507.467 0 566000 -507.467 -507.467 -2.7759937 -4.7720393 -1.2059042 -2.3500376 -507.467 0 566100 -507.467 -507.467 -0.0095526372 0.024827852 -0.063944165 0.010458402 -507.467 0 566200 -507.467 -507.467 -3.5742027e-05 -5.2963872e-05 -1.7569531e-05 -3.6692679e-05 -507.467 0 566209 -507.467 -507.467 7.5607641e-06 -7.0719002e-06 -5.9139192e-06 3.5668112e-05 -507.467 0 Loop time of 0.43652 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.465337466 -507.467001242 -507.467001242 Force two-norm initial, final = 0.586193 3.12585e-08 Force max component initial, final = 0.395922 2.81919e-08 Final line search alpha, max atom move = 1 2.81919e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36473 | 0.36473 | 0.36473 | 0.0 | 83.55 Neigh | 0.022434 | 0.022434 | 0.022434 | 0.0 | 5.14 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 2.97 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03591 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566209 -507.55429 -507.55429 1.4033864 554.03042 82.418651 -632.23891 -507.55429 0 566300 -507.5567 -507.5567 -52.139604 -54.91781 37.893529 -139.39453 -507.5567 0 566400 -507.55673 -507.55673 1.2776716 1.6100732 1.6271167 0.59582497 -507.55673 0 566500 -507.55673 -507.55673 -0.10110376 -0.41984542 -0.71408224 0.83061637 -507.55673 0 566600 -507.55673 -507.55673 0.077335773 0.083749697 0.096867471 0.051390152 -507.55673 0 566700 -507.55673 -507.55673 0.00054520386 0.0013111586 -0.00044151831 0.00076597126 -507.55673 0 566800 -507.55673 -507.55673 -2.3944841e-05 -3.8722027e-05 -1.1105778e-05 -2.2006718e-05 -507.55673 0 566900 -507.55673 -507.55673 -3.8252586e-08 1.058057e-07 4.4304139e-08 -2.648676e-07 -507.55673 0 566948 -507.55673 -507.55673 6.429951e-09 3.9234657e-09 6.4336401e-09 8.9327471e-09 -507.55673 0 Loop time of 0.790112 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.554294246 -507.556726361 -507.556726361 Force two-norm initial, final = 0.695629 1.67008e-11 Force max component initial, final = 0.499592 7.05932e-12 Final line search alpha, max atom move = 1 7.05932e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66325 | 0.66325 | 0.66325 | 0.0 | 83.94 Neigh | 0.037584 | 0.037584 | 0.037584 | 0.0 | 4.76 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 2.91 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.06536 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517 ave 4517 max 4517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566948 -507.65548 -507.65548 -56.998594 531.60755 60.949013 -763.55235 -507.65548 0 567000 -507.65834 -507.65834 -4.0689957 -52.731784 -13.35407 53.878866 -507.65834 0 567100 -507.65847 -507.65847 2.234762 4.95588 1.7438054 0.0046006231 -507.65847 0 567200 -507.65847 -507.65847 -0.50464553 -1.8583276 -0.64672576 0.99111672 -507.65847 0 567300 -507.65847 -507.65847 -0.22222527 0.13855418 0.62165553 -1.4268855 -507.65847 0 567400 -507.65847 -507.65847 0.04246804 -0.02209774 0.15197267 -0.0024708072 -507.65847 0 567500 -507.65847 -507.65847 0.0029328462 0.0017100006 0.0043598891 0.0027286488 -507.65847 0 567600 -507.65847 -507.65847 1.6841497e-05 -3.0737269e-06 1.9529291e-05 3.4068928e-05 -507.65847 0 567697 -507.65847 -507.65847 -1.212494e-06 -1.2445408e-06 -1.1769249e-06 -1.2160162e-06 -507.65847 0 Loop time of 0.818511 on 1 procs for 749 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 = -507.65547627 -507.658470624 -507.658470624 Force two-norm initial, final = 0.767835 1.71182e-09 Force max component initial, final = 0.603226 9.82798e-10 Final line search alpha, max atom move = 1 9.82798e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6932 | 0.6932 | 0.6932 | 0.0 | 84.69 Neigh | 0.031391 | 0.031391 | 0.031391 | 0.0 | 3.84 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.10 Other | | 0.06916 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567697 -507.76263 -507.76263 -2.7281829 593.11112 66.84972 -668.14539 -507.76263 0 567700 -507.76329 -507.76329 -1050.2369 -1241.7835 -656.73102 -1252.1963 -507.76329 0 567800 -507.7646 -507.7646 1.9821029 8.1539578 1.4072676 -3.6149166 -507.7646 0 567900 -507.7646 -507.7646 0.079811172 0.3809284 1.2949549 -1.4364498 -507.7646 0 568000 -507.7646 -507.7646 0.20181344 -0.17045823 0.24878108 0.52711746 -507.7646 0 568100 -507.7646 -507.7646 0.010451448 -0.11459618 -0.068411554 0.21436208 -507.7646 0 568200 -507.7646 -507.7646 0.00024918192 0.00046372402 0.00045925707 -0.00017543533 -507.7646 0 568300 -507.7646 -507.7646 -4.036162e-05 -4.0250743e-05 -2.2768039e-05 -5.8066079e-05 -507.7646 0 568400 -507.7646 -507.7646 -5.095997e-06 3.3005607e-06 -1.2360866e-05 -6.2276854e-06 -507.7646 0 568500 -507.7646 -507.7646 -1.2308736e-08 -5.646655e-09 -1.8536497e-08 -1.2743056e-08 -507.7646 0 568553 -507.7646 -507.7646 1.6632684e-09 1.6406615e-09 9.8487887e-10 2.3642647e-09 -507.7646 0 Loop time of 0.920285 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762632503 -507.764603406 -507.764603406 Force two-norm initial, final = 0.729821 4.74227e-12 Force max component initial, final = 0.527725 1.86771e-12 Final line search alpha, max atom move = 1 1.86771e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78647 | 0.78647 | 0.78647 | 0.0 | 85.46 Neigh | 0.027838 | 0.027838 | 0.027838 | 0.0 | 3.02 Comm | 0.026508 | 0.026508 | 0.026508 | 0.0 | 2.88 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.0784 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568553 -507.86317 -507.86317 41.89765 592.11719 83.812109 -550.23634 -507.86317 0 568600 -507.86442 -507.86442 59.843317 38.320092 52.247033 88.962827 -507.86442 0 568700 -507.86446 -507.86446 0.51912671 1.9848719 1.0039136 -1.4314054 -507.86446 0 568800 -507.86446 -507.86446 -1.4775037 -1.2528854 -1.2922199 -1.887406 -507.86446 0 568900 -507.86446 -507.86446 0.87211578 0.56831665 0.32900057 1.7190301 -507.86446 0 569000 -507.86446 -507.86446 0.012743675 0.10999227 -0.051041458 -0.020719789 -507.86446 0 569100 -507.86446 -507.86446 0.00010817357 0.00012682298 0.00012193776 7.5759978e-05 -507.86446 0 569200 -507.86446 -507.86446 1.1373842e-06 -8.491198e-07 -2.4165168e-06 6.6777892e-06 -507.86446 0 569300 -507.86446 -507.86446 -1.6473443e-08 -2.7047583e-08 -4.1369705e-08 1.8996959e-08 -507.86446 0 569386 -507.86446 -507.86446 3.7382946e-09 -1.0061409e-08 5.6955116e-09 1.5580781e-08 -507.86446 0 Loop time of 0.874638 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.863171748 -507.864462735 -507.864462735 Force two-norm initial, final = 0.657698 1.59442e-11 Force max component initial, final = 0.467613 1.2307e-11 Final line search alpha, max atom move = 1 1.2307e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75735 | 0.75735 | 0.75735 | 0.0 | 86.59 Neigh | 0.017058 | 0.017058 | 0.017058 | 0.0 | 1.95 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 2.85 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07435 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569386 -507.95101 -507.95101 11.30893 473.48056 102.25558 -541.80935 -507.95101 0 569400 -507.95206 -507.95206 -119.49008 64.360712 -234.64934 -188.1816 -507.95206 0 569500 -507.95226 -507.95226 10.121118 13.449577 2.9566216 13.957155 -507.95226 0 569600 -507.95227 -507.95227 -1.434729 -5.9981098 -1.8539337 3.5478566 -507.95227 0 569700 -507.95227 -507.95227 -0.62801656 -1.9404824 -1.0797673 1.1362001 -507.95227 0 569800 -507.95227 -507.95227 -0.028747479 0.046223096 -0.074635346 -0.057830188 -507.95227 0 569900 -507.95227 -507.95227 -0.0011599203 -0.00068187829 -0.0038315551 0.0010336725 -507.95227 0 570000 -507.95227 -507.95227 -0.00039346946 -0.00051479661 -0.00028452035 -0.00038109143 -507.95227 0 570100 -507.95227 -507.95227 1.8257687e-07 2.8558153e-06 1.301015e-07 -2.4381862e-06 -507.95227 0 570200 -507.95227 -507.95227 1.0399759e-09 1.2553923e-09 8.3803949e-09 -6.5158594e-09 -507.95227 0 570201 -507.95227 -507.95227 -2.5927422e-09 -3.5585233e-09 -3.3859193e-09 -8.337841e-10 -507.95227 0 Loop time of 0.887081 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951011457 -507.952266944 -507.952266944 Force two-norm initial, final = 0.590782 5.48213e-12 Force max component initial, final = 0.427854 2.80928e-12 Final line search alpha, max atom move = 1 2.80928e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74884 | 0.74884 | 0.74884 | 0.0 | 84.42 Neigh | 0.037888 | 0.037888 | 0.037888 | 0.0 | 4.27 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 2.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07349 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570201 -508.02456 -508.02456 -50.582184 293.42029 124.70201 -569.86885 -508.02456 0 570300 -508.02588 -508.02588 -21.395071 -9.3699004 -20.339198 -34.476114 -508.02588 0 570400 -508.02592 -508.02592 -3.708297 -2.7681179 -2.6600742 -5.6966988 -508.02592 0 570500 -508.02592 -508.02592 2.8622783 1.7334381 3.1392532 3.7141437 -508.02592 0 570600 -508.02592 -508.02592 -0.10696519 -0.082311432 -0.14262901 -0.095955128 -508.02592 0 570700 -508.02592 -508.02592 -0.00017087522 0.0012795316 0.0020659828 -0.00385814 -508.02592 0 570800 -508.02592 -508.02592 -0.00056512461 -0.00086365071 -0.00019696851 -0.00063475463 -508.02592 0 570900 -508.02592 -508.02592 -2.1799827e-07 -4.6331458e-06 2.2227965e-06 1.7563545e-06 -508.02592 0 570976 -508.02592 -508.02592 -8.9874122e-08 -1.7382845e-07 -1.7261257e-08 -7.8532657e-08 -508.02592 0 Loop time of 0.858943 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024556256 -508.025919028 -508.025919028 Force two-norm initial, final = 0.535144 1.58837e-10 Force max component initial, final = 0.449975 1.37222e-10 Final line search alpha, max atom move = 1 1.37222e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68431 | 0.68431 | 0.68431 | 0.0 | 79.67 Neigh | 0.080862 | 0.080862 | 0.080862 | 0.0 | 9.41 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 3.12 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.06607 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570976 -508.08303 -508.08303 -96.690761 87.728236 144.99154 -522.79206 -508.08303 0 571000 -508.08396 -508.08396 -49.894837 -37.622994 19.494412 -131.55593 -508.08396 0 571100 -508.08414 -508.08414 18.755744 21.125928 18.551586 16.589717 -508.08414 0 571200 -508.08415 -508.08415 0.78322789 1.6395108 0.76022035 -0.050047436 -508.08415 0 571300 -508.08415 -508.08415 -0.0124131 -0.013346673 -0.017216079 -0.0066765467 -508.08415 0 571400 -508.08415 -508.08415 -1.6960174e-06 -2.3307049e-06 -2.0013227e-06 -7.5602445e-07 -508.08415 0 571500 -508.08415 -508.08415 -2.7856664e-09 -1.7745609e-09 -7.31819e-09 7.3575165e-10 -508.08415 0 571600 -508.08415 -508.08415 1.5965266e-08 1.0954438e-08 1.3945139e-08 2.299622e-08 -508.08415 0 571684 -508.08415 -508.08415 -4.4914164e-09 -1.17013e-08 -2.7305987e-09 9.5764978e-10 -508.08415 0 Loop time of 0.773072 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083034251 -508.084150642 -508.084150642 Force two-norm initial, final = 0.452535 9.58539e-12 Force max component initial, final = 0.412753 9.23666e-12 Final line search alpha, max atom move = 1 9.23666e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 82.59 Neigh | 0.048903 | 0.048903 | 0.048903 | 0.0 | 6.33 Comm | 0.023069 | 0.023069 | 0.023069 | 0.0 | 2.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.06176 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571684 -508.12441 -508.12441 -114.59141 -127.22441 146.27274 -362.82256 -508.12441 0 571700 -508.12481 -508.12481 79.031837 93.447459 43.995817 99.652235 -508.12481 0 571800 -508.12492 -508.12492 6.80791 5.6440199 -7.2811336 22.060844 -508.12492 0 571900 -508.12493 -508.12493 1.3670118 0.30164816 2.8714374 0.92794997 -508.12493 0 572000 -508.12493 -508.12493 0.61615481 -0.014612661 1.6692558 0.1938213 -508.12493 0 572100 -508.12493 -508.12493 -0.019483067 0.057859212 -0.13317151 0.016863097 -508.12493 0 572200 -508.12493 -508.12493 -0.00013500299 -0.00019567141 -0.0005837673 0.00037442973 -508.12493 0 572300 -508.12493 -508.12493 4.9642387e-06 7.8044588e-06 -1.6337527e-05 2.3425784e-05 -508.12493 0 572400 -508.12493 -508.12493 2.8435994e-08 3.7733483e-08 6.617509e-09 4.0956991e-08 -508.12493 0 572500 -508.12493 -508.12493 6.6388327e-08 1.0983297e-07 9.7127295e-08 -7.7952877e-09 -508.12493 0 572511 -508.12493 -508.12493 -1.7245269e-08 -2.4527259e-08 -8.9996574e-09 -1.8208889e-08 -508.12493 0 Loop time of 0.965697 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.124406925 -508.124928802 -508.124928802 Force two-norm initial, final = 0.336307 3.42354e-11 Force max component initial, final = 0.286417 1.93607e-11 Final line search alpha, max atom move = 1 1.93607e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 80.30 Neigh | 0.084213 | 0.084213 | 0.084213 | 0.0 | 8.72 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 3.05 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07551 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 162 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 : 572511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572511 -508.14632 -508.14632 -126.35493 -357.0126 119.86224 -141.91444 -508.14632 0 572600 -508.14642 -508.14642 1.6148512 -2.1627888 0.28042922 6.7269132 -508.14642 0 572700 -508.14642 -508.14642 2.1091906 3.8418709 4.7947956 -2.3090946 -508.14642 0 572800 -508.14642 -508.14642 0.23680726 0.38002209 0.024423929 0.30597576 -508.14642 0 572900 -508.14642 -508.14642 -0.013880885 0.0052874451 -0.011989258 -0.034940842 -508.14642 0 573000 -508.14642 -508.14642 -4.0298301e-05 -8.0131328e-05 -3.1127406e-05 -9.63617e-06 -508.14642 0 573100 -508.14642 -508.14642 5.4569051e-07 5.7097079e-07 6.1123805e-07 4.5486269e-07 -508.14642 0 573200 -508.14642 -508.14642 8.2580653e-09 1.987787e-08 7.2592739e-10 4.1703984e-09 -508.14642 0 573300 -508.14642 -508.14642 1.7692434e-10 6.4755354e-09 2.4572292e-09 -8.4019916e-09 -508.14642 0 573356 -508.14642 -508.14642 -5.4358185e-10 6.46905e-10 -3.5219912e-09 1.2443407e-09 -508.14642 0 Loop time of 0.902539 on 1 procs for 845 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.146318013 -508.146421607 -508.146421607 Force two-norm initial, final = 0.319441 3.28911e-12 Force max component initial, final = 0.281799 2.7795e-12 Final line search alpha, max atom move = 1 2.7795e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7897 | 0.7897 | 0.7897 | 0.0 | 87.50 Neigh | 0.010488 | 0.010488 | 0.010488 | 0.0 | 1.16 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 2.76 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.07637 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573356 -508.14805 -508.14805 -119.19113 -528.77728 99.195676 72.0082 -508.14805 0 573400 -508.14815 -508.14815 2.6529522 -0.1637595 3.5807542 4.5418619 -508.14815 0 573500 -508.14815 -508.14815 -0.41630925 -0.16637426 -0.93509758 -0.1474559 -508.14815 0 573600 -508.14815 -508.14815 -0.0072980331 -0.0039639413 -0.010867424 -0.0070627344 -508.14815 0 573700 -508.14815 -508.14815 -0.053329142 -0.042748974 -0.052108211 -0.065130242 -508.14815 0 573800 -508.14815 -508.14815 -1.1728505e-05 -2.5491006e-05 1.77569e-07 -9.8720787e-06 -508.14815 0 573900 -508.14815 -508.14815 -4.373614e-08 -4.1666406e-08 -4.957151e-08 -3.9970504e-08 -508.14815 0 573919 -508.14815 -508.14815 -1.4333255e-08 -1.5847011e-08 -1.3864952e-08 -1.3287803e-08 -508.14815 0 Loop time of 0.596759 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.148054748 -508.148146933 -508.148146933 Force two-norm initial, final = 0.429282 2.45808e-11 Force max component initial, final = 0.417341 1.25094e-11 Final line search alpha, max atom move = 1 1.25094e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52539 | 0.52539 | 0.52539 | 0.0 | 88.04 Neigh | 0.0038233 | 0.0038233 | 0.0038233 | 0.0 | 0.64 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 2.72 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05054 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573919 -508.12983 -508.12983 -101.63692 -603.96922 90.671823 208.38665 -508.12983 0 574000 -508.13007 -508.13007 1.0726741 1.0254751 1.847386 0.3451611 -508.13007 0 574100 -508.13007 -508.13007 -0.059746825 0.73416098 -1.1099811 0.19657966 -508.13007 0 574200 -508.13007 -508.13007 0.066846669 -0.2579028 0.3374204 0.1210224 -508.13007 0 574300 -508.13007 -508.13007 0.037660685 0.10229441 0.060550804 -0.049863156 -508.13007 0 574388 -508.13007 -508.13007 -1.0805694e-05 0.00015249901 -0.00014638207 -3.8534028e-05 -508.13007 0 Loop time of 0.508431 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.129826439 -508.130066821 -508.130066821 Force two-norm initial, final = 0.512389 2.37506e-07 Force max component initial, final = 0.476659 1.20381e-07 Final line search alpha, max atom move = 1 1.20381e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44411 | 0.44411 | 0.44411 | 0.0 | 87.35 Neigh | 0.0062804 | 0.0062804 | 0.0062804 | 0.0 | 1.24 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.10 Other | | 0.04353 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574388 -508.09129 -508.09129 -100.77012 -641.33284 88.381514 250.64098 -508.09129 0 574400 -508.09154 -508.09154 19.528706 30.995083 11.679076 15.911958 -508.09154 0 574500 -508.09158 -508.09158 -0.50317309 -0.91899376 -0.61693018 0.026404662 -508.09158 0 574600 -508.09158 -508.09158 -0.043696004 -0.067018902 -0.05719088 -0.0068782311 -508.09158 0 574700 -508.09158 -508.09158 -0.024548413 0.010050797 -0.062546584 -0.021149451 -508.09158 0 574800 -508.09158 -508.09158 -0.00013709656 -0.00012767563 -0.00015406356 -0.00012955049 -508.09158 0 574871 -508.09158 -508.09158 -3.9421359e-08 -1.1235815e-07 3.3588156e-08 -3.9494087e-08 -508.09158 0 Loop time of 0.504048 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 = -508.091287289 -508.091578613 -508.091578613 Force two-norm initial, final = 0.551577 1.6326e-10 Force max component initial, final = 0.506127 8.86918e-11 Final line search alpha, max atom move = 1 8.86918e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4386 | 0.4386 | 0.4386 | 0.0 | 87.02 Neigh | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 1.68 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 2.75 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04254 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574871 -508.03199 -508.03199 -86.667713 -642.34956 100.82792 281.5185 -508.03199 0 574900 -508.0323 -508.0323 6.3712474 -31.306615 52.059505 -1.6391482 -508.0323 0 575000 -508.03232 -508.03232 2.3876206 4.0105904 2.1096252 1.0426462 -508.03232 0 575100 -508.03232 -508.03232 0.0043141503 0.006575494 -0.00058924192 0.006956199 -508.03232 0 575200 -508.03232 -508.03232 0.00012034071 0.00012537551 5.726208e-05 0.00017838455 -508.03232 0 575300 -508.03232 -508.03232 -9.2950843e-08 -4.4958346e-08 -9.0810539e-08 -1.4308364e-07 -508.03232 0 575381 -508.03232 -508.03232 9.0266766e-10 1.541235e-09 -4.3282183e-10 1.5995898e-09 -508.03232 0 Loop time of 0.534309 on 1 procs for 510 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 = -508.031985911 -508.032317612 -508.032317612 Force two-norm initial, final = 0.563572 5.71283e-12 Force max component initial, final = 0.506909 1.35223e-12 Final line search alpha, max atom move = 1 1.35223e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45872 | 0.45872 | 0.45872 | 0.0 | 85.85 Neigh | 0.015835 | 0.015835 | 0.015835 | 0.0 | 2.96 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 2.83 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04404 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575381 -507.95496 -507.95496 -4.6211044 -549.56805 127.23394 408.4708 -507.95496 0 575400 -507.95552 -507.95552 99.501954 108.27354 111.39836 78.833964 -507.95552 0 575500 -507.95559 -507.95559 -0.46127782 3.7045083 -1.6287805 -3.4595613 -507.95559 0 575600 -507.95559 -507.95559 -4.6538614 -7.164362 -2.4450816 -4.3521407 -507.95559 0 575700 -507.95559 -507.95559 0.050342287 0.33555686 -0.089035733 -0.095494266 -507.95559 0 575800 -507.95559 -507.95559 -0.00026885258 -0.00024193524 -0.00025039893 -0.00031422358 -507.95559 0 575900 -507.95559 -507.95559 1.0065669e-06 9.905959e-07 1.7561836e-06 2.7292135e-07 -507.95559 0 576000 -507.95559 -507.95559 2.3092317e-08 -5.7543023e-08 1.1801536e-07 8.8046122e-09 -507.95559 0 576031 -507.95559 -507.95559 -3.2852808e-09 -3.8498575e-09 -5.4961358e-09 -5.0984903e-10 -507.95559 0 Loop time of 0.705553 on 1 procs for 650 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 = -507.954958012 -507.955586557 -507.955586557 Force two-norm initial, final = 0.559529 9.93065e-12 Force max component initial, final = 0.433677 4.33677e-12 Final line search alpha, max atom move = 1 4.33677e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60798 | 0.60798 | 0.60798 | 0.0 | 86.17 Neigh | 0.017513 | 0.017513 | 0.017513 | 0.0 | 2.48 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 2.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.05941 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576031 -507.8703 -507.8703 156.28628 -330.76708 150.05964 649.56628 -507.8703 0 576100 -507.87184 -507.87184 29.406485 27.299617 23.795137 37.1247 -507.87184 0 576200 -507.87187 -507.87187 -0.77495728 0.074558555 -0.070100499 -2.3293299 -507.87187 0 576300 -507.87187 -507.87187 -1.5100359 -0.81905246 -2.0614028 -1.6496525 -507.87187 0 576400 -507.87187 -507.87187 -1.6257496 -0.95130786 -2.257879 -1.668062 -507.87187 0 576500 -507.87187 -507.87187 0.00073707944 0.020267395 -0.012721756 -0.0053344008 -507.87187 0 576600 -507.87187 -507.87187 7.6298488e-05 6.1200171e-05 4.92957e-05 0.00011839959 -507.87187 0 576700 -507.87187 -507.87187 7.6401094e-08 -2.7895387e-07 2.2923676e-07 2.7892039e-07 -507.87187 0 576800 -507.87187 -507.87187 1.5379479e-09 -2.8107395e-08 2.5674955e-08 7.046284e-09 -507.87187 0 576861 -507.87187 -507.87187 -2.5306329e-09 -6.0534377e-09 2.8177681e-09 -4.3562291e-09 -507.87187 0 Loop time of 0.969628 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870304248 -507.871874306 -507.871874306 Force two-norm initial, final = 0.611019 6.86986e-12 Force max component initial, final = 0.512601 4.77847e-12 Final line search alpha, max atom move = 1 4.77847e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76807 | 0.76807 | 0.76807 | 0.0 | 79.21 Neigh | 0.095078 | 0.095078 | 0.095078 | 0.0 | 9.81 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 3.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.07509 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 196 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 : 576861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576861 -507.79217 -507.79217 235.70278 -171.28502 143.53255 734.8608 -507.79217 0 576900 -507.7941 -507.7941 -5.7116568 -6.9019013 -12.913282 2.6802126 -507.7941 0 577000 -507.79416 -507.79416 1.9572433 0.66550735 4.0737289 1.1324935 -507.79416 0 577100 -507.79416 -507.79416 0.054646424 -1.2969445 2.8952285 -1.4343447 -507.79416 0 577200 -507.79416 -507.79416 -0.33433172 -2.3249 1.4139018 -0.091996975 -507.79416 0 577300 -507.79416 -507.79416 -0.071643848 -0.12302397 -0.18885898 0.096951403 -507.79416 0 577400 -507.79416 -507.79416 -0.01143445 0.049561076 -0.094775983 0.010911558 -507.79416 0 577500 -507.79416 -507.79416 0.059874379 0.13132739 -0.016053651 0.064349393 -507.79416 0 577600 -507.79416 -507.79416 0.032802754 -0.038247839 0.095682635 0.040973466 -507.79416 0 577700 -507.79416 -507.79416 1.7214376e-07 2.0518207e-06 1.3594028e-06 -2.8947922e-06 -507.79416 0 577800 -507.79416 -507.79416 -2.5313079e-08 -2.1075048e-08 -3.2915495e-08 -2.1948695e-08 -507.79416 0 577884 -507.79416 -507.79416 -5.1673902e-09 -8.0459745e-09 -3.1162503e-09 -4.339946e-09 -507.79416 0 Loop time of 1.04373 on 1 procs for 1023 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 = -507.79217494 -507.794158801 -507.794158801 Force two-norm initial, final = 0.634529 9.80712e-12 Force max component initial, final = 0.58 6.35229e-12 Final line search alpha, max atom move = 1 6.35229e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90384 | 0.90384 | 0.90384 | 0.0 | 86.60 Neigh | 0.020681 | 0.020681 | 0.020681 | 0.0 | 1.98 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 2.84 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.10 Other | | 0.08835 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577884 -507.72716 -507.72716 225.17612 -79.488634 122.14665 632.87033 -507.72716 0 577900 -507.72838 -507.72838 27.40711 41.799932 8.0603086 32.361089 -507.72838 0 578000 -507.7286 -507.7286 -3.8387595 -9.1480915 -16.478096 14.109909 -507.7286 0 578100 -507.7286 -507.7286 -0.058600581 0.99853675 0.31708105 -1.4914195 -507.7286 0 578200 -507.7286 -507.7286 0.35055248 0.17505285 -0.31100955 1.1876141 -507.7286 0 578300 -507.7286 -507.7286 -0.024824916 -0.022367557 -0.026275505 -0.025831685 -507.7286 0 578400 -507.7286 -507.7286 -0.00045940203 -0.00050987731 -0.00053563547 -0.0003326933 -507.7286 0 578500 -507.7286 -507.7286 -1.783041e-06 -2.1953704e-06 -2.5643947e-06 -5.893579e-07 -507.7286 0 578600 -507.7286 -507.7286 -8.3413016e-08 1.0178921e-08 -3.6658294e-07 1.0616496e-07 -507.7286 0 578664 -507.7286 -507.7286 -3.257372e-09 -5.9240316e-09 -4.6095222e-09 7.6143778e-10 -507.7286 0 Loop time of 0.824062 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.727155398 -507.728603778 -507.728603778 Force two-norm initial, final = 0.535797 1.00533e-11 Force max component initial, final = 0.499615 4.67784e-12 Final line search alpha, max atom move = 1 4.67784e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70697 | 0.70697 | 0.70697 | 0.0 | 85.79 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 2.72 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 2.86 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.0701 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578664 -507.67809 -507.67809 204.51192 23.642232 95.865618 494.0279 -507.67809 0 578700 -507.67887 -507.67887 17.682006 17.906887 0.68061233 34.458518 -507.67887 0 578800 -507.67894 -507.67894 0.41109784 3.5592681 -0.701837 -1.6241376 -507.67894 0 578900 -507.67894 -507.67894 2.202622 2.0566361 2.2870888 2.2641412 -507.67894 0 579000 -507.67894 -507.67894 -0.43903791 -0.35901553 0.18225053 -1.1403487 -507.67894 0 579100 -507.67894 -507.67894 0.1006368 0.107166 0.11442325 0.080321147 -507.67894 0 579200 -507.67894 -507.67894 -0.0012506469 -8.8439763e-05 -0.0021918633 -0.0014716378 -507.67894 0 579300 -507.67894 -507.67894 1.0670399e-05 1.0395264e-05 5.4939634e-06 1.6121969e-05 -507.67894 0 579362 -507.67894 -507.67894 -2.2149716e-07 4.1438618e-06 -1.1342985e-06 -3.6740547e-06 -507.67894 0 Loop time of 0.716876 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.678090188 -507.678942229 -507.678942229 Force two-norm initial, final = 0.413947 5.10546e-09 Force max component initial, final = 0.390094 3.27268e-09 Final line search alpha, max atom move = 1 3.27268e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60948 | 0.60948 | 0.60948 | 0.0 | 85.02 Neigh | 0.026162 | 0.026162 | 0.026162 | 0.0 | 3.65 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 2.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.05958 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579362 -507.64683 -507.64683 131.34845 31.821104 55.28293 306.9413 -507.64683 0 579400 -507.64711 -507.64711 49.370404 71.053723 69.304026 7.7534613 -507.64711 0 579500 -507.64713 -507.64713 -0.23117053 -0.099085174 -0.68883924 0.094412835 -507.64713 0 579600 -507.64713 -507.64713 -0.14434837 0.55910858 -0.082240003 -0.90991369 -507.64713 0 579700 -507.64713 -507.64713 -0.022270961 -0.079542238 -0.11879526 0.13152462 -507.64713 0 579800 -507.64713 -507.64713 0.012397314 -0.024521272 0.023252674 0.038460539 -507.64713 0 579801 -507.64713 -507.64713 0.0059525851 -0.039204525 0.25849484 -0.20143256 -507.64713 0 Loop time of 0.458225 on 1 procs for 439 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 = -507.646834845 -507.647133576 -507.647133576 Force two-norm initial, final = 0.255481 0.00026138 Force max component initial, final = 0.242416 0.00020418 Final line search alpha, max atom move = 1 0.00020418 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38425 | 0.38425 | 0.38425 | 0.0 | 83.86 Neigh | 0.021874 | 0.021874 | 0.021874 | 0.0 | 4.77 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 2.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.03807 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579801 -507.63306 -507.63306 30.010047 -8.2190082 5.4088527 92.840296 -507.63306 0 579900 -507.63309 -507.63309 -0.65298575 -2.514389 0.27959335 0.27583839 -507.63309 0 580000 -507.63309 -507.63309 -1.8877801 -2.0257447 0.36835876 -4.0059545 -507.63309 0 580100 -507.63309 -507.63309 -0.12393162 0.18996002 -0.61796665 0.056211766 -507.63309 0 580200 -507.63309 -507.63309 -0.034785969 0.71320546 -0.257527 -0.56003637 -507.63309 0 580300 -507.63309 -507.63309 0.00072926796 -0.0073361883 -0.00050977154 0.010033764 -507.63309 0 580400 -507.63309 -507.63309 -6.7474762e-05 -3.272867e-05 -9.1969479e-05 -7.7726135e-05 -507.63309 0 580500 -507.63309 -507.63309 6.5165096e-07 1.0725813e-06 1.2554632e-06 -3.7309163e-07 -507.63309 0 580600 -507.63309 -507.63309 -1.1073541e-08 3.5202136e-08 3.483954e-09 -7.1906711e-08 -507.63309 0 580661 -507.63309 -507.63309 -5.485101e-09 -9.1642701e-10 -2.5082728e-09 -1.3030603e-08 -507.63309 0 Loop time of 0.869522 on 1 procs for 860 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 = -507.633061085 -507.633088888 -507.633088888 Force two-norm initial, final = 0.0757469 1.12454e-11 Force max component initial, final = 0.0733332 1.02926e-11 Final line search alpha, max atom move = 1 1.02926e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76505 | 0.76505 | 0.76505 | 0.0 | 87.98 Neigh | 0.0032978 | 0.0032978 | 0.0032978 | 0.0 | 0.38 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 2.80 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.07586 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580661 -507.63727 -507.63727 -76.220348 -47.949511 -49.500986 -131.21055 -507.63727 0 580700 -507.63743 -507.63743 0.48474103 2.786363 -1.7001639 0.36802403 -507.63743 0 580800 -507.63744 -507.63744 -0.17345729 0.41548681 -0.54056533 -0.39529336 -507.63744 0 580900 -507.63744 -507.63744 1.1667212 1.997403 0.39683557 1.105925 -507.63744 0 581000 -507.63744 -507.63744 0.014709916 -0.13091881 0.12381822 0.051230345 -507.63744 0 581100 -507.63744 -507.63744 0.00010671842 0.00064941409 0.00048264528 -0.00081190412 -507.63744 0 581200 -507.63744 -507.63744 0.00047659128 0.00044331543 0.00035833966 0.00062811874 -507.63744 0 581300 -507.63744 -507.63744 -9.5215273e-05 -0.00025189488 -0.00017666407 0.00014291313 -507.63744 0 581400 -507.63744 -507.63744 7.3754492e-07 -7.4607704e-07 -6.5238833e-07 3.6111001e-06 -507.63744 0 581500 -507.63744 -507.63744 -2.0115901e-08 7.2967313e-08 -7.1700454e-08 -6.1614561e-08 -507.63744 0 581527 -507.63744 -507.63744 -1.0266813e-09 -2.6415297e-09 5.9556671e-10 -1.0340809e-09 -507.63744 0 Loop time of 0.888451 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.637269673 -507.637438906 -507.637438906 Force two-norm initial, final = 0.130008 3.94349e-12 Force max component initial, final = 0.103644 2.08645e-12 Final line search alpha, max atom move = 1 2.08645e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77291 | 0.77291 | 0.77291 | 0.0 | 87.00 Neigh | 0.012958 | 0.012958 | 0.012958 | 0.0 | 1.46 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 2.83 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.07642 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581527 -507.66071 -507.66071 -153.52827 -25.601158 -100.5827 -334.40094 -507.66071 0 581600 -507.66137 -507.66137 3.982882 30.329829 -21.809137 3.4279537 -507.66137 0 581700 -507.66138 -507.66138 -1.5574758 -1.2898023 -1.7576375 -1.6249876 -507.66138 0 581800 -507.66138 -507.66138 0.32428248 -0.11834864 1.1568856 -0.06568957 -507.66138 0 581900 -507.66138 -507.66138 0.089953124 0.10969364 0.070777725 0.08938801 -507.66138 0 582000 -507.66138 -507.66138 0.0066835469 0.0072676924 0.0056846714 0.007098277 -507.66138 0 582100 -507.66138 -507.66138 1.2586493e-05 2.3596049e-05 -3.5130161e-05 4.9293593e-05 -507.66138 0 582200 -507.66138 -507.66138 6.4412364e-05 8.8426342e-05 6.9140893e-05 3.5669859e-05 -507.66138 0 582300 -507.66138 -507.66138 9.5354117e-08 7.1055697e-08 7.6303129e-08 1.3870352e-07 -507.66138 0 582389 -507.66138 -507.66138 -4.8005346e-10 1.5681203e-09 -1.25002e-09 -1.7582607e-09 -507.66138 0 Loop time of 0.880135 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660712745 -507.661379512 -507.661379512 Force two-norm initial, final = 0.296078 3.8809e-12 Force max component initial, final = 0.264123 1.38868e-12 Final line search alpha, max atom move = 1 1.38868e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75714 | 0.75714 | 0.75714 | 0.0 | 86.03 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 2.57 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.10 Other | | 0.07403 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582389 -507.70287 -507.70287 -175.45947 95.736056 -138.7484 -483.36606 -507.70287 0 582400 -507.70391 -507.70391 -70.605054 -77.149952 -100.38924 -34.275965 -507.70391 0 582500 -507.70413 -507.70413 -23.235404 -33.814202 -33.810599 -2.0814105 -507.70413 0 582600 -507.70415 -507.70415 -9.4929684 -15.800944 -13.6848 1.0068384 -507.70415 0 582700 -507.70416 -507.70416 2.1261735 2.7128469 2.4876208 1.1780529 -507.70416 0 582800 -507.70416 -507.70416 -0.10757159 0.59151997 0.19769885 -1.1119336 -507.70416 0 582900 -507.70416 -507.70416 -0.025194584 -0.21080059 0.31390317 -0.17868633 -507.70416 0 583000 -507.70416 -507.70416 -0.15387926 -0.14800323 -0.32060192 0.0069673694 -507.70416 0 583100 -507.70416 -507.70416 -0.0012787236 0.0016513308 -0.0026324981 -0.0028550035 -507.70416 0 583200 -507.70416 -507.70416 1.1358401e-05 -2.3228895e-05 6.2907572e-05 -5.6034746e-06 -507.70416 0 583300 -507.70416 -507.70416 4.4356849e-10 1.1474129e-09 8.1813758e-10 -6.34845e-10 -507.70416 0 583312 -507.70416 -507.70416 -4.7576058e-09 -5.3594083e-09 -4.5967098e-09 -4.3166993e-09 -507.70416 0 Loop time of 1.14692 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.702874234 -507.704157675 -507.704157675 Force two-norm initial, final = 0.429189 8e-12 Force max component initial, final = 0.381712 4.23122e-12 Final line search alpha, max atom move = 1 4.23122e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8732 | 0.8732 | 0.8732 | 0.0 | 76.13 Neigh | 0.14445 | 0.14445 | 0.14445 | 0.0 | 12.59 Comm | 0.037967 | 0.037967 | 0.037967 | 0.0 | 3.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.09 Other | | 0.09006 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 284 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583312 -507.76157 -507.76157 -184.71299 207.35882 -170.8902 -590.60757 -507.76157 0 583400 -507.76337 -507.76337 -2.7080924 -40.14027 36.539963 -4.5239699 -507.76337 0 583500 -507.76344 -507.76344 -0.24364384 7.0459397 -8.7913551 1.0144838 -507.76344 0 583600 -507.76344 -507.76344 -0.60774929 -2.5067327 1.4386957 -0.75521092 -507.76344 0 583700 -507.76344 -507.76344 -2.343972 -4.5732542 -0.33222659 -2.1264352 -507.76344 0 583800 -507.76344 -507.76344 0.00088423024 0.0028172376 0.00080533206 -0.00096987898 -507.76344 0 583900 -507.76344 -507.76344 3.2764835e-06 -0.00067034063 -0.0015622128 0.0022423829 -507.76344 0 584000 -507.76344 -507.76344 -7.1603111e-08 8.8002807e-06 9.2246761e-06 -1.8239766e-05 -507.76344 0 584100 -507.76344 -507.76344 -2.5127797e-08 -5.5826588e-08 -3.0756408e-08 1.1199605e-08 -507.76344 0 584188 -507.76344 -507.76344 9.5050825e-10 2.1859989e-09 -1.5010571e-09 2.1665829e-09 -507.76344 0 Loop time of 0.897302 on 1 procs for 876 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 = -507.761572509 -507.763443115 -507.763443115 Force two-norm initial, final = 0.54098 4.42947e-12 Force max component initial, final = 0.466292 1.7253e-12 Final line search alpha, max atom move = 1 1.7253e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7492 | 0.7492 | 0.7492 | 0.0 | 83.49 Neigh | 0.047039 | 0.047039 | 0.047039 | 0.0 | 5.24 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07327 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 104 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 : 584188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584188 -507.83222 -507.83222 -109.12848 386.85113 -185.32972 -528.90685 -507.83222 0 584200 -507.83343 -507.83343 38.673452 55.165957 54.076173 6.7782261 -507.83343 0 584300 -507.83368 -507.83368 -6.1593531 -14.364017 3.4196791 -7.5337213 -507.83368 0 584400 -507.83368 -507.83368 -0.55777057 -0.64114995 0.063246431 -1.0954082 -507.83368 0 584500 -507.83368 -507.83368 -0.10642384 0.17786284 -0.16814373 -0.32899063 -507.83368 0 584600 -507.83368 -507.83368 0.16242905 -0.10156768 0.19101256 0.39784226 -507.83368 0 584700 -507.83368 -507.83368 0.003172319 0.020305112 -0.0065085305 -0.0042796249 -507.83368 0 584800 -507.83368 -507.83368 0.0015813209 0.00094090306 0.0020221431 0.0017809165 -507.83368 0 584900 -507.83368 -507.83368 1.1170197e-07 -5.0795681e-07 -4.5627951e-07 1.2993422e-06 -507.83368 0 584985 -507.83368 -507.83368 -3.4471619e-08 -7.3816966e-08 -1.936599e-08 -1.0231902e-08 -507.83368 0 Loop time of 0.841586 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.832224702 -507.833676683 -507.833676683 Force two-norm initial, final = 0.560164 6.60102e-11 Force max component initial, final = 0.417473 5.82446e-11 Final line search alpha, max atom move = 1 5.82446e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71883 | 0.71883 | 0.71883 | 0.0 | 85.41 Neigh | 0.025671 | 0.025671 | 0.025671 | 0.0 | 3.05 Comm | 0.024366 | 0.024366 | 0.024366 | 0.0 | 2.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.11 Other | | 0.07165 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584985 -507.90165 -507.90165 51.998461 629.15436 -160.8553 -312.30368 -507.90165 0 585000 -507.90213 -507.90213 -82.106077 -42.99365 -156.43463 -46.889953 -507.90213 0 585100 -507.9022 -507.9022 1.2018484 0.81023702 1.8989279 0.8963803 -507.9022 0 585200 -507.9022 -507.9022 -0.0091642431 0.01194131 -0.053384292 0.013950253 -507.9022 0 585300 -507.9022 -507.9022 -0.14082475 -0.12218253 -0.15025529 -0.15003642 -507.9022 0 585400 -507.9022 -507.9022 2.0713291e-06 0.00020068575 0.00018177536 -0.00037624712 -507.9022 0 585500 -507.9022 -507.9022 -2.8997677e-09 1.9958861e-09 3.1684165e-08 -4.2379354e-08 -507.9022 0 585600 -507.9022 -507.9022 8.2562768e-09 8.7841863e-09 -2.120549e-09 1.8105193e-08 -507.9022 0 585700 -507.9022 -507.9022 1.8343221e-10 -2.6836494e-09 -2.2583214e-09 5.4922674e-09 -507.9022 0 585800 -507.9022 -507.9022 3.3737619e-10 -1.4056285e-09 -2.2437626e-09 4.6615197e-09 -507.9022 0 585810 -507.9022 -507.9022 2.5000246e-09 3.5658993e-09 3.1362465e-10 3.6205499e-09 -507.9022 0 Loop time of 0.863324 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.901645356 -507.902197904 -507.902197904 Force two-norm initial, final = 0.576171 4.30454e-12 Force max component initial, final = 0.496517 2.85766e-12 Final line search alpha, max atom move = 1 2.85766e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75172 | 0.75172 | 0.75172 | 0.0 | 87.07 Neigh | 0.01214 | 0.01214 | 0.01214 | 0.0 | 1.41 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 2.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07442 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585810 -507.95909 -507.95909 121.97711 710.83848 -120.76768 -224.13948 -507.95909 0 585900 -507.95941 -507.95941 -4.004364 -12.194366 -4.6516175 4.8328918 -507.95941 0 586000 -507.95941 -507.95941 1.1577966 2.0466159 2.8961126 -1.4693387 -507.95941 0 586100 -507.95941 -507.95941 -0.60338858 -1.527122 -1.2684563 0.98541259 -507.95941 0 586200 -507.95941 -507.95941 -0.51730214 -0.087764008 -0.16535859 -1.2987838 -507.95941 0 586300 -507.95941 -507.95941 -0.0019401524 -0.0025805985 -0.0028901715 -0.00034968718 -507.95941 0 586400 -507.95941 -507.95941 -3.9406803e-05 0.00014956387 -0.00015306865 -0.00011471562 -507.95941 0 586500 -507.95941 -507.95941 -0.00010128996 -4.1336265e-07 -9.2926457e-05 -0.00021053006 -507.95941 0 586600 -507.95941 -507.95941 5.1210585e-08 -1.4000396e-08 1.193485e-07 4.8283654e-08 -507.95941 0 586700 -507.95941 -507.95941 -2.5687056e-09 -6.8290802e-11 6.6692589e-10 -8.3047518e-09 -507.95941 0 586740 -507.95941 -507.95941 -1.8583819e-09 -2.7138328e-09 5.5961197e-10 -3.420925e-09 -507.95941 0 Loop time of 0.959389 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.959091079 -507.959411806 -507.959411806 Force two-norm initial, final = 0.598917 3.81835e-12 Force max component initial, final = 0.560965 2.70011e-12 Final line search alpha, max atom move = 1 2.70011e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8328 | 0.8328 | 0.8328 | 0.0 | 86.80 Neigh | 0.015917 | 0.015917 | 0.015917 | 0.0 | 1.66 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 2.84 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.08233 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586740 -508.00183 -508.00183 129.34105 684.82232 -88.985017 -207.81416 -508.00183 0 586800 -508.00211 -508.00211 -7.4715195 -11.48401 -5.4419947 -5.4885538 -508.00211 0 586900 -508.00212 -508.00212 0.89447753 0.40756293 2.053304 0.22256562 -508.00212 0 587000 -508.00212 -508.00212 -0.31108037 -2.1137222 1.1373465 0.043134599 -508.00212 0 587100 -508.00212 -508.00212 0.18906832 -1.64117 0.35694851 1.8514264 -508.00212 0 587200 -508.00212 -508.00212 -0.0064602005 -0.010347631 -0.0037268247 -0.005306146 -508.00212 0 587300 -508.00212 -508.00212 -2.5174794e-06 5.9748913e-05 -2.7959713e-05 -3.9341638e-05 -508.00212 0 587400 -508.00212 -508.00212 -1.0999568e-08 -9.4029441e-09 -1.4552731e-08 -9.0430283e-09 -508.00212 0 587500 -508.00212 -508.00212 -5.8684007e-10 -5.3533895e-10 -2.1429252e-09 9.1774398e-10 -508.00212 0 587600 -508.00212 -508.00212 5.2060729e-10 1.851167e-10 2.1488759e-09 -7.721707e-10 -508.00212 0 587623 -508.00212 -508.00212 4.4324142e-09 1.2930627e-08 8.4909977e-11 2.8170614e-10 -508.00212 0 Loop time of 0.928177 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001829486 -508.002121085 -508.002121085 Force two-norm initial, final = 0.571798 1.02598e-11 Force max component initial, final = 0.540446 1.02018e-11 Final line search alpha, max atom move = 1 1.02018e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79884 | 0.79884 | 0.79884 | 0.0 | 86.07 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.44 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.86 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.07903 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587623 -508.0299 -508.0299 123.90183 610.98958 -69.177123 -170.10696 -508.0299 0 587700 -508.03013 -508.03013 -20.777506 -27.499386 -13.174188 -21.658945 -508.03013 0 587800 -508.03013 -508.03013 -0.6176265 -0.49711252 -0.47939939 -0.87636758 -508.03013 0 587900 -508.03013 -508.03013 0.82842733 0.91801014 0.045777317 1.5214945 -508.03013 0 588000 -508.03013 -508.03013 -0.0005517258 0.00070707828 0.00045791996 -0.0028201756 -508.03013 0 588100 -508.03013 -508.03013 -7.2381453e-06 6.5502263e-06 -1.578132e-05 -1.2483342e-05 -508.03013 0 588200 -508.03013 -508.03013 2.5400111e-08 9.2430654e-09 -1.0711083e-08 7.7668351e-08 -508.03013 0 588300 -508.03013 -508.03013 -4.8110565e-09 -1.3659945e-08 -7.7996779e-10 6.7432043e-12 -508.03013 0 588312 -508.03013 -508.03013 -4.6443344e-10 2.8678241e-09 -2.4665709e-09 -1.7945536e-09 -508.03013 0 Loop time of 0.75394 on 1 procs for 689 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 = -508.029904003 -508.030128182 -508.030128182 Force two-norm initial, final = 0.50574 4.74822e-12 Force max component initial, final = 0.482191 2.26275e-12 Final line search alpha, max atom move = 1 2.26275e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6389 | 0.6389 | 0.6389 | 0.0 | 84.74 Neigh | 0.027617 | 0.027617 | 0.027617 | 0.0 | 3.66 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.06474 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588312 -508.04313 -508.04313 120.88195 485.88139 -59.557658 -63.677886 -508.04313 0 588400 -508.0432 -508.0432 2.6173361 0.08185945 0.99751719 6.7726315 -508.0432 0 588500 -508.0432 -508.0432 0.45856238 1.6484136 1.8870282 -2.1597547 -508.0432 0 588600 -508.0432 -508.0432 -0.65484394 -0.16606515 0.35571123 -2.1541779 -508.0432 0 588700 -508.0432 -508.0432 0.025549778 0.023542705 0.085471645 -0.032365017 -508.0432 0 588800 -508.0432 -508.0432 0.033257891 0.0410725 0.018267882 0.04043329 -508.0432 0 588900 -508.0432 -508.0432 0.00058537995 0.00022611523 0.0009424502 0.00058757441 -508.0432 0 589000 -508.0432 -508.0432 2.3799768e-05 3.315336e-05 2.6885491e-05 1.1360451e-05 -508.0432 0 589100 -508.0432 -508.0432 2.3531221e-08 1.7876719e-07 2.3933679e-07 -3.4751032e-07 -508.0432 0 589109 -508.0432 -508.0432 -5.731461e-09 -2.3845384e-08 1.0565332e-09 5.5944675e-09 -508.0432 0 Loop time of 0.815345 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043132821 -508.043203284 -508.043203284 Force two-norm initial, final = 0.390131 3.51898e-11 Force max component initial, final = 0.383467 1.88164e-11 Final line search alpha, max atom move = 1 1.88164e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7065 | 0.7065 | 0.7065 | 0.0 | 86.65 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 1.88 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 2.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.06952 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589109 -508.04013 -508.04013 105.38418 277.67002 -68.785306 107.26784 -508.04013 0 589200 -508.04023 -508.04023 0.58263912 0.97881394 -2.4598792 3.2289826 -508.04023 0 589300 -508.04023 -508.04023 -0.40780441 0.4102464 -0.022390881 -1.6112688 -508.04023 0 589400 -508.04023 -508.04023 -0.14511865 -0.36078992 -0.073400358 -0.0011656649 -508.04023 0 589500 -508.04023 -508.04023 -0.011224344 -0.02036678 0.0066414692 -0.019947721 -508.04023 0 589600 -508.04023 -508.04023 -9.8442627e-06 1.6140878e-05 2.4360495e-05 -7.0034161e-05 -508.04023 0 589700 -508.04023 -508.04023 -3.7387532e-07 4.296393e-08 7.4864628e-07 -1.9132362e-06 -508.04023 0 589800 -508.04023 -508.04023 1.2405234e-08 -2.647394e-08 6.000228e-08 3.6873633e-09 -508.04023 0 589833 -508.04023 -508.04023 -7.3510052e-10 -1.2663382e-09 -2.2033434e-09 1.26438e-09 -508.04023 0 Loop time of 0.741589 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04013198 -508.040227199 -508.040227199 Force two-norm initial, final = 0.243913 2.97421e-12 Force max component initial, final = 0.219154 1.73926e-12 Final line search alpha, max atom move = 1 1.73926e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65189 | 0.65189 | 0.65189 | 0.0 | 87.90 Neigh | 0.0039978 | 0.0039978 | 0.0039978 | 0.0 | 0.54 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 2.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.11 Other | | 0.06425 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589833 -508.01977 -508.01977 92.460071 54.268815 -85.641758 308.75316 -508.01977 0 589900 -508.0203 -508.0203 4.8911071 7.6125932 5.2951496 1.7655785 -508.0203 0 590000 -508.0203 -508.0203 -0.0025112646 0.25713066 -0.27368815 0.0090236991 -508.0203 0 590100 -508.0203 -508.0203 -0.0011930977 -0.0052098833 0.015929121 -0.014298531 -508.0203 0 590200 -508.0203 -508.0203 -0.020336408 -0.020317577 -0.022133285 -0.018558364 -508.0203 0 590300 -508.0203 -508.0203 -2.326441e-08 3.987521e-08 6.3248085e-07 -7.4214929e-07 -508.0203 0 590400 -508.0203 -508.0203 6.1689022e-09 1.7205779e-08 1.0484804e-08 -9.1838763e-09 -508.0203 0 590407 -508.0203 -508.0203 -1.1506706e-09 -3.5539809e-09 3.9569423e-09 -3.8549733e-09 -508.0203 0 Loop time of 0.608275 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.019772297 -508.020303012 -508.020303012 Force two-norm initial, final = 0.272594 1.20396e-11 Force max component initial, final = 0.243707 3.12378e-12 Final line search alpha, max atom move = 1 3.12378e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 85.39 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 3.02 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 2.89 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05225 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590407 -507.98262 -507.98262 86.296591 -133.79794 -84.903509 477.59122 -507.98262 0 590500 -507.98375 -507.98375 1.9125133 1.5663744 2.1162603 2.0549053 -507.98375 0 590600 -507.98375 -507.98375 -0.43303452 -0.30724926 -0.85972305 -0.13213125 -507.98375 0 590700 -507.98375 -507.98375 0.16484267 0.12778998 0.5609073 -0.19416927 -507.98375 0 590800 -507.98375 -507.98375 -0.0025880581 0.0031357711 -0.0048781313 -0.006021814 -507.98375 0 590900 -507.98375 -507.98375 0.00010810423 0.00084797154 3.1132425e-05 -0.00055479127 -507.98375 0 591000 -507.98375 -507.98375 1.2173728e-05 2.7085802e-05 -8.464035e-06 1.7899419e-05 -507.98375 0 591100 -507.98375 -507.98375 -3.9842751e-09 -5.2814949e-09 -5.8282659e-09 -8.430646e-10 -507.98375 0 591129 -507.98375 -507.98375 2.1028101e-08 2.2391431e-08 1.8463266e-08 2.2229608e-08 -507.98375 0 Loop time of 0.719941 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.982623404 -507.983748936 -507.983748936 Force two-norm initial, final = 0.41986 2.91334e-11 Force max component initial, final = 0.37702 1.76802e-11 Final line search alpha, max atom move = 1 1.76802e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61476 | 0.61476 | 0.61476 | 0.0 | 85.39 Neigh | 0.02271 | 0.02271 | 0.02271 | 0.0 | 3.15 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 2.89 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.06085 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591129 -507.9295 -507.9295 50.240803 -309.18617 -79.251973 539.16055 -507.9295 0 591200 -507.93082 -507.93082 -2.6736015 -2.970251 7.1048014 -12.155355 -507.93082 0 591300 -507.93083 -507.93083 0.011809287 -0.42725313 0.21382911 0.24885188 -507.93083 0 591400 -507.93083 -507.93083 -0.024247352 -0.102063 -0.015511355 0.044832301 -507.93083 0 591500 -507.93083 -507.93083 4.0840389e-07 -1.7506851e-05 1.7373556e-05 1.3585069e-06 -507.93083 0 591600 -507.93083 -507.93083 -4.7147821e-08 -1.6864718e-07 5.0406369e-09 2.2163079e-08 -507.93083 0 591619 -507.93083 -507.93083 2.1935796e-08 1.8318775e-08 -1.0633734e-08 5.8122348e-08 -507.93083 0 Loop time of 0.466703 on 1 procs for 490 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 = -507.929499541 -507.930829004 -507.930829004 Force two-norm initial, final = 0.517356 4.90465e-11 Force max component initial, final = 0.425683 4.58836e-11 Final line search alpha, max atom move = 1 4.58836e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40028 | 0.40028 | 0.40028 | 0.0 | 85.77 Neigh | 0.013833 | 0.013833 | 0.013833 | 0.0 | 2.96 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.03859 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591619 -507.86023 -507.86023 -12.867293 -470.38514 -80.744671 512.52793 -507.86023 0 591700 -507.86141 -507.86141 2.6384385 8.6744646 -4.6198139 3.8606647 -507.86141 0 591800 -507.86141 -507.86141 -0.38584472 0.081217764 -0.74834629 -0.49040564 -507.86141 0 591900 -507.86141 -507.86141 -0.11267109 -0.083759628 -0.20416009 -0.050093565 -507.86141 0 592000 -507.86141 -507.86141 0.13920327 0.48077713 -0.037314562 -0.025852769 -507.86141 0 592100 -507.86141 -507.86141 0.0001416658 0.0023043366 0.001255646 -0.0031349852 -507.86141 0 592200 -507.86141 -507.86141 1.7602372e-06 5.3084608e-06 2.6028255e-06 -2.6305746e-06 -507.86141 0 592300 -507.86141 -507.86141 7.9850831e-08 -1.9029807e-07 4.3156001e-07 -1.7094445e-09 -507.86141 0 592390 -507.86141 -507.86141 1.0361835e-08 1.2333405e-08 1.4182808e-08 4.5692926e-09 -507.86141 0 Loop time of 0.780597 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.860233148 -507.861409818 -507.861409818 Force two-norm initial, final = 0.571908 1.8283e-11 Force max component initial, final = 0.404703 1.11993e-11 Final line search alpha, max atom move = 1 1.11993e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 85.87 Neigh | 0.019268 | 0.019268 | 0.019268 | 0.0 | 2.47 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 2.90 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.06748 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592390 -507.7756 -507.7756 -59.216074 -594.85961 -85.933134 503.14452 -507.7756 0 592400 -507.77655 -507.77655 -165.73771 -406.05473 -13.514209 -77.644182 -507.77655 0 592500 -507.77676 -507.77676 -2.5748219 -0.64832757 -1.7934033 -5.282735 -507.77676 0 592600 -507.77676 -507.77676 3.0785283 1.8407327 5.0381016 2.3567505 -507.77676 0 592700 -507.77676 -507.77676 1.3075625 0.76448267 1.3453649 1.8128399 -507.77676 0 592800 -507.77676 -507.77676 -0.013398479 0.01345868 -0.018704022 -0.034950094 -507.77676 0 592900 -507.77676 -507.77676 -0.00017665831 -0.00042530184 0.00034207985 -0.00044675295 -507.77676 0 593000 -507.77676 -507.77676 1.0245429e-06 -2.5468979e-05 -4.107057e-06 3.2649665e-05 -507.77676 0 593100 -507.77676 -507.77676 -1.7484098e-06 -1.640136e-06 -1.9242183e-06 -1.6808751e-06 -507.77676 0 593200 -507.77676 -507.77676 5.4573556e-08 6.9346579e-08 9.1472328e-08 2.9017618e-09 -507.77676 0 593273 -507.77676 -507.77676 -3.44936e-09 -3.7586815e-09 -4.9107188e-09 -1.6786797e-09 -507.77676 0 Loop time of 0.872172 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.775597182 -507.776763627 -507.776763627 Force two-norm initial, final = 0.635861 5.32544e-12 Force max component initial, final = 0.469746 3.8778e-12 Final line search alpha, max atom move = 1 3.8778e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75693 | 0.75693 | 0.75693 | 0.0 | 86.79 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 1.34 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 2.88 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07737 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593273 -507.72669 -507.72669 43.78675 50.936185 -256.5579 336.98197 -507.72669 0 593300 -507.72709 -507.72709 3.8555903 11.003165 2.1557081 -1.5921026 -507.72709 0 593400 -507.72711 -507.72711 -2.0939187 -0.63093365 -2.7522797 -2.8985427 -507.72711 0 593500 -507.72711 -507.72711 0.20743874 -0.23648121 -0.15282211 1.0116195 -507.72711 0 593600 -507.72712 -507.72712 1.298329 1.0248746 1.6561844 1.213928 -507.72712 0 593700 -507.72712 -507.72712 -0.00132859 -0.021412709 0.027557829 -0.01013089 -507.72712 0 593800 -507.72712 -507.72712 -0.00021499225 -0.0039386609 0.0023725381 0.00092114601 -507.72712 0 593900 -507.72712 -507.72712 4.0013582e-07 4.7669492e-06 -8.5414417e-06 4.9749e-06 -507.72712 0 594000 -507.72712 -507.72712 2.6708958e-08 -5.4253532e-08 -5.3079265e-08 1.8745967e-07 -507.72712 0 594100 -507.72712 -507.72712 -1.6901346e-08 -2.4320078e-08 -1.3887485e-08 -1.2496476e-08 -507.72712 0 594178 -507.72712 -507.72712 8.487022e-10 -8.538775e-09 1.1886508e-09 9.8962308e-09 -507.72712 0 Loop time of 0.86655 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.726686508 -507.727115052 -507.727115052 Force two-norm initial, final = 0.347024 1.06568e-11 Force max component initial, final = 0.266118 7.81471e-12 Final line search alpha, max atom move = 1 7.81471e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75531 | 0.75531 | 0.75531 | 0.0 | 87.16 Neigh | 0.0087085 | 0.0087085 | 0.0087085 | 0.0 | 1.00 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.88 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.07652 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594178 -507.62484 -507.62484 30.190642 -564.12136 -84.637343 739.33063 -507.62484 0 594200 -507.62724 -507.62724 -2.0103848 -26.91242 -8.7254998 29.606766 -507.62724 0 594300 -507.62748 -507.62748 2.1168721 -14.38999 2.0353224 18.705284 -507.62748 0 594400 -507.62748 -507.62748 1.1422042 4.7900979 1.8113116 -3.1747968 -507.62748 0 594500 -507.62749 -507.62749 1.6992249 1.3668168 3.7698251 -0.038967088 -507.62749 0 594600 -507.62749 -507.62749 0.18172923 0.092693992 0.29693702 0.15555668 -507.62749 0 594654 -507.62749 -507.62749 0.15317443 0.11192566 0.1503942 0.19720342 -507.62749 0 Loop time of 0.516783 on 1 procs for 476 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 = -507.62484488 -507.627486653 -507.627486653 Force two-norm initial, final = 0.76749 0.000215676 Force max component initial, final = 0.583905 0.000155724 Final line search alpha, max atom move = 1 0.000155724 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40852 | 0.40852 | 0.40852 | 0.0 | 79.05 Neigh | 0.048992 | 0.048992 | 0.048992 | 0.0 | 9.48 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.27 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.0418 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594654 -507.52881 -507.52881 53.905147 -552.76573 -98.190015 812.67118 -507.52881 0 594700 -507.53197 -507.53197 -5.0870355 -12.546042 -2.7360902 0.021025769 -507.53197 0 594800 -507.53208 -507.53208 -1.1577821 0.234774 -1.9642636 -1.7438567 -507.53208 0 594900 -507.53208 -507.53208 -2.3044305 -0.26414395 -4.051017 -2.5981307 -507.53208 0 595000 -507.53208 -507.53208 -0.30233298 -0.50285804 0.021321834 -0.42546273 -507.53208 0 595100 -507.53208 -507.53208 -0.00023740617 0.015695775 0.0069373775 -0.023345371 -507.53208 0 595200 -507.53208 -507.53208 0.011195068 0.0058448565 0.014442329 0.013298019 -507.53208 0 595300 -507.53208 -507.53208 0.0015739982 0.00028364245 0.0025189845 0.0019193675 -507.53208 0 595400 -507.53208 -507.53208 -2.7229041e-07 -8.4933495e-07 6.6731226e-07 -6.3484854e-07 -507.53208 0 595500 -507.53208 -507.53208 1.1752887e-08 -5.7629472e-08 6.6473377e-08 2.6414756e-08 -507.53208 0 595527 -507.53208 -507.53208 -7.4237917e-09 -6.9358081e-09 -4.0937595e-09 -1.1241807e-08 -507.53208 0 Loop time of 0.891211 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.528806148 -507.532078218 -507.532078218 Force two-norm initial, final = 0.815133 1.21495e-11 Force max component initial, final = 0.641945 8.87913e-12 Final line search alpha, max atom move = 1 8.87913e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76513 | 0.76513 | 0.76513 | 0.0 | 85.85 Neigh | 0.020256 | 0.020256 | 0.020256 | 0.0 | 2.27 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 2.94 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.07856 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595527 -507.44271 -507.44271 -15.737712 -582.67437 -136.95274 672.41397 -507.44271 0 595600 -507.44508 -507.44508 2.5566163 2.5111437 3.0294691 2.1292362 -507.44508 0 595700 -507.44508 -507.44508 4.7389785 3.6124611 7.2461064 3.3583682 -507.44508 0 595800 -507.44508 -507.44508 -0.22562619 0.31187848 -0.44004679 -0.54871026 -507.44508 0 595900 -507.44508 -507.44508 -0.33692716 -0.38111257 -0.3277728 -0.30189609 -507.44508 0 596000 -507.44508 -507.44508 0.00078830621 0.0017176288 0.0014513236 -0.0008040338 -507.44508 0 596100 -507.44508 -507.44508 1.314152e-07 5.669941e-07 5.8324864e-07 -7.5599716e-07 -507.44508 0 596200 -507.44508 -507.44508 2.5343895e-09 -1.008479e-09 6.1442173e-10 7.9972258e-09 -507.44508 0 596214 -507.44508 -507.44508 -4.2664737e-09 -4.6578518e-09 -2.9183303e-09 -5.2232389e-09 -507.44508 0 Loop time of 0.697032 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.442707268 -507.445084989 -507.445084989 Force two-norm initial, final = 0.740092 8.10837e-12 Force max component initial, final = 0.53128 4.12643e-12 Final line search alpha, max atom move = 1 4.12643e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59775 | 0.59775 | 0.59775 | 0.0 | 85.76 Neigh | 0.017006 | 0.017006 | 0.017006 | 0.0 | 2.44 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 2.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.06112 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596214 -507.36659 -507.36659 -39.351047 -508.13899 -145.65116 535.73701 -507.36659 0 596300 -507.36818 -507.36818 -2.7165115 -1.9560296 16.154563 -22.348068 -507.36818 0 596400 -507.36818 -507.36818 1.1910736 0.050154049 2.2360088 1.2870579 -507.36818 0 596500 -507.36818 -507.36818 -0.60674862 0.13396451 -1.4764275 -0.47778285 -507.36818 0 596600 -507.36818 -507.36818 -0.20987212 -0.092137406 -0.38763847 -0.14984047 -507.36818 0 596700 -507.36818 -507.36818 -0.00017619773 -0.00011844051 -0.00034662547 -6.3527212e-05 -507.36818 0 596800 -507.36818 -507.36818 -3.6479971e-06 -1.972103e-06 -1.1401647e-05 2.4297587e-06 -507.36818 0 596900 -507.36818 -507.36818 -2.123698e-07 -1.4470478e-07 -5.4302754e-07 5.0622914e-08 -507.36818 0 597000 -507.36818 -507.36818 -8.3623053e-09 6.420641e-10 -2.2284985e-09 -2.3500482e-08 -507.36818 0 597100 -507.36818 -507.36818 -1.2123792e-09 7.6469309e-09 -1.1194177e-08 -8.9891114e-11 -507.36818 0 597138 -507.36818 -507.36818 -4.8370027e-09 -7.1945397e-09 -9.7667556e-10 -6.3397927e-09 -507.36818 0 Loop time of 0.900999 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.366591361 -507.368184059 -507.368184059 Force two-norm initial, final = 0.61859 8.32708e-12 Force max component initial, final = 0.423364 5.68705e-12 Final line search alpha, max atom move = 1 5.68705e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78221 | 0.78221 | 0.78221 | 0.0 | 86.82 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 1.45 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 2.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.0788 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597138 -507.30315 -507.30315 -19.567472 -358.13251 -132.0487 431.4788 -507.30315 0 597200 -507.30416 -507.30416 -32.140588 -10.777504 -46.149291 -39.494971 -507.30416 0 597300 -507.30419 -507.30419 0.36571222 -0.42046782 0.48305131 1.0345532 -507.30419 0 597400 -507.30419 -507.30419 -0.08541267 -0.20025763 0.0081602955 -0.064140677 -507.30419 0 597500 -507.30419 -507.30419 0.21791488 0.18504042 0.26669272 0.20201149 -507.30419 0 597600 -507.30419 -507.30419 5.1986395e-05 0.00036516921 -9.7008873e-05 -0.00011220115 -507.30419 0 597700 -507.30419 -507.30419 1.750996e-07 -4.0750555e-06 4.0184825e-06 5.8187184e-07 -507.30419 0 597800 -507.30419 -507.30419 2.1948722e-08 1.4812238e-08 4.4004783e-08 7.0291448e-09 -507.30419 0 597815 -507.30419 -507.30419 -3.3854005e-09 -3.0051049e-09 -1.9424508e-09 -5.2086456e-09 -507.30419 0 Loop time of 0.680526 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.303151904 -507.304185656 -507.304185656 Force two-norm initial, final = 0.475572 7.24307e-12 Force max component initial, final = 0.34102 4.11642e-12 Final line search alpha, max atom move = 1 4.11642e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57551 | 0.57551 | 0.57551 | 0.0 | 84.57 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.90 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05749 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597815 -507.25539 -507.25539 24.11738 -173.63334 -101.95819 347.94368 -507.25539 0 597900 -507.25601 -507.25601 -9.7595881 -7.156893 -11.876521 -10.24535 -507.25601 0 598000 -507.25602 -507.25602 -3.2004662 0.38734356 -5.1382787 -4.8504635 -507.25602 0 598100 -507.25602 -507.25602 -0.317076 0.35840961 -0.56188242 -0.74775518 -507.25602 0 598200 -507.25602 -507.25602 1.024838 1.1178697 1.2735358 0.68310847 -507.25602 0 598300 -507.25602 -507.25602 0.17989119 0.26857253 0.1446854 0.12641564 -507.25602 0 598400 -507.25602 -507.25602 0.0252872 0.054128434 0.031356324 -0.0096231592 -507.25602 0 598500 -507.25602 -507.25602 0.000479199 0.00092592363 -0.0019032462 0.0024149196 -507.25602 0 598537 -507.25602 -507.25602 -0.0015012551 -0.00200216 -0.00086032538 -0.0016412799 -507.25602 0 Loop time of 0.727471 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.255394596 -507.256015969 -507.256015969 Force two-norm initial, final = 0.33448 2.18476e-06 Force max component initial, final = 0.275032 1.58285e-06 Final line search alpha, max atom move = 1 1.58285e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6252 | 0.6252 | 0.6252 | 0.0 | 85.94 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.52 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.88 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06217 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598537 -507.22513 -507.22513 54.291592 -30.036449 -62.686189 255.59741 -507.22513 0 598600 -507.22541 -507.22541 28.348819 30.903086 24.589166 29.554205 -507.22541 0 598700 -507.22542 -507.22542 -2.0600221 -2.104089 -1.8483724 -2.2276051 -507.22542 0 598800 -507.22542 -507.22542 -0.47270624 -0.91020867 -0.60874037 0.10083032 -507.22542 0 598900 -507.22542 -507.22542 -0.76386793 2.6065707 0.19568674 -5.0938612 -507.22542 0 599000 -507.22542 -507.22542 -0.20007541 -0.82700298 0.14109756 0.085679196 -507.22542 0 599053 -507.22542 -507.22542 0.015785736 -0.010820107 0.032604892 0.025572425 -507.22542 0 Loop time of 0.554953 on 1 procs for 516 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 = -507.22512896 -507.225416417 -507.225416417 Force two-norm initial, final = 0.22001 3.88499e-05 Force max component initial, final = 0.202064 2.57791e-05 Final line search alpha, max atom move = 1 2.57791e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47809 | 0.47809 | 0.47809 | 0.0 | 86.15 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.23 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.10 Other | | 0.04807 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599053 -507.2121 -507.2121 45.874689 23.96355 -21.005118 134.66564 -507.2121 0 599100 -507.21216 -507.21216 0.057300413 -0.063614236 1.9553923 -1.7198769 -507.21216 0 599200 -507.21216 -507.21216 0.064824523 0.17619543 0.047422317 -0.029144182 -507.21216 0 599300 -507.21216 -507.21216 -0.017223694 -0.067943015 0.010673259 0.0055986749 -507.21216 0 599325 -507.21216 -507.21216 0.00072622296 -0.0045184492 0.010403271 -0.0037061531 -507.21216 0 Loop time of 0.282111 on 1 procs for 272 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 = -507.212104282 -507.212161323 -507.212161323 Force two-norm initial, final = 0.112482 1.52899e-05 Force max component initial, final = 0.106473 8.22594e-06 Final line search alpha, max atom move = 1 8.22594e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23996 | 0.23996 | 0.23996 | 0.0 | 85.06 Neigh | 0.0096643 | 0.0096643 | 0.0096643 | 0.0 | 3.43 Comm | 0.0082693 | 0.0082693 | 0.0082693 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.09 Other | | 0.02388 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 599325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599325 -507.21608 -507.21608 31.670801 72.837929 19.297097 2.8773783 -507.21608 0 599400 -507.2161 -507.2161 0.017916939 0.49714112 -0.021007581 -0.42238273 -507.2161 0 599500 -507.2161 -507.2161 0.11724689 1.505819 -0.59191248 -0.56216582 -507.2161 0 599600 -507.2161 -507.2161 0.092712546 0.091832454 0.19108016 -0.0047749804 -507.2161 0 599700 -507.2161 -507.2161 -0.16398381 -0.24798556 -0.07971353 -0.16425235 -507.2161 0 599800 -507.2161 -507.2161 9.310177e-05 -0.0002387417 -0.00032033874 0.00083838575 -507.2161 0 599900 -507.2161 -507.2161 -6.5453899e-06 0.00013642077 3.6972673e-05 -0.00019302961 -507.2161 0 600000 -507.2161 -507.2161 7.9036687e-07 8.7403054e-07 2.3897179e-07 1.2580983e-06 -507.2161 0 600100 -507.2161 -507.2161 -3.5143683e-09 9.7694338e-09 -2.8116753e-08 7.8042141e-09 -507.2161 0 600140 -507.2161 -507.2161 1.9819657e-08 1.385617e-08 1.8638652e-08 2.696415e-08 -507.2161 0 Loop time of 0.819978 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.216077798 -507.216100665 -507.216100665 Force two-norm initial, final = 0.0642279 2.85377e-11 Force max component initial, final = 0.0575932 2.13209e-11 Final line search alpha, max atom move = 1 2.13209e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72186 | 0.72186 | 0.72186 | 0.0 | 88.03 Neigh | 0.0024607 | 0.0024607 | 0.0024607 | 0.0 | 0.30 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 2.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.07175 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600140 -507.23883 -507.23883 10.095582 118.29826 54.84294 -142.85446 -507.23883 0 600200 -507.23904 -507.23904 -4.072242 -3.3375487 -6.0422132 -2.8369642 -507.23904 0 600300 -507.23904 -507.23904 0.029048468 -0.10515951 -0.18867075 0.38097567 -507.23904 0 600400 -507.23904 -507.23904 -0.14050517 -0.077038254 -0.11029607 -0.23418119 -507.23904 0 600500 -507.23904 -507.23904 0.0092770882 0.010622265 0.0082655749 0.0089434246 -507.23904 0 600600 -507.23904 -507.23904 5.7457274e-06 6.4857826e-06 5.6491325e-06 5.1022673e-06 -507.23904 0 600700 -507.23904 -507.23904 1.3577995e-08 -9.8301108e-08 2.1198932e-07 -7.2954223e-08 -507.23904 0 600726 -507.23904 -507.23904 7.3229044e-09 7.8076332e-09 1.3259305e-08 9.0177527e-10 -507.23904 0 Loop time of 0.614345 on 1 procs for 586 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 = -507.23882582 -507.239040712 -507.239040712 Force two-norm initial, final = 0.166123 1.65004e-11 Force max component initial, final = 0.112956 1.04836e-11 Final line search alpha, max atom move = 1 1.04836e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52942 | 0.52942 | 0.52942 | 0.0 | 86.18 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 2.23 Comm | 0.01757 | 0.01757 | 0.01757 | 0.0 | 2.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.05291 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600726 -507.28164 -507.28164 18.691143 242.85469 84.22492 -271.00618 -507.28164 0 600800 -507.2822 -507.2822 0.52584716 -18.311418 23.581909 -3.6929489 -507.2822 0 600900 -507.28222 -507.28222 -4.2760754 -7.7117205 -2.5794969 -2.5370089 -507.28222 0 601000 -507.28222 -507.28222 0.1189328 0.077293264 -0.26812632 0.54763146 -507.28222 0 601100 -507.28222 -507.28222 -0.0011300515 0.016959805 -0.016768481 -0.0035814789 -507.28222 0 601200 -507.28222 -507.28222 -1.4929049e-05 -4.0984289e-05 -0.00012621149 0.00012240864 -507.28222 0 601300 -507.28222 -507.28222 3.9281243e-09 7.5931016e-09 2.4849009e-08 -2.0657738e-08 -507.28222 0 601400 -507.28222 -507.28222 1.4216809e-10 -3.2994212e-08 4.411554e-08 -1.0694823e-08 -507.28222 0 601500 -507.28222 -507.28222 -1.2785338e-09 -4.2529453e-09 -1.5980158e-09 2.0153595e-09 -507.28222 0 601511 -507.28222 -507.28222 -3.1889759e-09 -3.5940962e-11 -4.7768439e-09 -4.7541429e-09 -507.28222 0 Loop time of 0.811849 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.281643559 -507.282222198 -507.282222198 Force two-norm initial, final = 0.312368 5.50202e-12 Force max component initial, final = 0.214272 3.77647e-12 Final line search alpha, max atom move = 1 3.77647e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68727 | 0.68727 | 0.68727 | 0.0 | 84.65 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 3.95 Comm | 0.023819 | 0.023819 | 0.023819 | 0.0 | 2.93 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.06775 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601511 -507.34357 -507.34357 41.004087 400.1865 105.35518 -382.52942 -507.34357 0 601600 -507.34461 -507.34461 47.947277 19.719092 13.61132 110.51142 -507.34461 0 601700 -507.34462 -507.34462 -3.2481375 -0.33047002 -4.759173 -4.6547694 -507.34462 0 601800 -507.34462 -507.34462 -2.2668218 -2.5629017 -3.171428 -1.0661358 -507.34462 0 601900 -507.34463 -507.34463 0.58465643 -0.1181585 1.7152275 0.15690027 -507.34463 0 602000 -507.34463 -507.34463 0.037214275 0.10151336 0.031048441 -0.020918974 -507.34463 0 602100 -507.34463 -507.34463 -0.056832792 0.0035856945 -0.08869153 -0.085392541 -507.34463 0 602200 -507.34463 -507.34463 0.00050254845 0.0009467109 0.00011986503 0.00044106942 -507.34463 0 602300 -507.34463 -507.34463 6.2127115e-08 3.3032176e-07 -1.6945681e-07 2.5516391e-08 -507.34463 0 602400 -507.34463 -507.34463 1.9391773e-08 2.0210817e-08 1.4484677e-08 2.3479826e-08 -507.34463 0 602500 -507.34463 -507.34463 7.696181e-10 2.902658e-09 -6.0816906e-10 1.4365342e-11 -507.34463 0 602519 -507.34463 -507.34463 8.3076236e-11 9.136639e-10 -7.3190876e-10 6.7473571e-11 -507.34463 0 Loop time of 1.0501 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.34357379 -507.34462547 -507.34462547 Force two-norm initial, final = 0.465364 2.20953e-12 Force max component initial, final = 0.316371 7.22135e-13 Final line search alpha, max atom move = 1 7.22135e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90406 | 0.90406 | 0.90406 | 0.0 | 86.09 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 2.37 Comm | 0.029971 | 0.029971 | 0.029971 | 0.0 | 2.85 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.0899 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602519 -507.42211 -507.42211 49.084562 527.68632 115.37562 -495.80826 -507.42211 0 602600 -507.42375 -507.42375 -0.25687944 5.1361213 -6.9485168 1.0417571 -507.42375 0 602700 -507.42376 -507.42376 1.3054932 1.1789673 0.80287221 1.93464 -507.42376 0 602800 -507.42376 -507.42376 0.0026929835 0.0055561444 0.0044730903 -0.0019502842 -507.42376 0 602900 -507.42376 -507.42376 3.8419634e-07 4.5157575e-06 -3.6517744e-06 2.8860594e-07 -507.42376 0 603000 -507.42376 -507.42376 2.7216659e-08 4.3329637e-08 1.7154854e-08 2.1165487e-08 -507.42376 0 603076 -507.42376 -507.42376 -4.8118678e-09 -2.3346678e-09 -4.6172624e-09 -7.4836734e-09 -507.42376 0 Loop time of 0.591469 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 = energy tolerance Energy initial, next-to-last, final = -507.42211438 -507.423762633 -507.423762633 Force two-norm initial, final = 0.602808 8.43338e-12 Force max component initial, final = 0.417109 5.91599e-12 Final line search alpha, max atom move = 1 5.91599e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49514 | 0.49514 | 0.49514 | 0.0 | 83.71 Neigh | 0.029086 | 0.029086 | 0.029086 | 0.0 | 4.92 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 2.97 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04901 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603076 -507.51453 -507.51453 17.731609 581.34003 107.377 -635.5222 -507.51453 0 603100 -507.51672 -507.51672 -150.87249 -81.550066 -250.01005 -121.05734 -507.51672 0 603200 -507.51698 -507.51698 -10.491944 -12.672419 5.9467364 -24.750149 -507.51698 0 603300 -507.51699 -507.51699 0.59099886 0.55244592 0.58696277 0.63358788 -507.51699 0 603400 -507.51699 -507.51699 -0.044531291 -0.23003809 -0.015981879 0.1124261 -507.51699 0 603500 -507.51699 -507.51699 -6.7929332e-07 1.1970392e-05 1.0902887e-05 -2.491116e-05 -507.51699 0 603600 -507.51699 -507.51699 1.4819196e-07 2.1906858e-08 -4.8120999e-07 9.0387901e-07 -507.51699 0 603700 -507.51699 -507.51699 1.4871487e-08 2.9924602e-08 2.1165795e-08 -6.4759362e-09 -507.51699 0 603712 -507.51699 -507.51699 -3.101391e-09 -3.6198278e-09 -1.4718174e-09 -4.2125278e-09 -507.51699 0 Loop time of 0.671707 on 1 procs for 636 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 = -507.514527891 -507.516991475 -507.516991475 Force two-norm initial, final = 0.714117 5.60354e-12 Force max component initial, final = 0.502266 3.3296e-12 Final line search alpha, max atom move = 1 3.3296e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56679 | 0.56679 | 0.56679 | 0.0 | 84.38 Neigh | 0.029541 | 0.029541 | 0.029541 | 0.0 | 4.40 Comm | 0.019603 | 0.019603 | 0.019603 | 0.0 | 2.92 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05498 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603712 -507.61932 -507.61932 -73.678597 526.23494 69.779974 -817.0507 -507.61932 0 603800 -507.6228 -507.6228 12.893983 20.983188 31.399408 -13.700647 -507.6228 0 603900 -507.62282 -507.62282 0.2179514 -0.21692489 1.0106282 -0.13984911 -507.62282 0 604000 -507.62282 -507.62282 0.33153482 -0.60209657 0.86656258 0.73013846 -507.62282 0 604100 -507.62282 -507.62282 0.0083772743 0.0097286433 0.008129681 0.0072734985 -507.62282 0 604200 -507.62282 -507.62282 -1.7891176e-06 0.00012310495 -0.00016268368 3.4211379e-05 -507.62282 0 604300 -507.62282 -507.62282 1.0823501e-06 6.0746664e-07 6.3409968e-07 2.005484e-06 -507.62282 0 604400 -507.62282 -507.62282 -1.4870711e-09 7.1445029e-09 -8.4016392e-09 -3.2040768e-09 -507.62282 0 604491 -507.62282 -507.62282 -1.5195821e-09 5.0101529e-10 3.8097845e-09 -8.8695461e-09 -507.62282 0 Loop time of 0.85634 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.619316688 -507.622824112 -507.622824112 Force two-norm initial, final = 0.804272 7.96225e-12 Force max component initial, final = 0.645597 7.00904e-12 Final line search alpha, max atom move = 1 7.00904e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72443 | 0.72443 | 0.72443 | 0.0 | 84.60 Neigh | 0.033498 | 0.033498 | 0.033498 | 0.0 | 3.91 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 2.91 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.07251 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604491 -507.73348 -507.73348 -69.465846 533.30532 66.111043 -807.8139 -507.73348 0 604500 -507.73547 -507.73547 -104.11634 -55.049905 -196.93368 -60.365445 -507.73547 0 604600 -507.73635 -507.73635 -20.647619 -53.110664 4.3504948 -13.182688 -507.73635 0 604700 -507.73636 -507.73636 -0.81597148 -0.87254707 -3.5198406 1.9444732 -507.73636 0 604800 -507.73636 -507.73636 0.038646784 -0.056040987 0.017308898 0.15467244 -507.73636 0 604900 -507.73636 -507.73636 -0.00054968018 0.019122184 0.0099111624 -0.030682387 -507.73636 0 605000 -507.73636 -507.73636 -0.0004874533 -0.0005022628 -0.00040729761 -0.00055279949 -507.73636 0 605100 -507.73636 -507.73636 -2.6962709e-07 -1.3077185e-06 -8.4386101e-07 1.3426982e-06 -507.73636 0 605200 -507.73636 -507.73636 -1.1342309e-08 -2.1349384e-08 -1.92293e-08 6.5517559e-09 -507.73636 0 605253 -507.73636 -507.73636 7.6071394e-09 8.9937876e-09 5.7001056e-09 8.1275248e-09 -507.73636 0 Loop time of 0.80931 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.733483474 -507.736356065 -507.736356065 Force two-norm initial, final = 0.796152 1.41127e-11 Force max component initial, final = 0.63812 7.10154e-12 Final line search alpha, max atom move = 1 7.10154e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68241 | 0.68241 | 0.68241 | 0.0 | 84.32 Neigh | 0.035186 | 0.035186 | 0.035186 | 0.0 | 4.35 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 2.90 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06733 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605253 -507.84473 -507.84473 -1.3852435 554.93284 99.863568 -658.95213 -507.84473 0 605300 -507.84646 -507.84646 -4.3941478 -11.59483 -14.244405 12.656791 -507.84646 0 605400 -507.84651 -507.84651 0.55560195 2.9254404 0.39176936 -1.6504039 -507.84651 0 605500 -507.84651 -507.84651 0.20613072 0.364847 -0.66830961 0.92185475 -507.84651 0 605600 -507.84651 -507.84651 0.23518769 0.55326102 0.43176219 -0.27946014 -507.84651 0 605700 -507.84651 -507.84651 -0.0012249265 0.034587719 -0.021962164 -0.016300335 -507.84651 0 605800 -507.84651 -507.84651 0.034526983 0.040805012 0.028634078 0.034141859 -507.84651 0 605900 -507.84651 -507.84651 0.0080948547 0.0027772969 0.0077767316 0.013730536 -507.84651 0 606000 -507.84651 -507.84651 0.00027298132 0.00027949555 0.00027553524 0.00026391317 -507.84651 0 606100 -507.84651 -507.84651 -8.5229997e-08 -1.3610822e-08 -9.8177817e-08 -1.4390135e-07 -507.84651 0 606184 -507.84651 -507.84651 -5.4025488e-09 -2.1823876e-09 -6.6681903e-09 -7.3570684e-09 -507.84651 0 Loop time of 0.973835 on 1 procs for 931 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 = -507.844734073 -507.846512798 -507.846512798 Force two-norm initial, final = 0.706088 8.42386e-12 Force max component initial, final = 0.520421 5.81149e-12 Final line search alpha, max atom move = 1 5.81149e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83732 | 0.83732 | 0.83732 | 0.0 | 85.98 Neigh | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.63 Comm | 0.027741 | 0.027741 | 0.027741 | 0.0 | 2.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.09 Other | | 0.08205 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606184 -507.94416 -507.94416 -12.83979 456.79233 126.8283 -622.14 -507.94416 0 606200 -507.94547 -507.94547 -289.36156 -285.81811 -302.23135 -280.03522 -507.94547 0 606300 -507.94573 -507.94573 -5.3691291 -2.9149345 -8.2290878 -4.9633651 -507.94573 0 606400 -507.94573 -507.94573 3.1454357 5.4312822 2.706762 1.2982628 -507.94573 0 606500 -507.94573 -507.94573 0.054043253 -0.089222547 -0.41312912 0.66448142 -507.94573 0 606600 -507.94573 -507.94573 -0.071263896 -0.21483554 0.048356585 -0.047312732 -507.94573 0 606700 -507.94573 -507.94573 -0.00033452134 0.00078683975 -0.0015031418 -0.00028726199 -507.94573 0 606800 -507.94573 -507.94573 -8.23821e-07 -1.1020582e-05 1.3016853e-05 -4.4677347e-06 -507.94573 0 606900 -507.94573 -507.94573 -9.2667808e-09 1.0144041e-08 1.2263818e-08 -5.0208202e-08 -507.94573 0 607000 -507.94573 -507.94573 -8.2633478e-09 -1.8130836e-08 6.5621679e-09 -1.3221376e-08 -507.94573 0 607100 -507.94573 -507.94573 -3.2401603e-09 -5.382023e-09 -2.0688006e-09 -2.2696574e-09 -507.94573 0 607105 -507.94573 -507.94573 9.0977513e-10 -5.453229e-10 -3.7348183e-10 3.6481301e-09 -507.94573 0 Loop time of 0.966909 on 1 procs for 921 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.944156888 -507.945727673 -507.945727673 Force two-norm initial, final = 0.637948 3.77553e-12 Force max component initial, final = 0.491296 2.88139e-12 Final line search alpha, max atom move = 1 2.88139e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82494 | 0.82494 | 0.82494 | 0.0 | 85.32 Neigh | 0.031845 | 0.031845 | 0.031845 | 0.0 | 3.29 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 2.88 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08118 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607105 -508.0294 -508.0294 -74.163501 286.43071 146.97716 -655.89837 -508.0294 0 607200 -508.03108 -508.03108 -21.648332 -3.4014703 -28.511236 -33.03229 -508.03108 0 607300 -508.03113 -508.03113 -1.8475948 -2.3226536 3.9916161 -7.2117468 -508.03113 0 607400 -508.03113 -508.03113 -0.14474934 -0.28076753 -0.17774202 0.024261527 -508.03113 0 607500 -508.03113 -508.03113 0.00030104685 0.0043763089 -0.011048293 0.0075751249 -508.03113 0 607600 -508.03113 -508.03113 -8.0680188e-06 1.1906764e-05 5.7992167e-05 -9.4102987e-05 -508.03113 0 607700 -508.03113 -508.03113 -4.3651617e-06 -5.1094591e-06 -3.536776e-06 -4.4492501e-06 -508.03113 0 607776 -508.03113 -508.03113 1.1179492e-08 2.5290904e-09 1.0061116e-08 2.0948269e-08 -508.03113 0 Loop time of 0.732714 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.029403773 -508.031127034 -508.031127034 Force two-norm initial, final = 0.599607 2.00023e-11 Force max component initial, final = 0.517903 1.65434e-11 Final line search alpha, max atom move = 1 1.65434e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61742 | 0.61742 | 0.61742 | 0.0 | 84.26 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 4.48 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 2.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.06007 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607776 -508.09993 -508.09993 -139.15096 69.050749 158.42861 -644.93224 -508.09993 0 607800 -508.10128 -508.10128 -88.937208 -122.19684 -74.654409 -69.960377 -508.10128 0 607900 -508.10152 -508.10152 -24.382162 -19.598719 -25.669794 -27.877972 -508.10152 0 608000 -508.10156 -508.10156 -11.863421 -19.797511 -15.475117 -0.31763546 -508.10156 0 608100 -508.10156 -508.10156 2.022932 1.5787307 1.7966452 2.6934202 -508.10156 0 608200 -508.10156 -508.10156 1.0675752 1.3314301 0.67897671 1.1923189 -508.10156 0 608300 -508.10156 -508.10156 -0.0078552225 -0.011539312 -0.015153129 0.0031267729 -508.10156 0 608400 -508.10156 -508.10156 1.7663792e-05 1.6385274e-05 6.7942188e-05 -3.1336085e-05 -508.10156 0 608500 -508.10156 -508.10156 1.3093589e-05 2.1411947e-05 1.0501187e-05 7.3676318e-06 -508.10156 0 608600 -508.10156 -508.10156 -1.9417392e-08 1.4771581e-08 -9.101782e-08 1.7994064e-08 -508.10156 0 608696 -508.10156 -508.10156 1.3706433e-08 2.5250326e-08 7.0684836e-09 8.8004906e-09 -508.10156 0 Loop time of 1.12155 on 1 procs for 920 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 = -508.099928848 -508.101560991 -508.101560991 Force two-norm initial, final = 0.549905 2.28177e-11 Force max component initial, final = 0.509175 1.99308e-11 Final line search alpha, max atom move = 1 1.99308e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87044 | 0.87044 | 0.87044 | 0.0 | 77.61 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 11.21 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 3.23 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.09 Other | | 0.08795 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 250 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608696 -508.15421 -508.15421 -183.85433 -174.45322 147.95729 -525.06706 -508.15421 0 608700 -508.15476 -508.15476 -572.78052 -256.61513 -607.35186 -854.37457 -508.15476 0 608800 -508.15525 -508.15525 2.6482465 -0.58285549 3.8834889 4.6441061 -508.15525 0 608900 -508.15525 -508.15525 -0.65230772 0.59170603 1.6044124 -4.1530416 -508.15525 0 609000 -508.15525 -508.15525 0.20988905 0.026826356 1.8838168 -1.280976 -508.15525 0 609100 -508.15525 -508.15525 -0.62748545 -0.016662844 -0.89139662 -0.97439689 -508.15525 0 609200 -508.15525 -508.15525 -0.069958663 0.026749558 -0.049377255 -0.18724829 -508.15525 0 609300 -508.15525 -508.15525 -0.046504462 -0.04361699 -0.032226282 -0.063670116 -508.15525 0 609382 -508.15525 -508.15525 -0.011196843 -0.020069161 -0.0067572776 -0.0067640902 -508.15525 0 Loop time of 0.775379 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.154207427 -508.155253677 -508.155253677 Force two-norm initial, final = 0.468968 2.01701e-05 Force max component initial, final = 0.414472 1.58401e-05 Final line search alpha, max atom move = 1 1.58401e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65046 | 0.65046 | 0.65046 | 0.0 | 83.89 Neigh | 0.037543 | 0.037543 | 0.037543 | 0.0 | 4.84 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.06383 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609382 -508.18954 -508.18954 -193.32703 -407.89642 132.23924 -304.3239 -508.18954 0 609400 -508.18985 -508.18985 14.575291 19.105285 14.657005 9.963582 -508.18985 0 609500 -508.1899 -508.1899 -0.025345321 0.10941681 0.34188058 -0.52733335 -508.1899 0 609600 -508.1899 -508.1899 0.0099652559 0.025480624 -0.027308954 0.031724098 -508.1899 0 609700 -508.1899 -508.1899 0.012390907 0.0029183233 0.029988652 0.0042657461 -508.1899 0 609786 -508.1899 -508.1899 -1.5919728e-05 -6.0683646e-05 1.7534276e-05 -4.6098138e-06 -508.1899 0 Loop time of 0.428865 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189543589 -508.189903579 -508.189903579 Force two-norm initial, final = 0.420901 2.87512e-07 Force max component initial, final = 0.321927 8.80624e-08 Final line search alpha, max atom move = 1 8.80624e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36366 | 0.36366 | 0.36366 | 0.0 | 84.80 Neigh | 0.017275 | 0.017275 | 0.017275 | 0.0 | 4.03 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 2.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.09 Other | | 0.03515 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609786 -508.2036 -508.2036 -149.39898 -549.06951 140.898 -40.025422 -508.2036 0 609800 -508.20367 -508.20367 2.5638769 -7.0198094 15.892213 -1.1807731 -508.20367 0 609900 -508.20368 -508.20368 2.3191938 6.7330482 -0.63751045 0.86204371 -508.20368 0 610000 -508.20368 -508.20368 1.1195787 3.304929 -2.5266816 2.5804888 -508.20368 0 610100 -508.20368 -508.20368 -0.3859933 0.7639779 -0.59935769 -1.3226001 -508.20368 0 610200 -508.20368 -508.20368 0.01149731 -0.24229196 0.2439078 0.032876094 -508.20368 0 610300 -508.20368 -508.20368 -8.2776131e-05 -0.00051377781 0.00031472033 -4.9270909e-05 -508.20368 0 610400 -508.20368 -508.20368 5.1255221e-07 -1.1687728e-06 1.6964205e-06 1.0100089e-06 -508.20368 0 610500 -508.20368 -508.20368 -5.5072488e-08 1.8284491e-08 3.0686999e-08 -2.1418896e-07 -508.20368 0 610600 -508.20368 -508.20368 1.1278497e-09 3.1611452e-09 -1.3252796e-09 1.5476836e-09 -508.20368 0 610613 -508.20368 -508.20368 -2.6517379e-09 -6.667147e-09 -1.4475468e-10 -1.143312e-09 -508.20368 0 Loop time of 0.87969 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.203597409 -508.203676978 -508.203676978 Force two-norm initial, final = 0.448817 6.82171e-12 Force max component initial, final = 0.433285 5.26197e-12 Final line search alpha, max atom move = 1 5.26197e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7707 | 0.7707 | 0.7707 | 0.0 | 87.61 Neigh | 0.009285 | 0.009285 | 0.009285 | 0.0 | 1.06 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 2.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.07468 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610613 -508.19547 -508.19547 -76.546243 -586.52063 169.59319 187.28871 -508.19547 0 610700 -508.19568 -508.19568 -0.49720414 2.8330107 -0.081856696 -4.2427664 -508.19568 0 610800 -508.19568 -508.19568 -1.9211972 -1.4896822 -0.21121104 -4.0626985 -508.19568 0 610900 -508.19568 -508.19568 0.47691398 -1.2330312 1.8928196 0.77095362 -508.19568 0 611000 -508.19568 -508.19568 -0.14562861 -0.3022795 0.31256174 -0.44716806 -508.19568 0 611100 -508.19568 -508.19568 -0.0077720619 -0.011291573 -0.012875772 0.00085115939 -508.19568 0 611200 -508.19568 -508.19568 -6.0366714e-05 -0.000318408 0.001983755 -0.0018464471 -508.19568 0 611300 -508.19568 -508.19568 3.6744522e-05 0.00017069012 -0.00018890352 0.00012844696 -508.19568 0 611400 -508.19568 -508.19568 -2.3367734e-07 -2.1331521e-07 -2.2522538e-07 -2.6249144e-07 -508.19568 0 611496 -508.19568 -508.19568 -3.0187023e-09 -1.474736e-09 -5.0088598e-09 -2.5725112e-09 -508.19568 0 Loop time of 0.880174 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.195465398 -508.195678141 -508.195678141 Force two-norm initial, final = 0.506572 4.95596e-12 Force max component initial, final = 0.462799 3.95161e-12 Final line search alpha, max atom move = 1 3.95161e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78067 | 0.78067 | 0.78067 | 0.0 | 88.70 Neigh | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.10 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 2.68 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.07406 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611496 -508.16484 -508.16484 -32.248407 -597.19479 195.71835 304.73122 -508.16484 0 611500 -508.16505 -508.16505 360.43057 431.55688 495.01537 154.71946 -508.16505 0 611600 -508.1652 -508.1652 3.7492283 1.6515753 9.6740324 -0.077922925 -508.1652 0 611700 -508.16521 -508.16521 5.2568531 4.6296 4.9274037 6.2135558 -508.16521 0 611800 -508.16521 -508.16521 1.9281304 -0.85288974 2.6908495 3.9464313 -508.16521 0 611900 -508.16521 -508.16521 0.68705896 0.50768285 -0.74807915 2.3015732 -508.16521 0 612000 -508.16521 -508.16521 -0.11518731 -0.14230517 0.63334318 -0.83659994 -508.16521 0 612100 -508.16521 -508.16521 -0.060357626 -0.32414666 0.43715509 -0.2940813 -508.16521 0 612200 -508.16521 -508.16521 -0.0093608919 -0.39437437 0.46015643 -0.093864728 -508.16521 0 612300 -508.16521 -508.16521 -3.401386e-06 -1.4012704e-05 1.4382804e-05 -1.0574257e-05 -508.16521 0 612400 -508.16521 -508.16521 -9.8745217e-09 -1.454171e-08 -3.9780945e-08 2.469909e-08 -508.16521 0 612500 -508.16521 -508.16521 1.2876034e-09 3.9711888e-09 1.2133588e-10 -2.297146e-10 -508.16521 0 612506 -508.16521 -508.16521 -5.7929809e-10 -4.8245517e-10 -4.4340812e-09 3.1786421e-09 -508.16521 0 Loop time of 1.04148 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.164841452 -508.165211156 -508.165211156 Force two-norm initial, final = 0.55625 4.78109e-12 Force max component initial, final = 0.471207 3.49811e-12 Final line search alpha, max atom move = 1 3.49811e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91573 | 0.91573 | 0.91573 | 0.0 | 87.93 Neigh | 0.0076485 | 0.0076485 | 0.0076485 | 0.0 | 0.73 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 2.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.09 Other | | 0.08847 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612506 -508.11144 -508.11144 -16.50366 -601.84184 209.20359 343.12727 -508.11144 0 612600 -508.11186 -508.11186 -1.3438532 -4.7625913 -1.7236458 2.4546776 -508.11186 0 612700 -508.11186 -508.11186 1.0058351 0.99932296 1.2582412 0.75994107 -508.11186 0 612800 -508.11186 -508.11186 0.14501444 0.16843565 0.16318103 0.10342666 -508.11186 0 612900 -508.11186 -508.11186 -0.0020077154 0.28521172 -0.33911611 0.047881242 -508.11186 0 613000 -508.11186 -508.11186 0.00036998338 -0.00074871149 0.0065290853 -0.0046704237 -508.11186 0 613100 -508.11186 -508.11186 4.3827153e-05 2.2331651e-05 9.8557786e-05 1.0592022e-05 -508.11186 0 613200 -508.11186 -508.11186 1.5300974e-07 -9.3159802e-07 1.5470295e-08 1.3751569e-06 -508.11186 0 613300 -508.11186 -508.11186 2.6358284e-09 -7.5880203e-09 4.9127411e-09 1.0582764e-08 -508.11186 0 613400 -508.11186 -508.11186 -3.4296687e-09 -1.8409802e-08 -1.6757183e-08 2.487798e-08 -508.11186 0 613423 -508.11186 -508.11186 1.9989258e-09 1.008029e-09 3.8918748e-09 1.0968735e-09 -508.11186 0 Loop time of 0.997032 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.111442543 -508.111858535 -508.111858535 Force two-norm initial, final = 0.576893 3.70674e-12 Force max component initial, final = 0.474871 3.07036e-12 Final line search alpha, max atom move = 1 3.07036e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86268 | 0.86268 | 0.86268 | 0.0 | 86.52 Neigh | 0.019954 | 0.019954 | 0.019954 | 0.0 | 2.00 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 2.79 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.09 Other | | 0.08544 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613423 -508.0377 -508.0377 35.637847 -538.69129 219.355 426.24984 -508.0377 0 613500 -508.0383 -508.0383 -22.227016 -31.183545 -15.036343 -20.461161 -508.0383 0 613600 -508.0383 -508.0383 0.21920591 -0.07629214 0.55903308 0.17487679 -508.0383 0 613700 -508.0383 -508.0383 0.23329787 -0.10139958 0.61732263 0.18397057 -508.0383 0 613800 -508.0383 -508.0383 0.026455128 0.39098838 0.033572248 -0.34519524 -508.0383 0 613900 -508.0383 -508.0383 0.0004992038 -0.00030736007 0.0012905417 0.00051442982 -508.0383 0 614000 -508.0383 -508.0383 1.3159321e-07 5.8098181e-07 1.3022439e-06 -1.4884461e-06 -508.0383 0 614100 -508.0383 -508.0383 4.4178774e-09 9.9635216e-09 -2.7815046e-09 6.0716151e-09 -508.0383 0 614115 -508.0383 -508.0383 -2.235663e-09 -1.5519581e-09 -1.9640945e-10 -4.9586213e-09 -508.0383 0 Loop time of 0.738077 on 1 procs for 692 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 = -508.037695951 -508.03830116 -508.03830116 Force two-norm initial, final = 0.578463 4.42413e-12 Force max component initial, final = 0.425044 3.91205e-12 Final line search alpha, max atom move = 1 3.91205e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6358 | 0.6358 | 0.6358 | 0.0 | 86.14 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.52 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06208 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 38 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 : 614115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614115 -507.95287 -507.95287 173.48088 -337.73979 225.32092 632.86151 -507.95287 0 614200 -507.95422 -507.95422 -1.1372321 -2.0182099 -1.1748945 -0.21859188 -507.95422 0 614300 -507.95424 -507.95424 -0.16575868 -1.4034187 0.45041583 0.45572677 -507.95424 0 614400 -507.95424 -507.95424 -0.002554262 -0.005327192 0.016234748 -0.018570342 -507.95424 0 614500 -507.95424 -507.95424 0.00047816384 0.0049601824 -0.0039038991 0.00037820822 -507.95424 0 614600 -507.95424 -507.95424 7.907689e-09 -1.9870582e-07 1.8691044e-07 3.5518442e-08 -507.95424 0 614700 -507.95424 -507.95424 -5.5514215e-09 -1.0770972e-08 -1.8369778e-08 1.2486486e-08 -507.95424 0 614800 -507.95424 -507.95424 -1.9363435e-10 1.8985867e-09 -2.0257628e-09 -4.53727e-10 -507.95424 0 614843 -507.95424 -507.95424 -6.5118671e-10 1.6078769e-10 -3.2746053e-09 1.1602575e-09 -507.95424 0 Loop time of 0.753974 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.952869364 -507.954237201 -507.954237201 Force two-norm initial, final = 0.614811 2.98772e-12 Force max component initial, final = 0.499364 2.58397e-12 Final line search alpha, max atom move = 1 2.58397e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65071 | 0.65071 | 0.65071 | 0.0 | 86.30 Neigh | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.57 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.80 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.062 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614843 -507.87228 -507.87228 279.58426 -134.07348 207.46495 765.3613 -507.87228 0 614900 -507.87426 -507.87426 -26.279353 -4.089168 -45.698432 -29.050459 -507.87426 0 615000 -507.8743 -507.8743 1.3095232 1.4022471 -1.2936769 3.8199995 -507.8743 0 615100 -507.8743 -507.8743 2.2677587 3.3531625 -0.51250057 3.9626141 -507.8743 0 615200 -507.8743 -507.8743 0.042109711 0.12267338 -0.17457761 0.17823336 -507.8743 0 615300 -507.8743 -507.8743 0.00014426934 9.7825545e-05 0.00042529452 -9.0312035e-05 -507.8743 0 615400 -507.8743 -507.8743 3.1706067e-07 1.8013777e-06 -2.061824e-06 1.2116284e-06 -507.8743 0 615500 -507.8743 -507.8743 -1.8517639e-09 -2.7380031e-08 2.7806623e-08 -5.9818834e-09 -507.8743 0 615543 -507.8743 -507.8743 2.882584e-09 2.2697543e-09 2.6569461e-09 3.7210517e-09 -507.8743 0 Loop time of 0.755899 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.872277847 -507.874304019 -507.874304019 Force two-norm initial, final = 0.663971 5.0482e-12 Force max component initial, final = 0.603999 2.93649e-12 Final line search alpha, max atom move = 1 2.93649e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63544 | 0.63544 | 0.63544 | 0.0 | 84.06 Neigh | 0.035621 | 0.035621 | 0.035621 | 0.0 | 4.71 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 2.92 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.06188 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615543 -507.80521 -507.80521 257.65645 -56.823015 169.03378 660.75859 -507.80521 0 615600 -507.80668 -507.80668 -3.5236686 1.9725701 7.0725594 -19.616135 -507.80668 0 615700 -507.80671 -507.80671 0.47547525 -0.037152901 4.7617082 -3.2981296 -507.80671 0 615800 -507.80671 -507.80671 0.066471923 0.27036173 0.11617383 -0.18711979 -507.80671 0 615900 -507.80671 -507.80671 -0.0024440229 -0.0078602485 -0.0074099826 0.0079381625 -507.80671 0 616000 -507.80671 -507.80671 0.00018473199 4.7797576e-05 9.8752298e-05 0.00040764609 -507.80671 0 616100 -507.80671 -507.80671 1.1727379e-08 1.6663597e-08 -4.1007384e-08 5.9525923e-08 -507.80671 0 616200 -507.80671 -507.80671 1.7659107e-09 -2.8991153e-08 4.1255472e-08 -6.9665867e-09 -507.80671 0 616300 -507.80671 -507.80671 2.013776e-09 3.4582911e-09 2.9284799e-09 -3.4544301e-10 -507.80671 0 616358 -507.80671 -507.80671 1.7057233e-09 2.5497419e-09 1.2641987e-09 1.3032294e-09 -507.80671 0 Loop time of 0.851791 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.805205894 -507.806712862 -507.806712862 Force two-norm initial, final = 0.564666 3.01927e-12 Force max component initial, final = 0.521568 2.01312e-12 Final line search alpha, max atom move = 1 2.01312e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73333 | 0.73333 | 0.73333 | 0.0 | 86.09 Neigh | 0.021396 | 0.021396 | 0.021396 | 0.0 | 2.51 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 2.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.07181 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616358 -507.75441 -507.75441 219.12184 26.10291 127.30906 503.95354 -507.75441 0 616400 -507.75523 -507.75523 -26.944355 -30.960082 14.767006 -64.63999 -507.75523 0 616500 -507.75526 -507.75526 0.25325646 -0.8761003 0.068022147 1.5678475 -507.75526 0 616600 -507.75526 -507.75526 0.30530519 -0.2972449 0.30033857 0.91282189 -507.75526 0 616700 -507.75526 -507.75526 0.27794402 -0.35836323 0.14457852 1.0476168 -507.75526 0 616800 -507.75526 -507.75526 0.011476675 0.010451566 0.012338046 0.011640414 -507.75526 0 616900 -507.75526 -507.75526 -3.5381696e-05 -4.6924325e-05 -2.3739175e-05 -3.5481586e-05 -507.75526 0 617000 -507.75526 -507.75526 -1.5375911e-10 1.1027432e-08 2.2431697e-09 -1.3731879e-08 -507.75526 0 617036 -507.75526 -507.75526 2.8116298e-09 7.1324175e-09 3.0360369e-09 -1.7335649e-09 -507.75526 0 Loop time of 0.719886 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.754405444 -507.755263122 -507.755263122 Force two-norm initial, final = 0.427924 1.3015e-11 Force max component initial, final = 0.397883 5.6322e-12 Final line search alpha, max atom move = 1 5.6322e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6098 | 0.6098 | 0.6098 | 0.0 | 84.71 Neigh | 0.027323 | 0.027323 | 0.027323 | 0.0 | 3.80 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06076 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617036 -507.72161 -507.72161 129.77638 19.686142 69.25736 300.38565 -507.72161 0 617100 -507.72188 -507.72188 -0.85312986 -1.63771 -5.5286013 4.6069217 -507.72188 0 617200 -507.72189 -507.72189 -1.9804167 -2.226775 -2.2326703 -1.481805 -507.72189 0 617300 -507.72189 -507.72189 -0.069680623 -0.81402708 -0.024229974 0.62921518 -507.72189 0 617400 -507.72189 -507.72189 -4.1653435 -3.0819235 -5.4250929 -3.9890141 -507.72189 0 617500 -507.72189 -507.72189 -0.0018517149 0.0041923979 0.015792009 -0.025539552 -507.72189 0 617600 -507.72189 -507.72189 0.00084556404 0.00070193822 0.00092977905 0.00090497486 -507.72189 0 617700 -507.72189 -507.72189 4.8683226e-06 -5.9340359e-06 -2.2071924e-06 2.2746196e-05 -507.72189 0 617800 -507.72189 -507.72189 1.4064949e-07 -6.1984364e-07 -8.9673614e-07 1.9385282e-06 -507.72189 0 617900 -507.72189 -507.72189 -2.2306921e-09 -1.0167475e-08 -3.7024435e-10 3.8456435e-09 -507.72189 0 617923 -507.72189 -507.72189 -2.622199e-09 -4.4450524e-09 2.6342477e-10 -3.6849694e-09 -507.72189 0 Loop time of 0.912853 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.721608363 -507.721891002 -507.721891002 Force two-norm initial, final = 0.252258 5.05453e-12 Force max component initial, final = 0.237207 3.51053e-12 Final line search alpha, max atom move = 1 3.51053e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79052 | 0.79052 | 0.79052 | 0.0 | 86.60 Neigh | 0.016173 | 0.016173 | 0.016173 | 0.0 | 1.77 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.07892 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617923 -507.70659 -507.70659 18.09681 -22.672804 0.58201733 76.381218 -507.70659 0 618000 -507.70662 -507.70662 -0.09050513 0.36925233 -0.27110589 -0.36966183 -507.70662 0 618100 -507.70662 -507.70662 -0.76276119 -0.42027579 -0.95961328 -0.90839451 -507.70662 0 618200 -507.70662 -507.70662 0.23329117 0.12049056 0.29894963 0.28043331 -507.70662 0 618300 -507.70662 -507.70662 -0.0054531965 -0.011272272 -0.0040175928 -0.0010697245 -507.70662 0 618400 -507.70662 -507.70662 -0.027564324 -0.028072337 -0.017699128 -0.036921508 -507.70662 0 618500 -507.70662 -507.70662 -0.00018271567 0.00026507411 -0.00013467548 -0.00067854566 -507.70662 0 618600 -507.70662 -507.70662 4.0488489e-05 -9.8023437e-05 -5.1570761e-05 0.00027105967 -507.70662 0 618700 -507.70662 -507.70662 -9.7685301e-06 3.0480121e-05 -4.6157251e-05 -1.362846e-05 -507.70662 0 618799 -507.70662 -507.70662 2.5237557e-08 5.0333422e-08 3.6490243e-09 2.1730225e-08 -507.70662 0 Loop time of 0.926442 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.706592696 -507.706616149 -507.706616149 Force two-norm initial, final = 0.0652974 4.42537e-11 Force max component initial, final = 0.0603237 3.9753e-11 Final line search alpha, max atom move = 1 3.9753e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81043 | 0.81043 | 0.81043 | 0.0 | 87.48 Neigh | 0.0069194 | 0.0069194 | 0.0069194 | 0.0 | 0.75 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 2.81 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.10 Other | | 0.08187 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618799 -507.70998 -507.70998 -93.730661 -61.62311 -70.340493 -149.22838 -507.70998 0 618800 -507.70998 -507.70998 25.640125 39.514755 35.729892 1.6757293 -507.70998 0 618900 -507.71016 -507.71016 -1.2097226 -0.44007951 -0.48317506 -2.7059131 -507.71016 0 619000 -507.71017 -507.71017 -0.66364747 -0.67964189 -1.6237364 0.31243591 -507.71017 0 619100 -507.71017 -507.71017 0.022699414 -0.68307234 -0.2677068 1.0188774 -507.71017 0 619200 -507.71017 -507.71017 -0.0072727883 -1.3643707 1.3107101 0.031842235 -507.71017 0 619300 -507.71017 -507.71017 7.1771327e-05 0.0004162717 -0.00036254786 0.00016159014 -507.71017 0 619400 -507.71017 -507.71017 7.4806126e-05 5.7189114e-05 9.4962479e-05 7.2266786e-05 -507.71017 0 619500 -507.71017 -507.71017 5.0217772e-09 1.6798186e-08 -8.317886e-09 6.5850312e-09 -507.71017 0 619533 -507.71017 -507.71017 -1.6868724e-10 -1.5139533e-09 -4.2052227e-09 5.2131142e-09 -507.71017 0 Loop time of 0.74736 on 1 procs for 734 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 = -507.709977462 -507.710165858 -507.710165858 Force two-norm initial, final = 0.151944 1.59625e-11 Force max component initial, final = 0.117858 4.11707e-12 Final line search alpha, max atom move = 1 4.11707e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64959 | 0.64959 | 0.64959 | 0.0 | 86.92 Neigh | 0.011467 | 0.011467 | 0.011467 | 0.0 | 1.53 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 2.85 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.09 Other | | 0.06413 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619533 -507.73301 -507.73301 -175.06997 -39.270027 -134.45933 -351.48055 -507.73301 0 619600 -507.73371 -507.73371 -5.1926992 -13.140896 -3.6474915 1.2102904 -507.73371 0 619700 -507.73372 -507.73372 0.40120457 -1.6505745 1.4163613 1.4378269 -507.73372 0 619800 -507.73372 -507.73372 -0.0083013165 0.0061648731 -0.011935214 -0.019133609 -507.73372 0 619900 -507.73372 -507.73372 -0.0002022972 0.0084191619 -0.0068112672 -0.0022147864 -507.73372 0 620000 -507.73372 -507.73372 8.2834547e-07 8.2337982e-06 -5.8993037e-06 1.5054192e-07 -507.73372 0 620100 -507.73372 -507.73372 -1.7528289e-08 -3.2192282e-08 -3.0083621e-08 9.6910376e-09 -507.73372 0 620189 -507.73372 -507.73372 -1.8142925e-09 4.482221e-09 1.6261517e-08 -2.6186615e-08 -507.73372 0 Loop time of 0.718358 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.733011378 -507.733721642 -507.733721642 Force two-norm initial, final = 0.319472 2.62583e-11 Force max component initial, final = 0.277568 2.06788e-11 Final line search alpha, max atom move = 1 2.06788e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61502 | 0.61502 | 0.61502 | 0.0 | 85.61 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.78 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.87 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06194 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620189 -507.77514 -507.77514 -207.41769 72.154207 -186.84071 -507.56657 -507.77514 0 620200 -507.77625 -507.77625 -12.195658 29.943599 -87.148313 20.617739 -507.77625 0 620300 -507.77651 -507.77651 17.881769 16.298606 16.911795 20.434906 -507.77651 0 620400 -507.77651 -507.77651 2.1496181 3.2211674 -0.18732658 3.4150134 -507.77651 0 620500 -507.77651 -507.77651 0.78051163 -2.7928682 1.9375817 3.1968214 -507.77651 0 620600 -507.77651 -507.77651 0.051982495 0.26421751 0.075169067 -0.18343909 -507.77651 0 620700 -507.77651 -507.77651 -0.0068668206 -0.0052036304 -0.0055072053 -0.0098896259 -507.77651 0 620800 -507.77651 -507.77651 5.5984168e-06 1.127861e-05 2.1217345e-05 -1.5700704e-05 -507.77651 0 620900 -507.77651 -507.77651 2.1764009e-08 -4.6947899e-08 3.3840756e-08 7.8399171e-08 -507.77651 0 621000 -507.77651 -507.77651 3.7717119e-09 1.354822e-09 3.7482753e-09 6.2120385e-09 -507.77651 0 621100 -507.77651 -507.77651 -1.022303e-09 8.5202717e-11 -2.0792675e-09 -1.0728441e-09 -507.77651 0 Loop time of 0.955645 on 1 procs for 911 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 = -507.775141563 -507.776511329 -507.776511329 Force two-norm initial, final = 0.457683 2.81776e-12 Force max component initial, final = 0.400758 1.64142e-12 Final line search alpha, max atom move = 1 1.64142e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80925 | 0.80925 | 0.80925 | 0.0 | 84.68 Neigh | 0.036943 | 0.036943 | 0.036943 | 0.0 | 3.87 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 2.91 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.11 Other | | 0.08043 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621100 -507.83408 -507.83408 -223.9686 176.52696 -236.25715 -612.17561 -507.83408 0 621200 -507.83593 -507.83593 -25.490156 -34.734974 -44.891007 3.155514 -507.83593 0 621300 -507.83597 -507.83597 -15.161213 -20.129256 -21.720638 -3.6337444 -507.83597 0 621400 -507.83597 -507.83597 3.6298986 1.7747826 2.9927477 6.1221653 -507.83597 0 621500 -507.83597 -507.83597 0.051551022 -0.51615745 0.73003625 -0.059225732 -507.83597 0 621600 -507.83597 -507.83597 0.036560332 -0.0080341439 0.10754322 0.010171921 -507.83597 0 621632 -507.83597 -507.83597 -0.0028264853 0.0041523611 -0.0083440862 -0.0042877308 -507.83597 0 Loop time of 0.708127 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 = -507.834076483 -507.835972506 -507.835972506 Force two-norm initial, final = 0.566712 8.12886e-06 Force max component initial, final = 0.483241 6.58555e-06 Final line search alpha, max atom move = 1 6.58555e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47604 | 0.47604 | 0.47604 | 0.0 | 67.23 Neigh | 0.15752 | 0.15752 | 0.15752 | 0.0 | 22.25 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.72 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.04761 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 314 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621632 -507.90268 -507.90268 -103.42453 423.26733 -258.2917 -475.24921 -507.90268 0 621700 -507.90383 -507.90383 0.71043646 8.5186817 -11.378383 4.9910111 -507.90383 0 621800 -507.90384 -507.90384 -0.87705996 -2.0432433 -1.4789609 0.89102433 -507.90384 0 621900 -507.90384 -507.90384 -0.23310992 0.52793446 2.6245548 -3.851819 -507.90384 0 622000 -507.90384 -507.90384 0.21087896 0.030088996 0.23156734 0.37098054 -507.90384 0 622100 -507.90384 -507.90384 0.091921849 -0.7792402 0.4986096 0.55639614 -507.90384 0 622200 -507.90384 -507.90384 -0.054316421 -0.030387274 -0.077667603 -0.054894388 -507.90384 0 622300 -507.90384 -507.90384 -0.0017769476 -0.0027697635 -0.00070044582 -0.0018606335 -507.90384 0 622400 -507.90384 -507.90384 7.9600828e-06 5.3400316e-06 9.9740351e-06 8.5661817e-06 -507.90384 0 622500 -507.90384 -507.90384 6.6457986e-09 2.3013297e-08 -9.2570099e-09 6.1811083e-09 -507.90384 0 622582 -507.90384 -507.90384 -9.2372564e-09 -1.7193539e-08 7.0521431e-10 -1.1223445e-08 -507.90384 0 Loop time of 0.989187 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.902684084 -507.903836235 -507.903836235 Force two-norm initial, final = 0.56147 1.67275e-11 Force max component initial, final = 0.37506 1.35644e-11 Final line search alpha, max atom move = 1 1.35644e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85565 | 0.85565 | 0.85565 | 0.0 | 86.50 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 1.94 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 2.84 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.10 Other | | 0.08506 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622582 -507.96563 -507.96563 37.244636 644.72122 -245.8993 -287.08802 -507.96563 0 622600 -507.96607 -507.96607 6.4450205 -0.63695885 6.3296454 13.642375 -507.96607 0 622700 -507.96612 -507.96612 -1.1845161 -1.265375 -1.4815773 -0.80659612 -507.96612 0 622800 -507.96612 -507.96612 -0.36389599 -0.47881071 -0.22255806 -0.39031921 -507.96612 0 622900 -507.96612 -507.96612 0.0060162904 -0.034128227 0.0075470051 0.044630093 -507.96612 0 623000 -507.96612 -507.96612 -0.00033278632 -0.00019123913 -0.0004773857 -0.00032973412 -507.96612 0 623100 -507.96612 -507.96612 -1.3422756e-07 -1.4946783e-07 2.2701835e-06 -2.5233984e-06 -507.96612 0 623200 -507.96612 -507.96612 1.8953648e-08 1.4193456e-08 3.5284967e-08 7.3825203e-09 -507.96612 0 623263 -507.96612 -507.96612 1.2409091e-09 -2.767788e-10 -1.2757485e-09 5.2752546e-09 -507.96612 0 Loop time of 0.685028 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.965630507 -507.966117706 -507.966117706 Force two-norm initial, final = 0.596224 4.98773e-12 Force max component initial, final = 0.508739 4.16313e-12 Final line search alpha, max atom move = 1 4.16313e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5909 | 0.5909 | 0.5909 | 0.0 | 86.26 Neigh | 0.017093 | 0.017093 | 0.017093 | 0.0 | 2.50 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 2.84 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05678 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623263 -508.01413 -508.01413 75.704754 689.60839 -219.31537 -243.17876 -508.01413 0 623300 -508.01448 -508.01448 -16.782589 -33.234597 4.5579096 -21.67108 -508.01448 0 623400 -508.0145 -508.0145 -0.55620884 -0.58923982 -1.5174279 0.4380412 -508.0145 0 623500 -508.0145 -508.0145 -0.020447111 -0.24780331 0.070622385 0.11583959 -508.0145 0 623600 -508.0145 -508.0145 0.0016274943 -0.045342467 0.022865023 0.027359927 -508.0145 0 623700 -508.0145 -508.0145 -8.4989598e-06 -0.00017033991 0.0001911434 -4.6300373e-05 -508.0145 0 623800 -508.0145 -508.0145 -7.077892e-08 -1.0485714e-07 -3.8431586e-08 -6.9048034e-08 -508.0145 0 623900 -508.0145 -508.0145 3.0029868e-08 6.4434451e-08 2.6178728e-08 -5.2357295e-10 -508.0145 0 623984 -508.0145 -508.0145 9.81289e-10 6.132206e-10 1.8530697e-10 2.1453394e-09 -508.0145 0 Loop time of 0.741488 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014125689 -508.014496096 -508.014496096 Force two-norm initial, final = 0.606133 2.64122e-12 Force max component initial, final = 0.544146 1.69305e-12 Final line search alpha, max atom move = 1 1.69305e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63964 | 0.63964 | 0.63964 | 0.0 | 86.26 Neigh | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.36 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.85 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.0624 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 38 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 : 623984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623984 -508.04634 -508.04634 80.686256 651.53477 -184.39815 -225.07786 -508.04634 0 624000 -508.04662 -508.04662 -32.674761 -46.459165 -7.6533913 -43.911725 -508.04662 0 624100 -508.04667 -508.04667 4.4138731 -2.5626213 -0.048201913 15.852442 -508.04667 0 624200 -508.04667 -508.04667 -1.0379175 -0.58925939 1.0222321 -3.5467253 -508.04667 0 624300 -508.04667 -508.04667 1.2507644 1.6004664 1.220382 0.93144472 -508.04667 0 624400 -508.04667 -508.04667 0.53710505 0.76734214 0.42136827 0.42260475 -508.04667 0 624417 -508.04667 -508.04667 -0.0093277587 -0.03354633 -0.01687141 0.022434463 -508.04667 0 Loop time of 0.479965 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046337703 -508.046670483 -508.046670483 Force two-norm initial, final = 0.566261 4.21181e-05 Force max component initial, final = 0.514103 2.64623e-05 Final line search alpha, max atom move = 1 2.64623e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38761 | 0.38761 | 0.38761 | 0.0 | 80.76 Neigh | 0.0391 | 0.0391 | 0.0391 | 0.0 | 8.15 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03802 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 78 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 : 624417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624417 -508.06248 -508.06248 104.0314 592.04787 -143.61547 -136.33819 -508.06248 0 624500 -508.06265 -508.06265 -2.706608 -3.5138642 -0.03173726 -4.5742225 -508.06265 0 624600 -508.06265 -508.06265 -1.5281008 -3.5790589 -0.50721717 -0.49802643 -508.06265 0 624700 -508.06265 -508.06265 -0.85564382 -1.5423059 0.5641625 -1.588788 -508.06265 0 624800 -508.06265 -508.06265 0.14449169 -0.050764064 0.38748394 0.096755186 -508.06265 0 624900 -508.06265 -508.06265 -0.0024373356 0.0032420219 0.0017367339 -0.012290763 -508.06265 0 625000 -508.06265 -508.06265 -0.0010111525 -0.00086404899 -0.0008348041 -0.0013346045 -508.06265 0 625100 -508.06265 -508.06265 -2.7506368e-05 -6.5618126e-05 -6.9287104e-05 5.2386124e-05 -508.06265 0 625200 -508.06265 -508.06265 2.872705e-07 2.7292803e-07 -3.0390668e-07 8.9279015e-07 -508.06265 0 625300 -508.06265 -508.06265 -1.3375677e-09 -1.3948772e-09 -5.0545893e-09 2.4367634e-09 -508.06265 0 625314 -508.06265 -508.06265 -9.9247392e-09 -6.654792e-09 -1.277826e-08 -1.0341165e-08 -508.06265 0 Loop time of 0.876943 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062476807 -508.062650662 -508.062650662 Force two-norm initial, final = 0.494076 1.57265e-11 Force max component initial, final = 0.467162 1.00844e-11 Final line search alpha, max atom move = 1 1.00844e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77073 | 0.77073 | 0.77073 | 0.0 | 87.89 Neigh | 0.0063155 | 0.0063155 | 0.0063155 | 0.0 | 0.72 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.77 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.07455 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625314 -508.0623 -508.0623 136.54992 492.36796 -111.23759 28.51939 -508.0623 0 625400 -508.06236 -508.06236 -0.23465774 4.729709 -1.167658 -4.2660242 -508.06236 0 625500 -508.06237 -508.06237 -1.7788271 -2.0081577 -0.26194385 -3.0663799 -508.06237 0 625600 -508.06237 -508.06237 -0.13219444 -0.10107618 -1.4484975 1.1529904 -508.06237 0 625700 -508.06237 -508.06237 0.20803219 0.19065764 -0.034943568 0.46838251 -508.06237 0 625777 -508.06237 -508.06237 -0.00074948601 0.003153866 -0.0093202181 0.0039178941 -508.06237 0 Loop time of 0.486169 on 1 procs for 463 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 = -508.062302274 -508.062365498 -508.062365498 Force two-norm initial, final = 0.399372 8.47427e-06 Force max component initial, final = 0.388517 7.35579e-06 Final line search alpha, max atom move = 1 7.35579e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42452 | 0.42452 | 0.42452 | 0.0 | 87.32 Neigh | 0.0054033 | 0.0054033 | 0.0054033 | 0.0 | 1.11 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 2.79 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.04216 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625777 -508.04519 -508.04519 144.29086 304.9143 -99.618079 227.57635 -508.04519 0 625800 -508.0455 -508.0455 -31.765143 -39.018957 21.47763 -77.754102 -508.0455 0 625900 -508.04554 -508.04554 0.028390086 -1.5513217 2.0723776 -0.43588564 -508.04554 0 626000 -508.04554 -508.04554 0.03616804 -0.0063536516 0.14267327 -0.027815499 -508.04554 0 626048 -508.04554 -508.04554 0.00066769366 -0.0034378272 0.0034628256 0.0019780826 -508.04554 0 Loop time of 0.300263 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 = -508.045189372 -508.045538537 -508.045538537 Force two-norm initial, final = 0.318999 6.62417e-06 Force max component initial, final = 0.240622 2.73324e-06 Final line search alpha, max atom move = 1 2.73324e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25199 | 0.25199 | 0.25199 | 0.0 | 83.92 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 4.39 Comm | 0.0089662 | 0.0089662 | 0.0089662 | 0.0 | 2.99 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.09 Other | | 0.0258 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626048 -508.01142 -508.01142 128.31822 74.271064 -111.36488 422.04848 -508.01142 0 626100 -508.0124 -508.0124 7.7042401 -10.235533 -19.966744 53.314997 -508.0124 0 626200 -508.01244 -508.01244 0.14144616 1.3507499 -1.3782918 0.45188036 -508.01244 0 626300 -508.01244 -508.01244 -1.9114052 -3.0190322 -1.0852912 -1.6298923 -508.01244 0 626400 -508.01244 -508.01244 0.10319571 -0.76840026 2.5552557 -1.4772683 -508.01244 0 626500 -508.01244 -508.01244 -0.0016243702 -0.030779484 -0.012502286 0.03840866 -508.01244 0 626600 -508.01244 -508.01244 0.001070558 0.001147773 0.0010067256 0.0010571753 -508.01244 0 626663 -508.01244 -508.01244 -1.3947116e-06 -4.7989494e-05 -7.3481559e-06 5.1153516e-05 -508.01244 0 Loop time of 0.6919 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.011424227 -508.012442057 -508.012442057 Force two-norm initial, final = 0.372414 8.53414e-08 Force max component initial, final = 0.333104 4.03719e-08 Final line search alpha, max atom move = 1 4.03719e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58369 | 0.58369 | 0.58369 | 0.0 | 84.36 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 3.87 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.09 Other | | 0.06018 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626663 -507.96211 -507.96211 103.11407 -131.87163 -118.98215 560.196 -507.96211 0 626700 -507.96361 -507.96361 -88.383802 -175.53283 49.082953 -138.70153 -507.96361 0 626800 -507.9637 -507.9637 0.047375543 -0.45056578 1.0920824 -0.49939 -507.9637 0 626900 -507.9637 -507.9637 -0.54279374 -0.84151923 0.086136927 -0.87299891 -507.9637 0 627000 -507.9637 -507.9637 -0.077975427 0.01420123 -0.13937129 -0.10875622 -507.9637 0 627100 -507.9637 -507.9637 0.021958766 0.073133883 -0.049460257 0.042202671 -507.9637 0 627200 -507.9637 -507.9637 0.0016000559 0.00045927378 0.0027726664 0.0015682275 -507.9637 0 627300 -507.9637 -507.9637 0.00035977051 -0.00019585511 -0.0015307514 0.002805918 -507.9637 0 627400 -507.9637 -507.9637 -5.6676706e-07 -1.0635065e-06 2.7562492e-07 -9.1241962e-07 -507.9637 0 627500 -507.9637 -507.9637 2.928027e-08 5.7755917e-08 1.7761154e-08 1.2323739e-08 -507.9637 0 627600 -507.9637 -507.9637 6.7928078e-09 2.3415693e-08 -1.2962768e-08 9.9254987e-09 -507.9637 0 627623 -507.9637 -507.9637 2.1546626e-10 -1.3841964e-09 -1.3252312e-09 3.3558265e-09 -507.9637 0 Loop time of 0.979786 on 1 procs for 960 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962111226 -507.963698274 -507.963698274 Force two-norm initial, final = 0.491751 4.39729e-12 Force max component initial, final = 0.442213 2.6488e-12 Final line search alpha, max atom move = 1 2.6488e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84591 | 0.84591 | 0.84591 | 0.0 | 86.34 Neigh | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.08 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 2.87 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.10 Other | | 0.08419 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627623 -507.89766 -507.89766 58.042078 -306.35989 -116.65917 597.14529 -507.89766 0 627700 -507.8993 -507.8993 6.1789104 7.3523935 0.62043676 10.563901 -507.8993 0 627800 -507.8993 -507.8993 -0.24413696 -1.877329 0.61603198 0.52888614 -507.8993 0 627900 -507.8993 -507.8993 -0.77927166 -1.4868053 -0.88372347 0.032713738 -507.8993 0 628000 -507.8993 -507.8993 0.021488387 0.016112924 0.01182958 0.036522656 -507.8993 0 628100 -507.8993 -507.8993 0.00081501981 0.00076225345 0.002028931 -0.00034612507 -507.8993 0 628200 -507.8993 -507.8993 4.0634197e-06 -3.8169636e-06 6.2724283e-06 9.7347942e-06 -507.8993 0 628300 -507.8993 -507.8993 1.6192824e-08 -1.8562799e-07 1.9241221e-07 4.1794249e-08 -507.8993 0 628400 -507.8993 -507.8993 2.5335945e-08 -3.4238062e-08 1.7968124e-08 9.2277774e-08 -507.8993 0 628465 -507.8993 -507.8993 -1.0299568e-08 1.4137827e-08 -1.6746337e-08 -2.8290194e-08 -507.8993 0 Loop time of 0.855755 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.897659578 -507.899303201 -507.899303201 Force two-norm initial, final = 0.564075 2.83388e-11 Force max component initial, final = 0.47146 2.23327e-11 Final line search alpha, max atom move = 1 2.23327e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73123 | 0.73123 | 0.73123 | 0.0 | 85.45 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.88 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 2.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.07349 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628465 -507.81765 -507.81765 3.1302716 -453.32915 -112.65491 575.37488 -507.81765 0 628500 -507.81902 -507.81902 -108.32636 -92.789196 -86.415182 -145.77469 -507.81902 0 628600 -507.81913 -507.81913 -4.4749732 -7.2764501 -2.3793322 -3.7691372 -507.81913 0 628700 -507.81913 -507.81913 -1.0714077 -0.69402578 0.10854844 -2.6287458 -507.81913 0 628800 -507.81913 -507.81913 -0.19526422 0.81306586 -2.2849743 0.88611579 -507.81913 0 628900 -507.81913 -507.81913 0.00061212339 -0.0050390438 -0.0044153134 0.011290727 -507.81913 0 629000 -507.81913 -507.81913 1.0728659e-05 -8.6324377e-05 -9.8582295e-05 0.00021709265 -507.81913 0 629100 -507.81913 -507.81913 4.9349869e-06 7.8144186e-08 1.8518499e-06 1.2874967e-05 -507.81913 0 629200 -507.81913 -507.81913 5.4996473e-09 9.0083442e-09 1.2303248e-08 -4.8126501e-09 -507.81913 0 629284 -507.81913 -507.81913 1.9241927e-09 6.0842818e-09 8.0868027e-10 -1.1203841e-09 -507.81913 0 Loop time of 0.858313 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.817653394 -507.819128514 -507.819128514 Force two-norm initial, final = 0.607739 5.25655e-12 Force max component initial, final = 0.454332 4.80574e-12 Final line search alpha, max atom move = 1 4.80574e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71914 | 0.71914 | 0.71914 | 0.0 | 83.79 Neigh | 0.038275 | 0.038275 | 0.038275 | 0.0 | 4.46 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 3.09 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.07337 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629284 -507.72384 -507.72384 -18.729133 -557.24393 -101.1768 602.23333 -507.72384 0 629300 -507.72525 -507.72525 5.8641114 28.164765 -15.652505 5.0800747 -507.72525 0 629400 -507.72549 -507.72549 10.231218 8.0352726 14.752459 7.9059224 -507.72549 0 629500 -507.7255 -507.7255 0.54873105 -2.406693 1.8202536 2.2326326 -507.7255 0 629600 -507.7255 -507.7255 -0.040674662 0.18721288 -0.17505696 -0.13417991 -507.7255 0 629700 -507.7255 -507.7255 -0.0018095263 -0.0049875506 -0.0048307054 0.0043896772 -507.7255 0 629800 -507.7255 -507.7255 -8.9845062e-05 0.00038953109 0.0015552563 -0.0022143226 -507.7255 0 629900 -507.7255 -507.7255 5.1272217e-07 1.6142523e-07 5.437837e-07 8.3295758e-07 -507.7255 0 630000 -507.7255 -507.7255 -9.5232332e-08 -9.7859342e-08 -1.2221844e-07 -6.5619218e-08 -507.7255 0 630100 -507.7255 -507.7255 -6.3536349e-10 -6.1865345e-10 -7.7723779e-10 -5.1019924e-10 -507.7255 0 630163 -507.7255 -507.7255 5.2911913e-09 8.4491297e-09 -1.6904835e-09 9.1149278e-09 -507.7255 0 Loop time of 0.871178 on 1 procs for 879 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 = -507.72383955 -507.72550038 -507.72550038 Force two-norm initial, final = 0.675365 1.00603e-11 Force max component initial, final = 0.475584 7.19683e-12 Final line search alpha, max atom move = 1 7.19683e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73777 | 0.73777 | 0.73777 | 0.0 | 84.69 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 3.64 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 3.00 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.07459 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630163 -507.67968 -507.67968 31.06774 51.743994 -268.46636 309.92558 -507.67968 0 630200 -507.68003 -507.68003 4.5350893 5.6080355 5.3126884 2.6845439 -507.68003 0 630300 -507.68005 -507.68005 -0.091572148 0.22610075 0.4320661 -0.93288329 -507.68005 0 630400 -507.68005 -507.68005 0.00049496272 -0.011498139 0.0059960054 0.0069870213 -507.68005 0 630500 -507.68005 -507.68005 -5.0935267e-08 -1.9245462e-06 4.0622176e-06 -2.2904772e-06 -507.68005 0 630600 -507.68005 -507.68005 -2.7669407e-08 -5.7025954e-08 -1.5929473e-08 -1.0052795e-08 -507.68005 0 630638 -507.68005 -507.68005 8.4422903e-10 7.3636564e-11 1.6541481e-09 8.0490238e-10 -507.68005 0 Loop time of 0.493626 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.679677648 -507.68005263 -507.68005263 Force two-norm initial, final = 0.335074 4.72149e-12 Force max component initial, final = 0.244772 1.30663e-12 Final line search alpha, max atom move = 1 1.30663e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42135 | 0.42135 | 0.42135 | 0.0 | 85.36 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.70 Comm | 0.014618 | 0.014618 | 0.014618 | 0.0 | 2.96 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04374 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630638 -507.57319 -507.57319 85.4154 -517.3151 -83.388343 856.94965 -507.57319 0 630700 -507.57669 -507.57669 -0.2497338 -4.4607072 1.4721212 2.2393846 -507.57669 0 630800 -507.5768 -507.5768 0.89459225 0.94349155 0.95315596 0.78712925 -507.5768 0 630900 -507.5768 -507.5768 0.005799577 -0.11732522 -0.059675692 0.19439964 -507.5768 0 631000 -507.5768 -507.5768 -0.0083167756 -0.011502915 -0.015349023 0.0019016105 -507.5768 0 631100 -507.5768 -507.5768 -0.0024441026 -0.002299883 -0.0024289207 -0.0026035042 -507.5768 0 631200 -507.5768 -507.5768 -1.170372e-06 -4.3905959e-06 2.896058e-06 -2.0165782e-06 -507.5768 0 631300 -507.5768 -507.5768 -3.1382639e-09 -1.2517804e-09 -2.4573782e-09 -5.7056329e-09 -507.5768 0 631400 -507.5768 -507.5768 -1.0135828e-08 -4.8004205e-09 -2.2472667e-08 -3.1343964e-09 -507.5768 0 631452 -507.5768 -507.5768 5.9004846e-11 3.6693721e-10 2.1218514e-09 -2.3117741e-09 -507.5768 0 Loop time of 0.802492 on 1 procs for 814 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 = -507.573192323 -507.576797547 -507.576797547 Force two-norm initial, final = 0.830831 3.59157e-12 Force max component initial, final = 0.676851 1.82572e-12 Final line search alpha, max atom move = 1 1.82572e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68704 | 0.68704 | 0.68704 | 0.0 | 85.61 Neigh | 0.021148 | 0.021148 | 0.021148 | 0.0 | 2.64 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 2.96 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.10 Other | | 0.06956 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631452 -507.47682 -507.47682 47.128525 -565.01442 -107.39862 813.79862 -507.47682 0 631500 -507.48012 -507.48012 -15.227303 -23.149357 -33.475678 10.943128 -507.48012 0 631600 -507.48025 -507.48025 1.9067312 -0.96347405 0.76705555 5.9166121 -507.48025 0 631700 -507.48025 -507.48025 0.58309353 0.44710117 0.05329605 1.2488834 -507.48025 0 631800 -507.48025 -507.48025 0.4756071 0.34196823 -0.43223087 1.517084 -507.48025 0 631900 -507.48025 -507.48025 -0.008931521 -0.084068644 0.027439387 0.029834694 -507.48025 0 632000 -507.48025 -507.48025 -0.00055854398 0.0012855439 -0.0031866744 0.00022549857 -507.48025 0 632100 -507.48025 -507.48025 -1.1444669e-05 -8.9878091e-06 -1.1150067e-05 -1.4196131e-05 -507.48025 0 632200 -507.48025 -507.48025 -4.2504425e-07 -3.1919429e-07 -5.5937687e-07 -3.965616e-07 -507.48025 0 632300 -507.48025 -507.48025 -5.354264e-09 -1.0559662e-08 -1.5759563e-08 1.0256434e-08 -507.48025 0 632383 -507.48025 -507.48025 -1.2199597e-08 -1.671837e-08 -5.3719202e-09 -1.45085e-08 -507.48025 0 Loop time of 0.933543 on 1 procs for 931 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 = -507.47682049 -507.480254746 -507.480254746 Force two-norm initial, final = 0.824257 1.8456e-11 Force max component initial, final = 0.642938 1.32141e-11 Final line search alpha, max atom move = 1 1.32141e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78437 | 0.78437 | 0.78437 | 0.0 | 84.02 Neigh | 0.039697 | 0.039697 | 0.039697 | 0.0 | 4.25 Comm | 0.028268 | 0.028268 | 0.028268 | 0.0 | 3.03 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.10 Other | | 0.08005 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632383 -507.38996 -507.38996 -40.468988 -603.04198 -152.32733 633.96235 -507.38996 0 632400 -507.39196 -507.39196 -264.22983 -46.888293 -392.43943 -353.36177 -507.39196 0 632500 -507.39225 -507.39225 -1.4604105 -1.4769097 -10.146486 7.2421639 -507.39225 0 632600 -507.39226 -507.39226 0.0074339733 -0.20923434 0.15629557 0.075240691 -507.39226 0 632700 -507.39226 -507.39226 -0.0038890852 -0.0051155438 0.0060097854 -0.012561497 -507.39226 0 632730 -507.39226 -507.39226 -0.0050754754 -0.0013893694 0.012300313 -0.02613737 -507.39226 0 Loop time of 0.368243 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 = -507.389956015 -507.392255239 -507.392255239 Force two-norm initial, final = 0.730979 2.30235e-05 Force max component initial, final = 0.500983 2.06524e-05 Final line search alpha, max atom move = 1 2.06524e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29944 | 0.29944 | 0.29944 | 0.0 | 81.32 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 7.16 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 3.15 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.09 Other | | 0.03041 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632730 -507.31326 -507.31326 -70.351877 -535.68223 -169.30971 493.93631 -507.31326 0 632800 -507.31475 -507.31475 -4.6529864 3.6373364 -4.372487 -13.223809 -507.31475 0 632900 -507.31476 -507.31476 0.010748836 0.077974172 0.31697887 -0.36270654 -507.31476 0 633000 -507.31476 -507.31476 0.15732023 0.35724846 0.57382807 -0.45911584 -507.31476 0 633100 -507.31476 -507.31476 -0.00010463047 -0.0017700631 0.0010709201 0.00038525156 -507.31476 0 633200 -507.31476 -507.31476 -1.0468583e-07 -3.231997e-07 8.3193889e-08 -7.4051682e-08 -507.31476 0 633300 -507.31476 -507.31476 -1.414571e-08 9.3552899e-09 -1.1323956e-08 -4.0468463e-08 -507.31476 0 633339 -507.31476 -507.31476 4.2794011e-09 7.6123336e-09 3.7771934e-09 1.4486763e-09 -507.31476 0 Loop time of 0.622502 on 1 procs for 609 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 = -507.313260975 -507.314762031 -507.314762031 Force two-norm initial, final = 0.614515 7.58017e-12 Force max component initial, final = 0.423387 6.0182e-12 Final line search alpha, max atom move = 1 6.0182e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 84.63 Neigh | 0.02277 | 0.02277 | 0.02277 | 0.0 | 3.66 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 2.97 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.05369 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633339 -507.24985 -507.24985 -50.660233 -389.03776 -158.17549 395.23255 -507.24985 0 633400 -507.25078 -507.25078 8.8598336 23.482261 3.9709988 -0.87375846 -507.25078 0 633500 -507.25081 -507.25081 1.242787 1.3754349 1.1827991 1.1701268 -507.25081 0 633600 -507.25081 -507.25081 0.4411231 0.53133267 0.44532093 0.3467157 -507.25081 0 633700 -507.25081 -507.25081 -0.53655871 -0.16915479 -0.7812728 -0.65924855 -507.25081 0 633800 -507.25081 -507.25081 0.010660168 -0.023636927 0.027352018 0.028265414 -507.25081 0 633900 -507.25081 -507.25081 0.00021196352 0.0012906089 -0.0019134335 0.0012587151 -507.25081 0 634000 -507.25081 -507.25081 8.4201826e-07 -9.7427802e-06 4.164196e-06 8.104639e-06 -507.25081 0 634100 -507.25081 -507.25081 8.2840132e-07 1.0140584e-06 4.9515864e-07 9.7598689e-07 -507.25081 0 634200 -507.25081 -507.25081 -3.5300877e-09 -6.2307592e-09 -2.9330406e-09 -1.4264631e-09 -507.25081 0 634282 -507.25081 -507.25081 3.2024072e-09 9.1412023e-09 2.9585474e-09 -2.4925282e-09 -507.25081 0 Loop time of 0.948434 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.249850813 -507.250807745 -507.250807745 Force two-norm initial, final = 0.475048 8.13838e-12 Force max component initial, final = 0.312418 7.22728e-12 Final line search alpha, max atom move = 1 7.22728e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80218 | 0.80218 | 0.80218 | 0.0 | 84.58 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 3.95 Comm | 0.02801 | 0.02801 | 0.02801 | 0.0 | 2.95 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.07961 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 80 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 : 634282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634282 -507.20269 -507.20269 -2.6225689 -201.04469 -125.65078 318.82776 -507.20269 0 634300 -507.20319 -507.20319 3.4397951 -14.116033 27.064114 -2.6286955 -507.20319 0 634400 -507.20326 -507.20326 -3.142619 0.90024388 1.7932528 -12.121354 -507.20326 0 634500 -507.20326 -507.20326 -0.57017535 -0.99898787 0.10952156 -0.82105975 -507.20326 0 634600 -507.20326 -507.20326 -0.31335216 0.063370723 -0.67916192 -0.32426528 -507.20326 0 634700 -507.20326 -507.20326 0.00055411227 -0.00027654038 0.00095227152 0.00098660569 -507.20326 0 634800 -507.20326 -507.20326 -1.3199715e-05 9.740841e-05 -0.00010433358 -3.267398e-05 -507.20326 0 634900 -507.20326 -507.20326 7.5568995e-09 1.8175976e-08 -1.134989e-09 5.6297114e-09 -507.20326 0 634998 -507.20326 -507.20326 -5.0563459e-09 -3.8646708e-09 -5.9570486e-09 -5.3473184e-09 -507.20326 0 Loop time of 0.695733 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.202692823 -507.203259104 -507.203259104 Force two-norm initial, final = 0.329815 7.4228e-12 Force max component initial, final = 0.25205 4.70988e-12 Final line search alpha, max atom move = 1 4.70988e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59634 | 0.59634 | 0.59634 | 0.0 | 85.71 Neigh | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.94 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.05802 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634998 -507.17345 -507.17345 35.185167 -48.629458 -80.067811 234.25277 -507.17345 0 635000 -507.17346 -507.17346 56.798645 75.462371 81.423195 13.510368 -507.17346 0 635100 -507.1737 -507.1737 -3.4539336 -6.8416864 -2.1624564 -1.3576582 -507.1737 0 635200 -507.1737 -507.1737 1.4503625 1.6374879 0.026129402 2.68747 -507.1737 0 635300 -507.1737 -507.1737 -0.66517114 -0.26006605 -0.89750161 -0.83794574 -507.1737 0 635400 -507.1737 -507.1737 3.1946957e-05 0.001171836 0.0088867932 -0.0099627883 -507.1737 0 635500 -507.1737 -507.1737 0.00060546176 0.00069532559 0.00056868006 0.00055237962 -507.1737 0 635504 -507.1737 -507.1737 -0.00047998578 -0.00035876821 -0.00039074438 -0.00069044475 -507.1737 0 Loop time of 0.515439 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.173447952 -507.173704944 -507.173704944 Force two-norm initial, final = 0.209593 1.00608e-06 Force max component initial, final = 0.185211 5.45903e-07 Final line search alpha, max atom move = 1 5.45903e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44622 | 0.44622 | 0.44622 | 0.0 | 86.57 Neigh | 0.0096798 | 0.0096798 | 0.0096798 | 0.0 | 1.88 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 2.84 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.04423 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635504 -507.16176 -507.16176 37.837941 20.188194 -29.034621 122.36025 -507.16176 0 635600 -507.16181 -507.16181 0.49655935 0.56541092 0.099569107 0.82469802 -507.16181 0 635700 -507.16181 -507.16181 -0.039120754 0.10197313 -0.096634433 -0.12270096 -507.16181 0 635800 -507.16181 -507.16181 -0.011280218 -0.072493022 0.042760555 -0.0041081872 -507.16181 0 635900 -507.16181 -507.16181 0.00037524127 0.00038039901 0.00044175219 0.00030357259 -507.16181 0 636000 -507.16181 -507.16181 -2.6780506e-09 3.0263596e-07 2.1225616e-07 -5.2292627e-07 -507.16181 0 636100 -507.16181 -507.16181 8.2148302e-08 4.2422751e-08 1.7968019e-08 1.8605413e-07 -507.16181 0 636133 -507.16181 -507.16181 -1.0530093e-09 -8.4632565e-10 3.2648365e-10 -2.639186e-09 -507.16181 0 Loop time of 0.64423 on 1 procs for 629 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 = -507.161761304 -507.161810036 -507.161810036 Force two-norm initial, final = 0.103588 4.59765e-12 Force max component initial, final = 0.0967541 2.08692e-12 Final line search alpha, max atom move = 1 2.08692e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 87.43 Neigh | 0.005827 | 0.005827 | 0.005827 | 0.0 | 0.90 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.81 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.05628 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636133 -507.1674 -507.1674 36.21668 86.094081 22.286324 0.26963438 -507.1674 0 636200 -507.16742 -507.16742 -0.46214113 0.94909193 -1.0385786 -1.2969367 -507.16742 0 636300 -507.16742 -507.16742 0.42906189 -0.17525786 0.52826873 0.93417478 -507.16742 0 636400 -507.16742 -507.16742 0.17638741 0.10016759 0.35200483 0.076989816 -507.16742 0 636500 -507.16742 -507.16742 0.00018044431 -0.048315006 0.013625855 0.035230484 -507.16742 0 636600 -507.16742 -507.16742 -0.0047384639 -0.0039932154 -0.0040268395 -0.0061953366 -507.16742 0 636700 -507.16742 -507.16742 1.5606389e-06 -2.3679874e-05 2.7799197e-05 5.6259357e-07 -507.16742 0 636800 -507.16742 -507.16742 -2.5335856e-08 1.038278e-06 -2.2750267e-07 -8.8678288e-07 -507.16742 0 636900 -507.16742 -507.16742 2.3809977e-08 1.3437734e-07 -2.5482732e-10 -6.2692584e-08 -507.16742 0 637000 -507.16742 -507.16742 6.9104101e-08 9.148671e-08 2.9484233e-08 8.634136e-08 -507.16742 0 637074 -507.16742 -507.16742 1.9367414e-09 9.1189857e-10 1.4748549e-09 3.4234706e-09 -507.16742 0 Loop time of 0.919568 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.167400132 -507.167422746 -507.167422746 Force two-norm initial, final = 0.0742374 5.48589e-12 Force max component initial, final = 0.0680816 2.70726e-12 Final line search alpha, max atom move = 1 2.70726e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80903 | 0.80903 | 0.80903 | 0.0 | 87.98 Neigh | 0.0038719 | 0.0038719 | 0.0038719 | 0.0 | 0.42 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 2.82 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.11 Other | | 0.0796 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637074 -507.19218 -507.19218 25.407774 146.4617 67.961681 -138.20006 -507.19218 0 637100 -507.19237 -507.19237 -1.2893967 6.1712185 4.6253174 -14.664726 -507.19237 0 637200 -507.19239 -507.19239 1.8492362 -2.4642414 6.4673685 1.5445814 -507.19239 0 637300 -507.19239 -507.19239 -0.019464573 -0.051475856 -3.3296349 3.322717 -507.19239 0 637400 -507.19239 -507.19239 -0.053885167 0.1304558 1.1581664 -1.4502777 -507.19239 0 637500 -507.19239 -507.19239 -0.01404159 -0.26070345 0.10516929 0.11340939 -507.19239 0 637600 -507.19239 -507.19239 0.011911939 0.01470289 0.0082557737 0.012777155 -507.19239 0 637700 -507.19239 -507.19239 -0.00028648268 -0.00025869226 -5.659034e-05 -0.00054416543 -507.19239 0 637800 -507.19239 -507.19239 3.6302872e-07 4.2998737e-07 1.814748e-07 4.77624e-07 -507.19239 0 637900 -507.19239 -507.19239 1.4194598e-10 -2.9581107e-09 1.2396601e-08 -9.0126524e-09 -507.19239 0 637937 -507.19239 -507.19239 -9.791255e-09 -1.9181415e-08 6.6283671e-09 -1.6820718e-08 -507.19239 0 Loop time of 0.882149 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.192182031 -507.192388807 -507.192388807 Force two-norm initial, final = 0.179771 2.10846e-11 Force max component initial, final = 0.11582 1.51671e-11 Final line search alpha, max atom move = 1 1.51671e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7583 | 0.7583 | 0.7583 | 0.0 | 85.96 Neigh | 0.021375 | 0.021375 | 0.021375 | 0.0 | 2.42 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 2.91 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.07572 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637937 -507.23741 -507.23741 39.474274 278.62408 103.89268 -264.09393 -507.23741 0 638000 -507.23796 -507.23796 -0.99027941 -0.32715853 -1.6759735 -0.96770624 -507.23796 0 638100 -507.23797 -507.23797 0.77963784 -0.97454154 1.500559 1.812896 -507.23797 0 638200 -507.23797 -507.23797 -0.027762941 -0.036802593 -0.10570906 0.059222831 -507.23797 0 638300 -507.23797 -507.23797 -0.001815892 0.0086626007 -0.0015052584 -0.012605018 -507.23797 0 638400 -507.23797 -507.23797 1.9508882e-05 -2.8314811e-06 9.1358635e-06 5.2222264e-05 -507.23797 0 638500 -507.23797 -507.23797 -3.2024846e-08 -4.9510498e-08 -1.1431537e-08 -3.5132502e-08 -507.23797 0 638555 -507.23797 -507.23797 8.0896356e-09 1.3647156e-08 1.3816384e-09 9.2401122e-09 -507.23797 0 Loop time of 0.646291 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.237412197 -507.237972289 -507.237972289 Force two-norm initial, final = 0.330117 1.35338e-11 Force max component initial, final = 0.220319 1.07896e-11 Final line search alpha, max atom move = 1 1.07896e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55263 | 0.55263 | 0.55263 | 0.0 | 85.51 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 2.86 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 2.91 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.05563 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638555 -507.30215 -507.30215 59.939808 433.05414 125.89436 -379.12907 -507.30215 0 638600 -507.30312 -507.30312 21.464459 2.5999961 13.67381 48.119572 -507.30312 0 638700 -507.30318 -507.30318 3.0325409 0.83584213 6.8909186 1.370862 -507.30318 0 638800 -507.30318 -507.30318 -0.20164472 -0.95114528 -1.3273003 1.6735114 -507.30318 0 638900 -507.30318 -507.30318 -0.39769536 -0.56252193 0.37274613 -1.0033103 -507.30318 0 639000 -507.30318 -507.30318 0.021016693 0.12972334 -0.072035853 0.0053625941 -507.30318 0 639100 -507.30318 -507.30318 1.1911384e-05 -0.00016510272 5.7535846e-05 0.00014330102 -507.30318 0 639200 -507.30318 -507.30318 1.320745e-08 7.4328675e-09 3.0611452e-08 1.5780315e-09 -507.30318 0 639300 -507.30318 -507.30318 -1.0737028e-08 -5.9602253e-08 -5.3306156e-08 8.0697326e-08 -507.30318 0 639400 -507.30318 -507.30318 4.31546e-09 -1.4682417e-09 1.1210129e-08 3.2044928e-09 -507.30318 0 639450 -507.30318 -507.30318 -3.0213698e-09 -5.2605284e-09 -3.4233668e-09 -3.8021418e-10 -507.30318 0 Loop time of 0.929109 on 1 procs for 895 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 = -507.302145403 -507.303184771 -507.303184771 Force two-norm initial, final = 0.484725 5.26759e-12 Force max component initial, final = 0.342396 4.15826e-12 Final line search alpha, max atom move = 1 4.15826e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78856 | 0.78856 | 0.78856 | 0.0 | 84.87 Neigh | 0.034509 | 0.034509 | 0.034509 | 0.0 | 3.71 Comm | 0.027038 | 0.027038 | 0.027038 | 0.0 | 2.91 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.07794 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639450 -507.38385 -507.38385 58.962465 548.46411 129.24847 -500.82519 -507.38385 0 639500 -507.38546 -507.38546 -46.116787 -153.48426 -73.198473 88.332377 -507.38546 0 639600 -507.38552 -507.38552 -3.0242982 -4.2828272 -2.4895634 -2.3005041 -507.38552 0 639700 -507.38552 -507.38552 -0.31557736 -1.0975957 -0.88210697 1.0329706 -507.38552 0 639800 -507.38552 -507.38552 -0.12621914 0.26078055 0.18408292 -0.82352088 -507.38552 0 639900 -507.38552 -507.38552 0.073228458 0.099700414 0.090666003 0.029318956 -507.38552 0 640000 -507.38552 -507.38552 0.00069408803 0.00021040904 0.00056853703 0.001303318 -507.38552 0 640100 -507.38552 -507.38552 -1.9568922e-05 -4.0857046e-05 -0.00010735111 8.9501392e-05 -507.38552 0 640200 -507.38552 -507.38552 5.9133764e-07 -4.360917e-07 1.3549498e-06 8.5515477e-07 -507.38552 0 640300 -507.38552 -507.38552 4.4428342e-08 3.3156096e-08 6.1386606e-08 3.8742323e-08 -507.38552 0 640400 -507.38552 -507.38552 -2.6433658e-08 -2.14935e-08 6.4414168e-09 -6.424889e-08 -507.38552 0 640409 -507.38552 -507.38552 1.0609969e-08 1.6488636e-08 3.8445215e-09 1.149675e-08 -507.38552 0 Loop time of 1.00215 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.38384542 -507.38551727 -507.38551727 Force two-norm initial, final = 0.619108 1.70767e-11 Force max component initial, final = 0.433587 1.3031e-11 Final line search alpha, max atom move = 1 1.3031e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85734 | 0.85734 | 0.85734 | 0.0 | 85.55 Neigh | 0.030328 | 0.030328 | 0.030328 | 0.0 | 3.03 Comm | 0.028773 | 0.028773 | 0.028773 | 0.0 | 2.87 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.09 Other | | 0.08459 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640409 -507.47957 -507.47957 18.270204 592.57103 111.61677 -649.37719 -507.47957 0 640500 -507.4821 -507.4821 4.1477169 -4.94917 10.401639 6.990682 -507.4821 0 640600 -507.48212 -507.48212 0.51651388 1.005042 0.81225084 -0.26775125 -507.48212 0 640700 -507.48212 -507.48212 -0.022718512 -0.022008296 -0.025660898 -0.020486342 -507.48212 0 640800 -507.48212 -507.48212 0.00074598319 -9.5279633e-05 0.001710169 0.00062306014 -507.48212 0 640900 -507.48212 -507.48212 9.3227158e-06 3.3323559e-06 6.4570805e-06 1.8178711e-05 -507.48212 0 641000 -507.48212 -507.48212 -2.3323148e-08 -2.0201491e-08 -2.7007809e-08 -2.2760145e-08 -507.48212 0 641100 -507.48212 -507.48212 4.6089047e-10 5.9608665e-10 7.6744159e-10 1.9143166e-11 -507.48212 0 641105 -507.48212 -507.48212 -9.3417015e-10 -1.80611e-09 -2.036319e-10 -7.927685e-10 -507.48212 0 Loop time of 0.726632 on 1 procs for 696 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 = -507.479570203 -507.482118575 -507.482118575 Force two-norm initial, final = 0.729298 2.2852e-12 Force max component initial, final = 0.513281 1.42703e-12 Final line search alpha, max atom move = 1 1.42703e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 85.40 Neigh | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.30 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06054 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641105 -507.58761 -507.58761 -76.616796 537.99258 78.217285 -846.06026 -507.58761 0 641200 -507.59136 -507.59136 -80.318651 -167.88562 -21.99504 -51.075289 -507.59136 0 641300 -507.59142 -507.59142 2.4481608 1.6826824 4.0026382 1.6591619 -507.59142 0 641400 -507.59142 -507.59142 -0.77772022 -0.56707446 -0.48845652 -1.2776297 -507.59142 0 641500 -507.59142 -507.59142 -0.007181892 -0.0015182863 -0.0029199292 -0.017107461 -507.59142 0 641600 -507.59142 -507.59142 -3.7885342e-05 9.7383333e-05 -0.00017632069 -3.4718665e-05 -507.59142 0 641700 -507.59142 -507.59142 2.3004837e-08 -7.1616594e-07 -5.1402271e-07 1.2992032e-06 -507.59142 0 641800 -507.59142 -507.59142 -3.0915611e-08 -3.5116734e-08 -1.306503e-07 7.3020201e-08 -507.59142 0 641900 -507.59142 -507.59142 8.1361249e-09 1.1798527e-08 8.4712756e-09 4.1385722e-09 -507.59142 0 641938 -507.59142 -507.59142 1.1757723e-09 1.6401853e-09 1.2085064e-09 6.7862528e-10 -507.59142 0 Loop time of 0.885585 on 1 procs for 833 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.587609796 -507.591419099 -507.591419099 Force two-norm initial, final = 0.830673 2.14234e-12 Force max component initial, final = 0.668601 1.29555e-12 Final line search alpha, max atom move = 1 1.29555e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75136 | 0.75136 | 0.75136 | 0.0 | 84.84 Neigh | 0.033185 | 0.033185 | 0.033185 | 0.0 | 3.75 Comm | 0.025709 | 0.025709 | 0.025709 | 0.0 | 2.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.07423 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641938 -507.70717 -507.70717 -125.88478 488.69789 67.401182 -933.75341 -507.70717 0 642000 -507.71085 -507.71085 157.41203 134.89436 156.4876 180.85414 -507.71085 0 642100 -507.71104 -507.71104 0.052506541 -11.055245 0.80866232 10.404102 -507.71104 0 642200 -507.71104 -507.71104 -0.60920219 -0.7385994 -0.15210742 -0.93689975 -507.71104 0 642300 -507.71104 -507.71104 -0.068032355 -0.14919017 -0.088240453 0.033333555 -507.71104 0 642382 -507.71104 -507.71104 -0.016530698 -0.011192343 -0.0079796562 -0.030420095 -507.71104 0 Loop time of 0.50851 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 = -507.707166649 -507.711039934 -507.711039934 Force two-norm initial, final = 0.870501 5.1593e-05 Force max component initial, final = 0.737679 2.40354e-05 Final line search alpha, max atom move = 1 2.40354e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40947 | 0.40947 | 0.40947 | 0.0 | 80.52 Neigh | 0.041883 | 0.041883 | 0.041883 | 0.0 | 8.24 Comm | 0.015855 | 0.015855 | 0.015855 | 0.0 | 3.12 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04077 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 87 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 : 642382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642382 -507.82839 -507.82839 -53.5273 515.29398 106.36067 -782.23654 -507.82839 0 642400 -507.83046 -507.83046 117.07834 274.43998 276.14208 -199.34704 -507.83046 0 642500 -507.83083 -507.83083 -27.383175 -33.074726 -20.782603 -28.292196 -507.83083 0 642600 -507.83084 -507.83084 -2.8689955 -1.9134366 -4.0562125 -2.6373376 -507.83084 0 642700 -507.83084 -507.83084 -0.18468574 0.011209376 -0.26942854 -0.29583805 -507.83084 0 642800 -507.83084 -507.83084 -0.031609829 -0.030791788 -0.026413148 -0.03762455 -507.83084 0 642900 -507.83084 -507.83084 -1.2415336e-05 -9.5387363e-05 0.0001851576 -0.00012701625 -507.83084 0 643000 -507.83084 -507.83084 -1.1662495e-06 -6.3812441e-06 1.2668605e-06 1.6156351e-06 -507.83084 0 643100 -507.83084 -507.83084 2.6685533e-07 3.0342868e-07 3.2946733e-07 1.6766998e-07 -507.83084 0 643200 -507.83084 -507.83084 -3.6984286e-09 -4.4765014e-09 -1.1744302e-09 -5.4443543e-09 -507.83084 0 643283 -507.83084 -507.83084 -6.2901608e-09 -6.5117175e-09 -4.8893663e-09 -7.4693986e-09 -507.83084 0 Loop time of 0.943886 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.82838922 -507.830835412 -507.830835412 Force two-norm initial, final = 0.771701 9.03106e-12 Force max component initial, final = 0.617809 5.90036e-12 Final line search alpha, max atom move = 1 5.90036e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80647 | 0.80647 | 0.80647 | 0.0 | 85.44 Neigh | 0.030067 | 0.030067 | 0.030067 | 0.0 | 3.19 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 2.87 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.09 Other | | 0.07915 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643283 -507.93939 -507.93939 -45.4108 439.66186 135.90825 -711.80251 -507.93939 0 643300 -507.94099 -507.94099 -320.97324 -196.95371 -312.71501 -453.25101 -507.94099 0 643400 -507.94133 -507.94133 18.959317 33.352647 32.237131 -8.7118256 -507.94133 0 643500 -507.94136 -507.94136 -11.34443 -15.875923 -13.401397 -4.7559713 -507.94136 0 643600 -507.94136 -507.94136 1.2254659 -1.9298563 1.2108635 4.3953904 -507.94136 0 643700 -507.94136 -507.94136 0.0034954226 0.14445082 -0.030228919 -0.10373563 -507.94136 0 643800 -507.94136 -507.94136 -0.011002406 -0.010685924 -0.0092445696 -0.013076724 -507.94136 0 643900 -507.94136 -507.94136 -2.3221856e-07 2.7063295e-06 -8.3920657e-07 -2.5637786e-06 -507.94136 0 644000 -507.94136 -507.94136 -1.7033816e-07 -3.4563683e-09 -3.7970849e-07 -1.2784964e-07 -507.94136 0 644045 -507.94136 -507.94136 -1.025469e-08 -4.7810648e-08 1.4214511e-08 2.8320668e-09 -507.94136 0 Loop time of 0.919916 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.93939101 -507.941361463 -507.941361463 Force two-norm initial, final = 0.693495 4.54506e-11 Force max component initial, final = 0.562094 3.77431e-11 Final line search alpha, max atom move = 1 3.77431e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72095 | 0.72095 | 0.72095 | 0.0 | 78.37 Neigh | 0.095932 | 0.095932 | 0.095932 | 0.0 | 10.43 Comm | 0.029314 | 0.029314 | 0.029314 | 0.0 | 3.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07274 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 193 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 : 644045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644045 -508.03653 -508.03653 -104.46088 278.01427 151.09202 -742.48894 -508.03653 0 644100 -508.03858 -508.03858 -46.991257 -117.25749 -58.538491 34.822207 -508.03858 0 644200 -508.03865 -508.03865 0.054926185 0.18256797 0.29040585 -0.30819526 -508.03865 0 644300 -508.03865 -508.03865 0.17226764 0.11488596 0.23763935 0.16427761 -508.03865 0 644400 -508.03865 -508.03865 -0.00028589425 0.010089904 -0.01322847 0.0022808838 -508.03865 0 644500 -508.03865 -508.03865 6.7170855e-07 6.2129924e-08 1.2017941e-06 7.5120163e-07 -508.03865 0 644556 -508.03865 -508.03865 -1.0002646e-08 -6.4986587e-09 -3.2638809e-08 9.1295313e-09 -508.03865 0 Loop time of 0.587411 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03653033 -508.038645654 -508.038645654 Force two-norm initial, final = 0.663235 2.95678e-11 Force max component initial, final = 0.586255 2.57667e-11 Final line search alpha, max atom move = 1 2.57667e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49187 | 0.49187 | 0.49187 | 0.0 | 83.74 Neigh | 0.028867 | 0.028867 | 0.028867 | 0.0 | 4.91 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.09 Other | | 0.04892 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644556 -508.11929 -508.11929 -187.94745 41.713784 156.96607 -762.5222 -508.11929 0 644600 -508.12136 -508.12136 24.775398 38.420066 12.35215 23.553977 -508.12136 0 644700 -508.12148 -508.12148 0.2620862 -0.089173552 -2.3909847 3.2664169 -508.12148 0 644800 -508.12148 -508.12148 0.28192433 0.16684886 0.82380871 -0.14488457 -508.12148 0 644900 -508.12148 -508.12148 -0.011269232 -0.021958278 0.055012798 -0.066862216 -508.12148 0 645000 -508.12148 -508.12148 1.453677e-05 6.7093012e-05 6.0352904e-05 -8.3835607e-05 -508.12148 0 645100 -508.12148 -508.12148 2.3253839e-08 -8.0886018e-07 8.3911021e-07 3.9511496e-08 -508.12148 0 645113 -508.12148 -508.12148 -1.1730578e-08 -3.969589e-08 4.0482712e-08 -3.5978556e-08 -508.12148 0 Loop time of 0.577354 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119291705 -508.121483707 -508.121483707 Force two-norm initial, final = 0.642221 6.78878e-11 Force max component initial, final = 0.60198 3.19515e-11 Final line search alpha, max atom move = 1 3.19515e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48789 | 0.48789 | 0.48789 | 0.0 | 84.51 Neigh | 0.025656 | 0.025656 | 0.025656 | 0.0 | 4.44 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 2.90 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04642 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 53 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 : 645113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645113 -508.18674 -508.18674 -252.52765 -226.86359 149.23693 -679.95629 -508.18674 0 645200 -508.18843 -508.18843 14.663582 0.48090754 17.498167 26.011671 -508.18843 0 645300 -508.18843 -508.18843 -0.56901741 1.5629319 -0.68265109 -2.587333 -508.18843 0 645400 -508.18843 -508.18843 1.4551274 1.7828647 1.2741339 1.3083836 -508.18843 0 645500 -508.18843 -508.18843 0.096666763 -0.38802091 0.51185993 0.16616127 -508.18843 0 645600 -508.18843 -508.18843 -0.030893403 -0.1462673 0.0048815033 0.048705584 -508.18843 0 645700 -508.18843 -508.18843 -0.06740885 -0.09596347 -0.079921045 -0.026342035 -508.18843 0 645800 -508.18843 -508.18843 -0.0045069167 0.01582402 -0.022845288 -0.0064994821 -508.18843 0 645900 -508.18843 -508.18843 7.0634305e-05 -0.00017046388 -0.00013584532 0.00051821212 -508.18843 0 646000 -508.18843 -508.18843 1.4992702e-07 1.085582e-07 1.4184059e-07 1.9938226e-07 -508.18843 0 646084 -508.18843 -508.18843 1.967048e-08 3.120528e-08 1.3056339e-08 1.4749821e-08 -508.18843 0 Loop time of 1.05703 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.186739859 -508.188430169 -508.188430169 Force two-norm initial, final = 0.599576 2.94305e-11 Force max component initial, final = 0.53669 2.46264e-11 Final line search alpha, max atom move = 1 2.46264e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89926 | 0.89926 | 0.89926 | 0.0 | 85.07 Neigh | 0.039351 | 0.039351 | 0.039351 | 0.0 | 3.72 Comm | 0.030144 | 0.030144 | 0.030144 | 0.0 | 2.85 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.08709 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646084 -508.23569 -508.23569 -246.32583 -448.05269 162.20765 -453.13245 -508.23569 0 646100 -508.23634 -508.23634 -103.85297 -87.713456 -147.72586 -76.119585 -508.23634 0 646200 -508.23643 -508.23643 -0.86444946 -4.9725899 -0.95236416 3.3316057 -508.23643 0 646300 -508.23643 -508.23643 -0.056845226 0.10432495 -0.2914115 0.016550875 -508.23643 0 646400 -508.23643 -508.23643 6.3473169e-05 -0.00079297891 -0.0003027472 0.0012861456 -508.23643 0 646500 -508.23643 -508.23643 -2.6760875e-06 -6.275251e-06 1.874855e-06 -3.6278663e-06 -508.23643 0 646600 -508.23643 -508.23643 -2.0930507e-09 -1.380737e-08 5.4970241e-09 2.0311942e-09 -508.23643 0 646700 -508.23643 -508.23643 2.169256e-08 2.8604633e-08 -1.5848597e-08 5.2321644e-08 -508.23643 0 646748 -508.23643 -508.23643 -1.2124432e-09 -1.0300045e-09 -5.9090572e-10 -2.0164194e-09 -508.23643 0 Loop time of 0.72357 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.235687686 -508.23642822 -508.23642822 Force two-norm initial, final = 0.529275 2.70765e-12 Force max component initial, final = 0.35758 1.59116e-12 Final line search alpha, max atom move = 1 1.59116e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62308 | 0.62308 | 0.62308 | 0.0 | 86.11 Neigh | 0.018695 | 0.018695 | 0.018695 | 0.0 | 2.58 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 2.79 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.0608 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646748 -508.26159 -508.26159 -147.33605 -556.72414 222.2055 -107.48952 -508.26159 0 646800 -508.26171 -508.26171 -1.2808184 -3.9087049 0.43879236 -0.37254272 -508.26171 0 646900 -508.26172 -508.26172 -0.96156673 -1.0626205 -4.2860735 2.4639938 -508.26172 0 647000 -508.26172 -508.26172 -0.13322737 1.655183 -0.97463019 -1.0802349 -508.26172 0 647100 -508.26172 -508.26172 -0.0045666973 -0.0062062854 -0.0020957488 -0.0053980576 -508.26172 0 647200 -508.26172 -508.26172 1.8745992e-06 1.2517626e-06 1.5517291e-06 2.8203058e-06 -508.26172 0 647300 -508.26172 -508.26172 -5.1334376e-09 -2.1965756e-08 2.1067994e-09 4.4586433e-09 -508.26172 0 647400 -508.26172 -508.26172 -6.7322621e-09 -1.7893352e-09 -9.3702004e-09 -9.0372508e-09 -508.26172 0 647468 -508.26172 -508.26172 3.4373888e-09 3.9591148e-09 1.8559588e-09 4.4970928e-09 -508.26172 0 Loop time of 0.754275 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.261589296 -508.261719109 -508.261719109 Force two-norm initial, final = 0.481489 5.64462e-12 Force max component initial, final = 0.43925 3.54789e-12 Final line search alpha, max atom move = 1 3.54789e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66049 | 0.66049 | 0.66049 | 0.0 | 87.57 Neigh | 0.0090761 | 0.0090761 | 0.0090761 | 0.0 | 1.20 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 2.73 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06327 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647468 -508.26203 -508.26203 -25.079319 -564.91708 284.48854 205.19058 -508.26203 0 647500 -508.26227 -508.26227 7.8272131 1.9692724 15.252968 6.2593989 -508.26227 0 647600 -508.26228 -508.26228 -0.028678016 -0.0062710713 -0.10259946 0.022836484 -508.26228 0 647700 -508.26228 -508.26228 0.038091891 -0.63717842 0.06451414 0.68693995 -508.26228 0 647800 -508.26228 -508.26228 0.33585189 0.13758481 0.98179753 -0.11182667 -508.26228 0 647900 -508.26228 -508.26228 0.0019744223 -0.00079168817 0.0054905591 0.0012243959 -508.26228 0 648000 -508.26228 -508.26228 1.2158792e-05 2.3218773e-05 3.3977827e-06 9.8598221e-06 -508.26228 0 648100 -508.26228 -508.26228 2.181712e-07 3.1020533e-08 3.0641253e-07 3.1708053e-07 -508.26228 0 648200 -508.26228 -508.26228 -5.8057803e-09 -5.193425e-09 -1.0672074e-08 -1.5518422e-09 -508.26228 0 648269 -508.26228 -508.26228 1.9896816e-09 -2.1709517e-10 8.5700247e-10 5.3291376e-09 -508.26228 0 Loop time of 0.902424 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262031879 -508.26228358 -508.26228358 Force two-norm initial, final = 0.527877 6.10485e-12 Force max component initial, final = 0.445675 4.20388e-12 Final line search alpha, max atom move = 1 4.20388e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7858 | 0.7858 | 0.7858 | 0.0 | 87.08 Neigh | 0.012144 | 0.012144 | 0.012144 | 0.0 | 1.35 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.78 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.07831 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648269 -508.23737 -508.23737 41.920018 -555.78519 315.04023 366.50501 -508.23737 0 648300 -508.23784 -508.23784 -8.47175 35.708631 -12.849497 -48.274385 -508.23784 0 648400 -508.23786 -508.23786 -0.46099216 1.3444029 0.56342116 -3.2908005 -508.23786 0 648500 -508.23786 -508.23786 -0.048763216 0.10666137 -0.091149772 -0.16180125 -508.23786 0 648600 -508.23786 -508.23786 0.052707008 0.068013863 0.03651731 0.05358985 -508.23786 0 648700 -508.23786 -508.23786 0.00061089119 0.002455252 -0.00085848154 0.00023590306 -508.23786 0 648724 -508.23786 -508.23786 0.00085471368 0.00077181627 0.00095157783 0.00084074693 -508.23786 0 Loop time of 0.488629 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.23737145 -508.237855521 -508.237855521 Force two-norm initial, final = 0.588022 1.20678e-06 Force max component initial, final = 0.438467 7.50602e-07 Final line search alpha, max atom move = 1 7.50602e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41544 | 0.41544 | 0.41544 | 0.0 | 85.02 Neigh | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.72 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 2.85 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.04045 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648724 -508.18812 -508.18812 54.154801 -559.06587 317.58019 403.95008 -508.18812 0 648800 -508.18863 -508.18863 19.134351 32.292818 11.527223 13.583012 -508.18863 0 648900 -508.18863 -508.18863 0.080672364 -1.3269762 0.93236488 0.6366284 -508.18863 0 649000 -508.18863 -508.18863 -1.1768481 -1.7269442 -1.5556504 -0.24794964 -508.18863 0 649100 -508.18863 -508.18863 0.010848225 -0.0051030924 0.022068621 0.015579147 -508.18863 0 649200 -508.18863 -508.18863 5.0103805e-05 0.0014100029 -0.00094680172 -0.0003128898 -508.18863 0 649300 -508.18863 -508.18863 -1.1728314e-08 -5.1430045e-08 2.8573764e-08 -1.2328659e-08 -508.18863 0 649400 -508.18863 -508.18863 -3.9462285e-09 -7.8810201e-09 -1.866837e-09 -2.0908284e-09 -508.18863 0 649441 -508.18863 -508.18863 -1.9675602e-10 4.5014841e-10 3.0802903e-10 -1.3484455e-09 -508.18863 0 Loop time of 0.723771 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.188119051 -508.188634611 -508.188634611 Force two-norm initial, final = 0.606386 2.02058e-12 Force max component initial, final = 0.441069 1.06373e-12 Final line search alpha, max atom move = 1 1.06373e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62897 | 0.62897 | 0.62897 | 0.0 | 86.90 Neigh | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.04 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 2.76 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.05927 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649441 -508.11661 -508.11661 78.202148 -518.6904 305.80915 447.48769 -508.11661 0 649500 -508.11721 -508.11721 -1.0829904 -0.31417276 -1.8180363 -1.1167621 -508.11721 0 649600 -508.11722 -508.11722 0.31272921 0.32625478 0.13012094 0.4818119 -508.11722 0 649700 -508.11722 -508.11722 0.099489959 0.13615107 0.048110168 0.11420864 -508.11722 0 649800 -508.11722 -508.11722 0.52705051 0.56029779 0.43238865 0.58846509 -508.11722 0 649900 -508.11722 -508.11722 0.017944817 0.016345715 0.040476838 -0.0029881027 -508.11722 0 650000 -508.11722 -508.11722 0.003761077 0.0049403421 0.0024604518 0.0038824371 -508.11722 0 650100 -508.11722 -508.11722 1.350933e-05 9.8066684e-06 1.7451378e-05 1.3269943e-05 -508.11722 0 650200 -508.11722 -508.11722 -1.4852533e-06 -1.3978789e-06 -1.5688143e-06 -1.4890667e-06 -508.11722 0 650300 -508.11722 -508.11722 -2.8463047e-09 1.1511317e-08 -6.547269e-09 -1.3502962e-08 -508.11722 0 650368 -508.11722 -508.11722 -1.747313e-09 4.2105308e-10 -1.6473569e-09 -4.0156353e-09 -508.11722 0 Loop time of 0.959159 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.116610328 -508.117215718 -508.117215718 Force two-norm initial, final = 0.600975 4.99498e-12 Force max component initial, final = 0.409229 3.1679e-12 Final line search alpha, max atom move = 1 3.1679e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83634 | 0.83634 | 0.83634 | 0.0 | 87.20 Neigh | 0.014545 | 0.014545 | 0.014545 | 0.0 | 1.52 Comm | 0.02669 | 0.02669 | 0.02669 | 0.0 | 2.78 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08051 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650368 -508.03145 -508.03145 187.33314 -342.21064 291.43654 612.7735 -508.03145 0 650400 -508.0326 -508.0326 -1.360187 6.7720864 -7.2112549 -3.6413924 -508.0326 0 650500 -508.03264 -508.03264 0.76264118 0.25017788 2.4841068 -0.44636116 -508.03264 0 650600 -508.03264 -508.03264 -0.30514883 -1.6547649 -0.85431874 1.5936371 -508.03264 0 650700 -508.03264 -508.03264 0.46923654 0.5428221 0.84819027 0.016697254 -508.03264 0 650800 -508.03264 -508.03264 0.035578685 0.0089932598 0.071502554 0.026240241 -508.03264 0 650900 -508.03264 -508.03264 7.3658143e-05 0.00017476619 -3.7092599e-05 8.330084e-05 -508.03264 0 651000 -508.03264 -508.03264 1.9854759e-07 2.3047355e-06 1.2983443e-06 -3.0074371e-06 -508.03264 0 651100 -508.03264 -508.03264 7.1864857e-10 6.424075e-09 -1.2223134e-08 7.9550045e-09 -508.03264 0 651145 -508.03264 -508.03264 2.2510165e-09 5.6745901e-09 6.1242875e-09 -5.045828e-09 -508.03264 0 Loop time of 0.796404 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031451345 -508.032641671 -508.032641671 Force two-norm initial, final = 0.618349 1.35871e-11 Force max component initial, final = 0.483482 4.83219e-12 Final line search alpha, max atom move = 1 4.83219e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69442 | 0.69442 | 0.69442 | 0.0 | 87.19 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.55 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 2.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06662 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 651145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651145 -507.94841 -507.94841 310.51963 -106.10202 262.79191 774.869 -507.94841 0 651200 -507.95036 -507.95036 -3.0940105 2.8351553 -6.8715352 -5.2456515 -507.95036 0 651300 -507.95041 -507.95041 -0.23735949 2.329463 -1.6155622 -1.4259792 -507.95041 0 651400 -507.95041 -507.95041 -0.17765263 -0.11223217 -0.35304482 -0.0676809 -507.95041 0 651500 -507.95041 -507.95041 0.4508666 0.63723425 0.10583222 0.60953333 -507.95041 0 651600 -507.95041 -507.95041 1.8411348e-05 -0.0003188913 -5.2330573e-05 0.00042645591 -507.95041 0 651700 -507.95041 -507.95041 1.392177e-05 -9.8577126e-07 4.7407406e-05 -4.6563245e-06 -507.95041 0 651800 -507.95041 -507.95041 -1.24985e-07 -3.1572965e-07 -1.2279581e-07 6.3570448e-08 -507.95041 0 651900 -507.95041 -507.95041 -1.2920235e-10 6.5178193e-09 1.6250056e-08 -2.3155483e-08 -507.95041 0 651987 -507.95041 -507.95041 -7.4570052e-10 -2.0187396e-09 -2.8803494e-10 6.9673004e-11 -507.95041 0 Loop time of 0.920283 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.948409358 -507.950406457 -507.950406457 Force two-norm initial, final = 0.679757 2.04312e-12 Force max component initial, final = 0.611458 1.59347e-12 Final line search alpha, max atom move = 1 1.59347e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79071 | 0.79071 | 0.79071 | 0.0 | 85.92 Neigh | 0.024655 | 0.024655 | 0.024655 | 0.0 | 2.68 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 2.83 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.07791 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651987 -507.8793 -507.8793 285.98722 -30.829192 210.09568 678.69516 -507.8793 0 652000 -507.88064 -507.88064 -98.298928 70.813541 -269.76307 -95.947258 -507.88064 0 652100 -507.88086 -507.88086 -2.9342912 -5.4874145 -1.370019 -1.9454399 -507.88086 0 652200 -507.88086 -507.88086 0.554488 0.8823352 -0.7146525 1.4957813 -507.88086 0 652300 -507.88086 -507.88086 0.67437481 0.23210704 0.9489689 0.84204848 -507.88086 0 652400 -507.88086 -507.88086 0.071565894 0.089722012 0.056364803 0.068610866 -507.88086 0 652500 -507.88086 -507.88086 0.00053391677 0.0002895603 0.0013767769 -6.4586874e-05 -507.88086 0 652600 -507.88086 -507.88086 3.2248822e-06 9.1920357e-06 2.2128019e-06 -1.7301911e-06 -507.88086 0 652700 -507.88086 -507.88086 -6.0724788e-07 -3.815227e-07 -8.9418638e-07 -5.4603455e-07 -507.88086 0 652800 -507.88086 -507.88086 -1.098794e-07 -1.4163277e-07 -1.192516e-07 -6.8753829e-08 -507.88086 0 652886 -507.88086 -507.88086 4.3386104e-09 3.652477e-09 5.3850004e-09 3.9783537e-09 -507.88086 0 Loop time of 0.939551 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.87930309 -507.880857418 -507.880857418 Force two-norm initial, final = 0.586285 6.71281e-12 Force max component initial, final = 0.53569 4.25119e-12 Final line search alpha, max atom move = 1 4.25119e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81774 | 0.81774 | 0.81774 | 0.0 | 87.04 Neigh | 0.015419 | 0.015419 | 0.015419 | 0.0 | 1.64 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 2.79 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.07916 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652886 -507.82703 -507.82703 227.96429 25.989578 153.26198 504.64131 -507.82703 0 652900 -507.82778 -507.82778 -44.960618 -78.336715 -21.910203 -34.634936 -507.82778 0 653000 -507.82787 -507.82787 -15.988196 -33.059118 -7.9668514 -6.9386184 -507.82787 0 653100 -507.82788 -507.82788 0.31680305 1.2556417 1.4462137 -1.7514463 -507.82788 0 653200 -507.82788 -507.82788 -0.18596607 -0.21178993 -0.19582902 -0.15027927 -507.82788 0 653300 -507.82788 -507.82788 -0.00094486398 -0.0014126693 -0.00049933441 -0.00092258827 -507.82788 0 653400 -507.82788 -507.82788 -4.1313028e-05 -5.7240118e-05 -2.387629e-05 -4.2822676e-05 -507.82788 0 653500 -507.82788 -507.82788 2.0084864e-09 1.3130343e-08 1.5031802e-08 -2.2136685e-08 -507.82788 0 653600 -507.82788 -507.82788 -3.861733e-09 -5.2382227e-09 -3.9802116e-09 -2.3667647e-09 -507.82788 0 653627 -507.82788 -507.82788 4.9345339e-10 3.7579296e-09 1.0038328e-09 -3.2814022e-09 -507.82788 0 Loop time of 0.806001 on 1 procs for 741 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 = -507.827028245 -507.827881636 -507.827881636 Force two-norm initial, final = 0.43427 4.44917e-12 Force max component initial, final = 0.398401 2.9673e-12 Final line search alpha, max atom move = 1 2.9673e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67029 | 0.67029 | 0.67029 | 0.0 | 83.16 Neigh | 0.044406 | 0.044406 | 0.044406 | 0.0 | 5.51 Comm | 0.023963 | 0.023963 | 0.023963 | 0.0 | 2.97 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.06639 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653627 -507.79293 -507.79293 123.8032 4.2537692 80.254745 286.9011 -507.79293 0 653700 -507.79319 -507.79319 -5.1715157 -8.3343585 -4.613879 -2.5663098 -507.79319 0 653800 -507.7932 -507.7932 -0.45983405 0.34636807 0.28023058 -2.0061008 -507.7932 0 653900 -507.7932 -507.7932 -0.25953649 0.035634015 -0.58213005 -0.23211344 -507.7932 0 654000 -507.7932 -507.7932 -0.072725429 1.0337671 -0.11410015 -1.1378432 -507.7932 0 654100 -507.7932 -507.7932 -0.021388683 -0.020166988 -0.019201266 -0.024797795 -507.7932 0 654200 -507.7932 -507.7932 -9.2758959e-05 -9.7908291e-05 -9.9668227e-05 -8.0700359e-05 -507.7932 0 654300 -507.7932 -507.7932 3.5308487e-07 2.7853217e-07 -3.8679074e-07 1.1675132e-06 -507.7932 0 654400 -507.7932 -507.7932 -5.6579539e-09 -7.8248888e-09 -3.8403244e-09 -5.3086485e-09 -507.7932 0 654469 -507.7932 -507.7932 4.624442e-09 1.3764799e-09 4.7298366e-09 7.7670095e-09 -507.7932 0 Loop time of 0.870886 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.792933679 -507.793196571 -507.793196571 Force two-norm initial, final = 0.243799 7.78739e-12 Force max component initial, final = 0.226544 6.13308e-12 Final line search alpha, max atom move = 1 6.13308e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 87.25 Neigh | 0.01057 | 0.01057 | 0.01057 | 0.0 | 1.21 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 2.79 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.07512 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654469 -507.77682 -507.77682 5.0805364 -36.483142 -4.2919529 56.016704 -507.77682 0 654500 -507.77684 -507.77684 3.6080762 3.9002432 2.7748984 4.1490872 -507.77684 0 654600 -507.77684 -507.77684 0.11192536 -0.4127987 1.6977632 -0.94918844 -507.77684 0 654700 -507.77684 -507.77684 1.0202928 1.9282819 0.34222044 0.79037602 -507.77684 0 654800 -507.77684 -507.77684 0.36168234 -0.98212213 0.83888171 1.2282874 -507.77684 0 654900 -507.77684 -507.77684 -0.0092358211 -0.013157458 0.0078844035 -0.022434409 -507.77684 0 655000 -507.77684 -507.77684 1.8197912e-05 0.00026298159 0.00014660329 -0.00035499114 -507.77684 0 655100 -507.77684 -507.77684 0.00012235183 6.8685964e-05 0.0001603127 0.00013805682 -507.77684 0 655200 -507.77684 -507.77684 -2.1727977e-07 -3.661506e-07 1.0917201e-07 -3.9486072e-07 -507.77684 0 655300 -507.77684 -507.77684 9.1273211e-09 1.6856285e-08 3.3133654e-08 -2.2607975e-08 -507.77684 0 655364 -507.77684 -507.77684 1.5917207e-09 7.5171605e-09 3.7081614e-09 -6.4501597e-09 -507.77684 0 Loop time of 0.933228 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.776817953 -507.776837969 -507.776837969 Force two-norm initial, final = 0.0557076 8.76646e-12 Force max component initial, final = 0.0442369 5.9365e-12 Final line search alpha, max atom move = 1 5.9365e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82301 | 0.82301 | 0.82301 | 0.0 | 88.19 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.23 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 2.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.08134 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655364 -507.77941 -507.77941 -109.99268 -71.558986 -89.271339 -169.14771 -507.77941 0 655400 -507.77961 -507.77961 4.8247523 -14.346937 16.411484 12.409709 -507.77961 0 655500 -507.77962 -507.77962 2.9864306 2.4753059 5.4096156 1.0743704 -507.77962 0 655600 -507.77962 -507.77962 -0.3273729 -0.93545827 2.2829612 -2.3296217 -507.77962 0 655700 -507.77962 -507.77962 -1.0263938 -0.37724564 -1.2629499 -1.438986 -507.77962 0 655800 -507.77962 -507.77962 0.0065969216 -0.012333882 -0.024060448 0.056185095 -507.77962 0 655900 -507.77962 -507.77962 0.00034242025 0.00065402563 0.00070527321 -0.00033203811 -507.77962 0 656000 -507.77962 -507.77962 -4.9761947e-05 -0.00018230881 0.00016456753 -0.00013154457 -507.77962 0 656100 -507.77962 -507.77962 -6.4328074e-08 -1.0847606e-07 7.2877762e-09 -9.1795937e-08 -507.77962 0 656200 -507.77962 -507.77962 -6.3694052e-09 8.0351465e-09 -2.144129e-08 -5.7020725e-09 -507.77962 0 656283 -507.77962 -507.77962 9.6532057e-10 1.0035487e-09 6.4008072e-10 1.2523323e-09 -507.77962 0 Loop time of 0.944205 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.779409717 -507.779618664 -507.779618664 Force two-norm initial, final = 0.173749 2.29234e-12 Force max component initial, final = 0.133578 9.88941e-13 Final line search alpha, max atom move = 1 9.88941e-13 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82277 | 0.82277 | 0.82277 | 0.0 | 87.14 Neigh | 0.013076 | 0.013076 | 0.013076 | 0.0 | 1.38 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 2.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.08094 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656283 -507.80206 -507.80206 -192.06737 -50.594768 -162.4773 -363.13004 -507.80206 0 656300 -507.8027 -507.8027 -16.253303 -2.2058033 -44.916098 -1.6380081 -507.8027 0 656400 -507.8028 -507.8028 -3.0878343 -3.1420469 -5.2010003 -0.92045586 -507.8028 0 656500 -507.8028 -507.8028 -0.063472508 -1.4319851 0.31034995 0.93121764 -507.8028 0 656600 -507.8028 -507.8028 0.29156084 -0.12515227 -0.65093377 1.6507686 -507.8028 0 656700 -507.8028 -507.8028 0.39511185 0.50596574 0.29611151 0.38325831 -507.8028 0 656800 -507.8028 -507.8028 0.0038875653 0.0044648521 0.0025793681 0.0046184757 -507.8028 0 656900 -507.8028 -507.8028 0.00073800561 7.8062663e-05 0.00090716112 0.001228793 -507.8028 0 657000 -507.8028 -507.8028 -2.0507221e-07 -2.0017602e-07 -2.2957052e-07 -1.8547009e-07 -507.8028 0 657100 -507.8028 -507.8028 3.7015547e-09 4.0901708e-09 1.6623552e-08 -9.6090587e-09 -507.8028 0 657158 -507.8028 -507.8028 3.3935396e-09 5.854531e-08 -2.7973641e-08 -2.039105e-08 -507.8028 0 Loop time of 0.915791 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.802058369 -507.802804337 -507.802804337 Force two-norm initial, final = 0.337926 5.41081e-11 Force max component initial, final = 0.28674 4.62221e-11 Final line search alpha, max atom move = 1 4.62221e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79777 | 0.79777 | 0.79777 | 0.0 | 87.11 Neigh | 0.01197 | 0.01197 | 0.01197 | 0.0 | 1.31 Comm | 0.025626 | 0.025626 | 0.025626 | 0.0 | 2.80 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.0793 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657158 -507.84435 -507.84435 -230.79204 45.436261 -225.50231 -512.31006 -507.84435 0 657200 -507.84571 -507.84571 -13.595905 -22.948712 -0.74882856 -17.090173 -507.84571 0 657300 -507.84577 -507.84577 -1.4296638 0.8955984 -5.1895694 0.0049795294 -507.84577 0 657400 -507.84577 -507.84577 -0.60576712 -1.1867335 0.04248502 -0.67305288 -507.84577 0 657500 -507.84577 -507.84577 -0.05033299 -0.059317678 0.38925572 -0.48093701 -507.84577 0 657600 -507.84577 -507.84577 -0.054604211 -0.085928787 -0.027610273 -0.050273573 -507.84577 0 657700 -507.84577 -507.84577 -3.4433285e-05 6.8123591e-06 -7.9159977e-05 -3.0952236e-05 -507.84577 0 657800 -507.84577 -507.84577 -4.0895829e-06 -3.1723412e-06 -5.4251982e-06 -3.6712091e-06 -507.84577 0 657900 -507.84577 -507.84577 -7.7723221e-08 2.0726855e-07 3.1222591e-07 -7.5266412e-07 -507.84577 0 657963 -507.84577 -507.84577 1.6721502e-07 2.3962362e-07 9.6329665e-08 1.6569178e-07 -507.84577 0 Loop time of 0.833693 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.844351206 -507.845769842 -507.845769842 Force two-norm initial, final = 0.47172 2.42551e-10 Force max component initial, final = 0.404462 1.89132e-10 Final line search alpha, max atom move = 1 1.89132e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71274 | 0.71274 | 0.71274 | 0.0 | 85.49 Neigh | 0.025068 | 0.025068 | 0.025068 | 0.0 | 3.01 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 2.89 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.07083 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657963 -507.9037 -507.9037 -234.83256 165.8236 -285.83973 -584.48156 -507.9037 0 658000 -507.90538 -507.90538 -5.8008592 -12.638031 -11.021533 6.2569862 -507.90538 0 658100 -507.90545 -507.90545 -1.4342391 0.82873725 2.1557636 -7.2872183 -507.90545 0 658200 -507.90545 -507.90545 0.48971321 0.034332524 1.0521223 0.38268478 -507.90545 0 658300 -507.90545 -507.90545 -0.05363278 -0.38306927 0.43707663 -0.2149057 -507.90545 0 658400 -507.90545 -507.90545 0.0060829809 0.01265239 0.0072783072 -0.0016817549 -507.90545 0 658500 -507.90545 -507.90545 2.1631268e-05 4.2103419e-05 -9.7849737e-06 3.257536e-05 -507.90545 0 658600 -507.90545 -507.90545 2.6574529e-08 5.5717571e-08 1.0540581e-08 1.3465435e-08 -507.90545 0 658700 -507.90545 -507.90545 1.0283539e-08 7.4303904e-09 1.1656234e-08 1.1763994e-08 -507.90545 0 658763 -507.90545 -507.90545 3.4337769e-09 7.5096725e-09 2.9719513e-09 -1.80293e-10 -507.90545 0 Loop time of 0.796728 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.903697189 -507.905450535 -507.905450535 Force two-norm initial, final = 0.560485 6.84204e-12 Force max component initial, final = 0.461331 5.92551e-12 Final line search alpha, max atom move = 1 5.92551e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68312 | 0.68312 | 0.68312 | 0.0 | 85.74 Neigh | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.04 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 2.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.06563 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658763 -507.97002 -507.97002 -82.97643 461.32846 -316.40245 -393.85531 -507.97002 0 658800 -507.97086 -507.97086 5.5579752 -3.5571283 18.828043 1.4030111 -507.97086 0 658900 -507.97089 -507.97089 -1.6139042 -3.0739687 -3.2715298 1.5037859 -507.97089 0 659000 -507.97089 -507.97089 1.3230706 0.44381096 1.6974256 1.8279752 -507.97089 0 659100 -507.97089 -507.97089 -0.17470552 -1.4039049 0.43012703 0.4496613 -507.97089 0 659200 -507.97089 -507.97089 -0.16377285 -0.006416006 -0.33401908 -0.15088347 -507.97089 0 659300 -507.97089 -507.97089 -0.00037661368 0.00010154828 -0.00021967522 -0.0010117141 -507.97089 0 659400 -507.97089 -507.97089 1.7946815e-06 2.8742739e-06 2.5075751e-06 2.1953295e-09 -507.97089 0 659500 -507.97089 -507.97089 -8.2128944e-09 -1.8503747e-08 2.5808473e-09 -8.7157831e-09 -507.97089 0 659537 -507.97089 -507.97089 1.2873072e-09 1.621664e-09 2.4873608e-10 1.9915215e-09 -507.97089 0 Loop time of 0.78704 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.970023266 -507.970893505 -507.970893505 Force two-norm initial, final = 0.555641 2.88776e-12 Force max component initial, final = 0.364042 1.57164e-12 Final line search alpha, max atom move = 1 1.57164e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67738 | 0.67738 | 0.67738 | 0.0 | 86.07 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 2.69 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 2.82 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.04 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06525 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659537 -508.02742 -508.02742 22.554299 648.2244 -325.65112 -254.91038 -508.02742 0 659600 -508.02786 -508.02786 -3.1429421 0.42944496 4.6052871 -14.463558 -508.02786 0 659700 -508.02786 -508.02786 0.38136981 0.011524532 0.50844648 0.62413842 -508.02786 0 659800 -508.02786 -508.02786 0.10668356 0.35443792 -0.066867764 0.032480522 -508.02786 0 659900 -508.02786 -508.02786 0.00051498924 0.0021384285 -0.0015900526 0.00099659187 -508.02786 0 660000 -508.02786 -508.02786 3.0697471e-05 0.00072197513 0.00041381893 -0.0010437016 -508.02786 0 660100 -508.02786 -508.02786 8.8361112e-08 2.7987346e-07 4.1186515e-08 -5.5976641e-08 -508.02786 0 660200 -508.02786 -508.02786 4.0068864e-08 -1.7122474e-09 2.4785511e-08 9.7133329e-08 -508.02786 0 660300 -508.02786 -508.02786 5.7001174e-09 -2.8745068e-09 1.6234675e-08 3.7401838e-09 -508.02786 0 660400 -508.02786 -508.02786 7.6960857e-09 8.302639e-09 4.2140367e-09 1.0571581e-08 -508.02786 0 660404 -508.02786 -508.02786 1.6665832e-09 2.5082465e-09 -9.4890809e-10 3.4404111e-09 -508.02786 0 Loop time of 0.89272 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027421087 -508.027862874 -508.027862874 Force two-norm initial, final = 0.612562 3.97617e-12 Force max component initial, final = 0.511474 2.7149e-12 Final line search alpha, max atom move = 1 2.7149e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7827 | 0.7827 | 0.7827 | 0.0 | 87.68 Neigh | 0.0076032 | 0.0076032 | 0.0076032 | 0.0 | 0.85 Comm | 0.024643 | 0.024643 | 0.024643 | 0.0 | 2.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07676 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660404 -508.06864 -508.06864 26.553658 663.60937 -323.03986 -260.90855 -508.06864 0 660500 -508.06907 -508.06907 -13.298124 -14.251622 -20.990591 -4.6521575 -508.06907 0 660600 -508.06908 -508.06908 0.44451606 0.739576 0.8840849 -0.2901127 -508.06908 0 660700 -508.06908 -508.06908 0.017680705 -0.82024745 0.68763664 0.18565292 -508.06908 0 660800 -508.06908 -508.06908 -0.39931398 -0.4628202 -0.46035659 -0.27476514 -508.06908 0 660900 -508.06908 -508.06908 -0.00016965785 -0.00068511674 7.3544958e-06 0.00016878868 -508.06908 0 661000 -508.06908 -508.06908 -1.6615761e-05 1.4580466e-05 -5.9357674e-05 -5.0700743e-06 -508.06908 0 661100 -508.06908 -508.06908 -4.0231445e-07 1.9425477e-07 -1.0474578e-06 -3.5374031e-07 -508.06908 0 661200 -508.06908 -508.06908 -3.1224084e-09 -4.792325e-09 -3.499608e-09 -1.0752921e-09 -508.06908 0 661208 -508.06908 -508.06908 -3.7373692e-09 -1.5149801e-08 -1.1083755e-08 1.5021449e-08 -508.06908 0 Loop time of 0.83257 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068644687 -508.069075911 -508.069075911 Force two-norm initial, final = 0.622304 1.9455e-11 Force max component initial, final = 0.523602 1.19494e-11 Final line search alpha, max atom move = 1 1.19494e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71348 | 0.71348 | 0.71348 | 0.0 | 85.70 Neigh | 0.023405 | 0.023405 | 0.023405 | 0.0 | 2.81 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.07087 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661208 -508.09213 -508.09213 17.202094 617.1276 -302.15212 -263.36919 -508.09213 0 661300 -508.09254 -508.09254 -9.2683905 -22.76605 -16.12683 11.087709 -508.09254 0 661400 -508.09255 -508.09255 -0.17178265 -2.44339 1.6232815 0.30476052 -508.09255 0 661500 -508.09255 -508.09255 -0.1626595 -3.1789413 0.3189455 2.3720173 -508.09255 0 661600 -508.09255 -508.09255 0.023259852 0.093116081 0.070302368 -0.093638894 -508.09255 0 661700 -508.09255 -508.09255 0.0029231282 0.0098656403 0.0010824355 -0.0021786912 -508.09255 0 661800 -508.09255 -508.09255 1.2507502e-06 -7.308084e-06 2.5497896e-06 8.510545e-06 -508.09255 0 661900 -508.09255 -508.09255 3.3560787e-09 2.1899051e-08 5.8006046e-08 -6.9836861e-08 -508.09255 0 662000 -508.09255 -508.09255 3.8767913e-10 -1.0346331e-11 -1.2547151e-09 2.4280988e-09 -508.09255 0 662051 -508.09255 -508.09255 -1.6423832e-09 -3.293157e-09 -1.4537504e-09 -1.8024227e-10 -508.09255 0 Loop time of 0.887434 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.092125543 -508.092547965 -508.092547965 Force two-norm initial, final = 0.584938 3.40965e-12 Force max component initial, final = 0.486913 2.59742e-12 Final line search alpha, max atom move = 1 2.59742e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74 | 0.74 | 0.74 | 0.0 | 83.39 Neigh | 0.048074 | 0.048074 | 0.048074 | 0.0 | 5.42 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 2.96 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07208 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662051 -508.09766 -508.09766 49.947822 565.84831 -260.5843 -155.42055 -508.09766 0 662100 -508.09784 -508.09784 22.973117 2.4579212 25.190711 41.270721 -508.09784 0 662200 -508.09786 -508.09786 1.5686987 12.787224 -2.3509611 -5.7301669 -508.09786 0 662300 -508.09786 -508.09786 -2.1412711 0.62717423 -4.4177225 -2.633265 -508.09786 0 662400 -508.09786 -508.09786 -0.0090679746 0.6583041 -0.42066252 -0.26484551 -508.09786 0 662500 -508.09786 -508.09786 -6.3710762e-05 0.0020476428 -0.0091036452 0.0068648702 -508.09786 0 662600 -508.09786 -508.09786 -1.6548449e-05 0.00013543326 -0.00033625484 0.00015117623 -508.09786 0 662700 -508.09786 -508.09786 -5.1108571e-08 -2.0653829e-08 -2.9421615e-08 -1.0325027e-07 -508.09786 0 662800 -508.09786 -508.09786 8.148919e-10 -1.4935825e-08 -2.5981507e-08 4.3362008e-08 -508.09786 0 662803 -508.09786 -508.09786 -1.2365066e-09 -6.9656825e-09 -1.5799866e-09 4.8361493e-09 -508.09786 0 Loop time of 0.791605 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.097659363 -508.097859847 -508.097859847 Force two-norm initial, final = 0.508233 8.60047e-12 Force max component initial, final = 0.446435 5.49418e-12 Final line search alpha, max atom move = 1 5.49418e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67068 | 0.67068 | 0.67068 | 0.0 | 84.72 Neigh | 0.031397 | 0.031397 | 0.031397 | 0.0 | 3.97 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 2.89 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06575 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662803 -508.08461 -508.08461 117.10274 484.92894 -202.02838 68.407665 -508.08461 0 662900 -508.08472 -508.08472 -3.2714783 -6.32069 -10.328909 6.8351644 -508.08472 0 663000 -508.08473 -508.08473 0.55100243 1.585061 0.68320306 -0.61525674 -508.08473 0 663100 -508.08473 -508.08473 0.24944199 -0.070061891 0.69706317 0.12132469 -508.08473 0 663200 -508.08473 -508.08473 -0.045111876 0.24373181 -0.1844131 -0.19465434 -508.08473 0 663300 -508.08473 -508.08473 -6.4234823e-05 -0.00018532001 -0.00041515505 0.0004077706 -508.08473 0 663400 -508.08473 -508.08473 0.00013193061 0.0002073322 0.00010296042 8.54992e-05 -508.08473 0 663500 -508.08473 -508.08473 -7.7366055e-07 -1.9359434e-06 9.026189e-07 -1.2876572e-06 -508.08473 0 663567 -508.08473 -508.08473 -4.6448479e-09 -5.9560448e-09 -5.2211849e-09 -2.7573141e-09 -508.08473 0 Loop time of 0.788177 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.0846076 -508.084725611 -508.084725611 Force two-norm initial, final = 0.419452 1.23606e-11 Force max component initial, final = 0.38259 4.69851e-12 Final line search alpha, max atom move = 1 4.69851e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68915 | 0.68915 | 0.68915 | 0.0 | 87.44 Neigh | 0.0084982 | 0.0084982 | 0.0084982 | 0.0 | 1.08 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 2.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.06771 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663567 -508.05336 -508.05336 163.26199 320.41379 -151.95211 321.32429 -508.05336 0 663600 -508.05403 -508.05403 -21.817658 -31.556536 -17.631596 -16.264842 -508.05403 0 663700 -508.05407 -508.05407 -0.59316624 1.0066919 -0.87934524 -1.9068454 -508.05407 0 663800 -508.05407 -508.05407 0.010519921 -0.5993475 -0.10435546 0.73526272 -508.05407 0 663900 -508.05407 -508.05407 -0.0039986173 -0.0041291559 0.0064637686 -0.014330465 -508.05407 0 664000 -508.05407 -508.05407 -1.0213889e-05 -1.1291475e-05 -1.1303732e-05 -8.0464601e-06 -508.05407 0 664100 -508.05407 -508.05407 9.5122327e-09 8.0140553e-09 7.3709113e-09 1.3151731e-08 -508.05407 0 664189 -508.05407 -508.05407 -6.5670547e-09 -3.2934167e-09 -5.4367188e-09 -1.0971029e-08 -508.05407 0 Loop time of 0.648687 on 1 procs for 622 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 = -508.053359306 -508.054069994 -508.054069994 Force two-norm initial, final = 0.392553 1.02406e-11 Force max component initial, final = 0.253534 8.65667e-12 Final line search alpha, max atom move = 1 8.65667e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55606 | 0.55606 | 0.55606 | 0.0 | 85.72 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 2.75 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 2.90 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.04 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05511 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664189 -508.00612 -508.00612 159.96285 98.790941 -139.66021 520.75783 -508.00612 0 664200 -508.00736 -508.00736 23.619699 25.911154 32.318539 12.629406 -508.00736 0 664300 -508.0077 -508.0077 14.35384 17.447107 15.036703 10.57771 -508.0077 0 664400 -508.0077 -508.0077 0.0074425279 0.00012718759 0.044530505 -0.022330109 -508.0077 0 664500 -508.0077 -508.0077 0.015366902 0.013124283 0.015840093 0.01713633 -508.0077 0 664600 -508.0077 -508.0077 2.1658664e-07 4.5747474e-07 4.6800998e-07 -2.7572479e-07 -508.0077 0 664700 -508.0077 -508.0077 -2.464804e-09 -5.0283119e-09 -1.1007115e-09 -1.2653885e-09 -508.0077 0 664706 -508.0077 -508.0077 -1.4633881e-08 -2.7448738e-08 -8.4043413e-09 -8.0485633e-09 -508.0077 0 Loop time of 0.555748 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00611618 -508.007703908 -508.007703908 Force two-norm initial, final = 0.462072 2.37921e-11 Force max component initial, final = 0.410965 2.16662e-11 Final line search alpha, max atom move = 1 2.16662e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46358 | 0.46358 | 0.46358 | 0.0 | 83.41 Neigh | 0.027958 | 0.027958 | 0.027958 | 0.0 | 5.03 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.01 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.10 Other | | 0.04677 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664706 -507.9446 -507.9446 122.30836 -124.35627 -143.36342 634.64476 -507.9446 0 664800 -507.94665 -507.94665 6.6436686 8.9033655 -11.138753 22.166394 -507.94665 0 664900 -507.94666 -507.94666 -0.15690859 1.6202644 -1.0620475 -1.0289426 -507.94666 0 665000 -507.94666 -507.94666 -0.012707019 -0.053957135 -0.017540805 0.033376884 -507.94666 0 665100 -507.94666 -507.94666 -8.6989302e-05 -0.00047161916 0.00021549942 -4.848169e-06 -507.94666 0 665200 -507.94666 -507.94666 -1.3727846e-07 -1.1751538e-07 -1.7786135e-07 -1.1645866e-07 -507.94666 0 665300 -507.94666 -507.94666 6.3645594e-09 6.9707902e-09 4.8697238e-09 7.2531642e-09 -507.94666 0 Loop time of 0.632137 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.944598221 -507.946659977 -507.946659977 Force two-norm initial, final = 0.555622 1.2649e-11 Force max component initial, final = 0.500948 5.72461e-12 Final line search alpha, max atom move = 1 5.72461e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.536 | 0.536 | 0.536 | 0.0 | 84.79 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 3.61 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05393 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665300 -507.86869 -507.86869 71.290313 -303.26632 -138.84565 655.98291 -507.86869 0 665400 -507.87068 -507.87068 11.720333 27.568054 -5.9446569 13.537602 -507.87068 0 665500 -507.87068 -507.87068 2.7702913 1.8988473 0.98722122 5.4248054 -507.87068 0 665600 -507.87068 -507.87068 -0.13031827 -0.20149004 0.44956401 -0.63902877 -507.87068 0 665700 -507.87068 -507.87068 -0.07664212 -0.074731663 0.025620812 -0.18081551 -507.87068 0 665800 -507.87068 -507.87068 -2.4630666e-05 -0.00014238263 0.0001211507 -5.2660063e-05 -507.87068 0 665900 -507.87068 -507.87068 -3.7372158e-07 -4.2344612e-07 -3.2295488e-07 -3.7476373e-07 -507.87068 0 666000 -507.87068 -507.87068 1.9349124e-08 4.8590139e-09 3.2213591e-08 2.0974768e-08 -507.87068 0 666029 -507.87068 -507.87068 1.738408e-09 1.1642923e-09 3.947294e-09 1.0363779e-10 -507.87068 0 Loop time of 0.755916 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.868694791 -507.870684283 -507.870684283 Force two-norm initial, final = 0.610805 3.48948e-12 Force max component initial, final = 0.517893 3.11679e-12 Final line search alpha, max atom move = 1 3.11679e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64767 | 0.64767 | 0.64767 | 0.0 | 85.68 Neigh | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.54 Comm | 0.02207 | 0.02207 | 0.02207 | 0.0 | 2.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06608 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666029 -507.77813 -507.77813 28.988157 -434.15319 -129.83475 650.95241 -507.77813 0 666100 -507.77999 -507.77999 -2.444956 -0.34278774 -13.826869 6.8347889 -507.77999 0 666200 -507.78001 -507.78001 -1.3129104 -8.2277068 3.7094043 0.57957117 -507.78001 0 666300 -507.78001 -507.78001 -0.34747872 -1.1895598 -0.78721143 0.93433504 -507.78001 0 666400 -507.78001 -507.78001 -0.058612234 -0.079133715 -0.046715872 -0.049987114 -507.78001 0 666500 -507.78001 -507.78001 -0.0015509405 -0.0045255993 -0.00107711 0.00094988777 -507.78001 0 666600 -507.78001 -507.78001 -1.3395066e-05 -7.7733317e-06 -2.0691661e-05 -1.1720207e-05 -507.78001 0 666700 -507.78001 -507.78001 -3.5334625e-08 -3.4324926e-08 -3.8680753e-08 -3.2998195e-08 -507.78001 0 666800 -507.78001 -507.78001 3.0235331e-09 2.1938211e-09 4.2872257e-09 2.5895523e-09 -507.78001 0 666813 -507.78001 -507.78001 1.3380747e-09 -5.5311319e-09 2.8874377e-09 6.6579183e-09 -507.78001 0 Loop time of 0.805979 on 1 procs for 784 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 = -507.77813266 -507.780014552 -507.780014552 Force two-norm initial, final = 0.653018 9.06432e-12 Force max component initial, final = 0.514001 5.25634e-12 Final line search alpha, max atom move = 1 5.25634e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68804 | 0.68804 | 0.68804 | 0.0 | 85.37 Neigh | 0.022716 | 0.022716 | 0.022716 | 0.0 | 2.82 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.95 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.09 Other | | 0.07052 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666813 -507.67607 -507.67607 30.338963 -516.22283 -108.66649 715.9062 -507.67607 0 666900 -507.67842 -507.67842 -2.2666579 -1.0735701 -1.1206522 -4.6057513 -507.67842 0 667000 -507.67844 -507.67844 0.72971415 -0.44245504 0.050448275 2.5811492 -507.67844 0 667100 -507.67844 -507.67844 -0.90292617 -1.008597 -0.6354051 -1.0647764 -507.67844 0 667200 -507.67844 -507.67844 -0.73793592 -1.7484249 -0.01185625 -0.45352656 -507.67844 0 667300 -507.67844 -507.67844 -0.0089786074 -0.009908606 -0.0082773464 -0.0087498696 -507.67844 0 667400 -507.67844 -507.67844 1.4452179e-05 0.00020331816 -0.00012268207 -3.727956e-05 -507.67844 0 667500 -507.67844 -507.67844 6.2943777e-06 1.1857378e-06 6.1958475e-06 1.1501548e-05 -507.67844 0 667600 -507.67844 -507.67844 4.7188765e-09 4.8302777e-09 6.0211178e-09 3.3052338e-09 -507.67844 0 667685 -507.67844 -507.67844 9.3072267e-11 -5.0106469e-10 1.2676298e-09 -4.8734827e-10 -507.67844 0 Loop time of 0.874726 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.676072974 -507.678439133 -507.678439133 Force two-norm initial, final = 0.731348 1.9134e-12 Force max component initial, final = 0.565361 1.00116e-12 Final line search alpha, max atom move = 1 1.00116e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74291 | 0.74291 | 0.74291 | 0.0 | 84.93 Neigh | 0.02878 | 0.02878 | 0.02878 | 0.0 | 3.29 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 3.00 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.0758 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667685 -507.63738 -507.63738 21.725859 56.447829 -275.69513 284.42487 -507.63738 0 667700 -507.63765 -507.63765 -56.788812 -63.223406 -57.101366 -50.041664 -507.63765 0 667800 -507.63771 -507.63771 0.14117201 -0.27766573 -0.065961044 0.76714279 -507.63771 0 667900 -507.63771 -507.63771 -0.19350609 -0.093705684 -0.11061658 -0.37619601 -507.63771 0 668000 -507.63771 -507.63771 -0.92320804 -0.74725566 -0.60339521 -1.4189733 -507.63771 0 668100 -507.63771 -507.63771 0.072774283 -0.65820766 0.5148965 0.36163402 -507.63771 0 668200 -507.63771 -507.63771 0.0024901364 0.00030851046 0.0022911214 0.0048707773 -507.63771 0 668300 -507.63771 -507.63771 3.8694752e-06 -5.0764003e-06 9.491483e-06 7.1933428e-06 -507.63771 0 668400 -507.63771 -507.63771 6.0813396e-09 -2.921891e-08 5.9798489e-08 -1.233556e-08 -507.63771 0 668500 -507.63771 -507.63771 2.1805206e-08 -3.9493268e-09 1.3694778e-07 -6.7582835e-08 -507.63771 0 668557 -507.63771 -507.63771 8.607774e-10 5.7707259e-10 -8.8501828e-10 2.8902779e-09 -507.63771 0 Loop time of 0.836397 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.637379062 -507.637710088 -507.637710088 Force two-norm initial, final = 0.323553 4.28921e-12 Force max component initial, final = 0.22465 2.28274e-12 Final line search alpha, max atom move = 1 2.28274e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72534 | 0.72534 | 0.72534 | 0.0 | 86.72 Neigh | 0.012067 | 0.012067 | 0.012067 | 0.0 | 1.44 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 2.93 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.07348 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668557 -507.52759 -507.52759 120.03462 -492.40179 -84.719266 937.22491 -507.52759 0 668600 -507.53185 -507.53185 -12.603155 65.038475 -29.928689 -72.91925 -507.53185 0 668700 -507.53198 -507.53198 0.6254541 0.93137427 0.93704286 0.0079451557 -507.53198 0 668800 -507.53198 -507.53198 -0.78709979 -1.2309389 0.11938281 -1.2497433 -507.53198 0 668900 -507.53198 -507.53198 -0.0021138647 -0.0020541566 -0.00080219075 -0.0034852468 -507.53198 0 669000 -507.53198 -507.53198 -6.6563401e-06 -1.2539055e-05 9.2062261e-07 -8.3505878e-06 -507.53198 0 669100 -507.53198 -507.53198 -3.248212e-09 3.8790948e-10 -2.5266233e-09 -7.6059221e-09 -507.53198 0 669200 -507.53198 -507.53198 1.7689833e-09 8.2842923e-10 8.4554483e-09 -3.9769277e-09 -507.53198 0 669255 -507.53198 -507.53198 -4.945505e-09 -6.4828108e-09 -1.3007229e-08 4.6535252e-09 -507.53198 0 Loop time of 0.72507 on 1 procs for 698 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 = -507.527587867 -507.53198433 -507.53198433 Force two-norm initial, final = 0.882097 1.21881e-11 Force max component initial, final = 0.740314 1.02767e-11 Final line search alpha, max atom move = 1 1.02767e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60349 | 0.60349 | 0.60349 | 0.0 | 83.23 Neigh | 0.036254 | 0.036254 | 0.036254 | 0.0 | 5.00 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 3.05 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.06237 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669255 -507.43086 -507.43086 27.859242 -585.5897 -121.18884 790.35626 -507.43086 0 669300 -507.43417 -507.43417 -16.803763 -10.396607 -9.5509658 -30.463717 -507.43417 0 669400 -507.43428 -507.43428 -0.39645265 -1.5754364 0.36241629 0.023662187 -507.43428 0 669500 -507.43428 -507.43428 -0.76311122 1.0545467 -0.98260052 -2.3612798 -507.43428 0 669600 -507.43428 -507.43428 -1.5567775 -3.3356198 -2.5505207 1.215808 -507.43428 0 669700 -507.43428 -507.43428 0.099568042 0.094656296 0.21132272 -0.0072748844 -507.43428 0 669800 -507.43428 -507.43428 0.048122114 -0.0032591842 0.11329977 0.034325757 -507.43428 0 669871 -507.43428 -507.43428 -0.12988811 -0.05661925 -0.066838852 -0.26620622 -507.43428 0 Loop time of 0.645694 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.430860557 -507.434277533 -507.434277533 Force two-norm initial, final = 0.820967 0.000240829 Force max component initial, final = 0.624501 0.000210322 Final line search alpha, max atom move = 1 0.000210322 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54882 | 0.54882 | 0.54882 | 0.0 | 85.00 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.17 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.95 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.05664 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669871 -507.34306 -507.34306 -51.975846 -612.88971 -152.75624 609.71841 -507.34306 0 669900 -507.34521 -507.34521 -7.9879785 5.4947876 -8.6936899 -20.765033 -507.34521 0 670000 -507.34534 -507.34534 0.72188513 0.41812393 3.2461512 -1.4986198 -507.34534 0 670100 -507.34534 -507.34534 0.060867967 0.033963295 -0.38217169 0.5308123 -507.34534 0 670200 -507.34534 -507.34534 0.0043498156 0.5710352 -0.27560357 -0.28238219 -507.34534 0 670300 -507.34534 -507.34534 0.0029658762 0.0046855202 -0.006036578 0.010248686 -507.34534 0 670365 -507.34534 -507.34534 -0.00068976507 0.00032874984 0.00086340194 -0.003261447 -507.34534 0 Loop time of 0.51634 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.343057325 -507.345338785 -507.345338785 Force two-norm initial, final = 0.723738 2.68517e-06 Force max component initial, final = 0.484392 2.57738e-06 Final line search alpha, max atom move = 1 2.57738e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43412 | 0.43412 | 0.43412 | 0.0 | 84.08 Neigh | 0.021565 | 0.021565 | 0.021565 | 0.0 | 4.18 Comm | 0.015506 | 0.015506 | 0.015506 | 0.0 | 3.00 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.10 Other | | 0.04455 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670365 -507.26589 -507.26589 -85.237185 -552.67173 -173.09406 470.05424 -507.26589 0 670400 -507.26729 -507.26729 8.5020468 -3.1170475 18.272494 10.350694 -507.26729 0 670500 -507.26736 -507.26736 -5.23262 -6.6745167 -6.3525646 -2.6707787 -507.26736 0 670600 -507.26736 -507.26736 -5.171791 -3.3469513 -7.1324036 -5.0360181 -507.26736 0 670700 -507.26736 -507.26736 -1.3425337 -0.97078667 -2.312948 -0.74386643 -507.26736 0 670800 -507.26736 -507.26736 -0.005082951 0.021824288 -0.032186079 -0.004887062 -507.26736 0 670900 -507.26736 -507.26736 -0.0014455753 -0.0026289126 0.00017881619 -0.0018866295 -507.26736 0 671000 -507.26736 -507.26736 -1.5421509e-05 -0.00013384716 0.0001472798 -5.9697169e-05 -507.26736 0 671100 -507.26736 -507.26736 -2.2173065e-07 -2.5330944e-06 -5.9060108e-06 7.7739133e-06 -507.26736 0 671200 -507.26736 -507.26736 9.8939435e-09 4.2182911e-09 1.1119353e-08 1.4344186e-08 -507.26736 0 671216 -507.26736 -507.26736 1.2520878e-08 8.7986822e-09 1.0738187e-08 1.8025765e-08 -507.26736 0 Loop time of 0.886577 on 1 procs for 851 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 = -507.265890041 -507.267362041 -507.267362041 Force two-norm initial, final = 0.612876 2.37948e-11 Force max component initial, final = 0.436872 1.42475e-11 Final line search alpha, max atom move = 1 1.42475e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74582 | 0.74582 | 0.74582 | 0.0 | 84.12 Neigh | 0.036924 | 0.036924 | 0.036924 | 0.0 | 4.16 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 3.02 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.10 Other | | 0.07592 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 71 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 : 671216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671216 -507.20258 -507.20258 -71.328799 -412.92718 -170.80466 369.74544 -507.20258 0 671300 -507.20349 -507.20349 9.3099646 20.466063 -27.855963 35.319793 -507.20349 0 671400 -507.20349 -507.20349 -0.0076128763 -0.070879486 0.082300032 -0.034259176 -507.20349 0 671500 -507.20349 -507.20349 0.011607656 0.047018325 -0.067421874 0.055226518 -507.20349 0 671600 -507.20349 -507.20349 0.0009238659 2.2475953e-05 0.0017884665 0.00096065522 -507.20349 0 671700 -507.20349 -507.20349 2.8155249e-07 -4.0410766e-06 -4.9897296e-06 9.8754637e-06 -507.20349 0 671800 -507.20349 -507.20349 7.4518944e-09 9.7800733e-10 1.0433453e-08 1.0944223e-08 -507.20349 0 671870 -507.20349 -507.20349 -2.8210903e-09 -3.7397024e-09 -4.9604394e-09 2.3687092e-10 -507.20349 0 Loop time of 0.687472 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.202577975 -507.203491908 -507.203491908 Force two-norm initial, final = 0.47702 5.67663e-12 Force max component initial, final = 0.326446 3.92185e-12 Final line search alpha, max atom move = 1 3.92185e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58153 | 0.58153 | 0.58153 | 0.0 | 84.59 Neigh | 0.025783 | 0.025783 | 0.025783 | 0.0 | 3.75 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 2.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.05903 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671870 -507.15602 -507.15602 -23.984478 -224.48189 -141.6433 294.17176 -507.15602 0 671900 -507.1565 -507.1565 -12.95829 3.9919109 -16.659599 -26.207181 -507.1565 0 672000 -507.15654 -507.15654 -0.42252743 -0.61114523 -0.41791099 -0.23852607 -507.15654 0 672100 -507.15654 -507.15654 0.029107586 0.012327363 -0.023613959 0.098609354 -507.15654 0 672200 -507.15654 -507.15654 -1.4276707e-05 0.00028812214 -0.0002021106 -0.00012884166 -507.15654 0 672300 -507.15654 -507.15654 -1.2270853e-07 -1.9969645e-07 5.6480683e-08 -2.2490984e-07 -507.15654 0 672400 -507.15654 -507.15654 7.805543e-10 7.4264954e-10 -1.3826395e-09 2.9816528e-09 -507.15654 0 672467 -507.15654 -507.15654 6.3566181e-09 1.110102e-08 8.5000832e-09 -5.3124903e-10 -507.15654 0 Loop time of 0.659408 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.156017523 -507.156543333 -507.156543333 Force two-norm initial, final = 0.32816 1.12544e-11 Force max component initial, final = 0.232586 8.77825e-12 Final line search alpha, max atom move = 1 8.77825e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55722 | 0.55722 | 0.55722 | 0.0 | 84.50 Neigh | 0.025144 | 0.025144 | 0.025144 | 0.0 | 3.81 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.0569 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672467 -507.12775 -507.12775 17.526436 -65.674462 -94.383898 212.63767 -507.12775 0 672500 -507.12797 -507.12797 -54.527074 -79.87112 19.25975 -102.96985 -507.12797 0 672600 -507.12798 -507.12798 1.4661357 -0.092954783 4.3935017 0.097860242 -507.12798 0 672700 -507.12798 -507.12798 0.12427086 0.1036013 0.27817254 -0.0089612476 -507.12798 0 672800 -507.12798 -507.12798 0.27691735 -0.037880512 0.64807595 0.22055661 -507.12798 0 672802 -507.12798 -507.12798 0.058117424 0.095104904 -0.0011629916 0.080410359 -507.12798 0 Loop time of 0.323451 on 1 procs for 335 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 = -507.1277505 -507.127980636 -507.127980636 Force two-norm initial, final = 0.200826 0.000156931 Force max component initial, final = 0.16814 7.52092e-05 Final line search alpha, max atom move = 1 7.52092e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27856 | 0.27856 | 0.27856 | 0.0 | 86.12 Neigh | 0.0083454 | 0.0083454 | 0.0083454 | 0.0 | 2.58 Comm | 0.0094357 | 0.0094357 | 0.0094357 | 0.0 | 2.92 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.09 Other | | 0.02674 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672802 -507.11733 -507.11733 28.822405 16.525399 -37.45831 107.40013 -507.11733 0 672900 -507.11737 -507.11737 -3.1907288 -4.8269316 -0.99553776 -3.7497169 -507.11737 0 673000 -507.11737 -507.11737 1.0304333 0.43951403 1.9856278 0.66615816 -507.11737 0 673100 -507.11737 -507.11737 0.13734788 0.075723789 0.70781813 -0.37149828 -507.11737 0 673200 -507.11737 -507.11737 0.0016894667 0.013973764 -0.019846255 0.010940891 -507.11737 0 673300 -507.11737 -507.11737 5.9540235e-05 3.5194956e-05 9.5709868e-05 4.7715882e-05 -507.11737 0 673400 -507.11737 -507.11737 4.6860825e-08 8.1505005e-08 2.4457426e-09 5.6631728e-08 -507.11737 0 673500 -507.11737 -507.11737 9.7686783e-10 1.4232599e-09 1.2212942e-09 2.8604944e-10 -507.11737 0 673515 -507.11737 -507.11737 -1.193399e-09 -6.6668938e-10 1.1889754e-09 -4.1024829e-09 -507.11737 0 Loop time of 0.72777 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.117332678 -507.117372481 -507.117372481 Force two-norm initial, final = 0.0936053 4.00672e-12 Force max component initial, final = 0.0849332 3.24432e-12 Final line search alpha, max atom move = 1 3.24432e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63718 | 0.63718 | 0.63718 | 0.0 | 87.55 Neigh | 0.0057354 | 0.0057354 | 0.0057354 | 0.0 | 0.79 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06365 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673515 -507.12454 -507.12454 37.316492 97.70749 21.437947 -7.1959606 -507.12454 0 673600 -507.12456 -507.12456 -0.023876698 0.052410909 -0.040118233 -0.08392277 -507.12456 0 673700 -507.12456 -507.12456 -0.13994857 -0.30975151 -0.076166889 -0.033927328 -507.12456 0 673800 -507.12456 -507.12456 -0.045958785 -0.26424509 0.30251632 -0.17614759 -507.12456 0 673900 -507.12456 -507.12456 0.0058115983 0.0092796934 0.002608319 0.0055467825 -507.12456 0 674000 -507.12456 -507.12456 -0.00091641762 -0.00084093098 -0.0011807573 -0.00072756463 -507.12456 0 674100 -507.12456 -507.12456 1.9759038e-06 -6.754044e-07 6.440451e-07 5.9590706e-06 -507.12456 0 674200 -507.12456 -507.12456 -1.1796801e-08 1.1873813e-07 -2.0667186e-07 5.2543328e-08 -507.12456 0 674232 -507.12456 -507.12456 1.1363464e-08 -3.3810945e-09 4.2404287e-09 3.3231058e-08 -507.12456 0 Loop time of 0.746952 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.124537379 -507.124560858 -507.124560858 Force two-norm initial, final = 0.0828662 3.44423e-11 Force max component initial, final = 0.0772724 2.62814e-11 Final line search alpha, max atom move = 1 2.62814e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65414 | 0.65414 | 0.65414 | 0.0 | 87.57 Neigh | 0.0048871 | 0.0048871 | 0.0048871 | 0.0 | 0.65 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 2.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.06617 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674232 -507.15121 -507.15121 34.757768 170.90705 73.570543 -140.20429 -507.15121 0 674300 -507.15141 -507.15141 6.8574313 -2.5114376 6.1560551 16.927676 -507.15141 0 674400 -507.15142 -507.15142 -1.3693718 -1.4753254 -2.2511396 -0.38165048 -507.15142 0 674500 -507.15142 -507.15142 -0.24499514 -0.87652163 -0.54273895 0.68427515 -507.15142 0 674600 -507.15142 -507.15142 -0.14548556 -0.44504331 -0.030491023 0.039077669 -507.15142 0 674700 -507.15142 -507.15142 -0.010510776 -0.017935203 -0.015327365 0.0017302391 -507.15142 0 674800 -507.15142 -507.15142 -0.0040946502 -0.0028031511 -0.0039805723 -0.005500227 -507.15142 0 674900 -507.15142 -507.15142 -0.00017123511 -0.00065606192 3.028367e-05 0.00011207294 -507.15142 0 675000 -507.15142 -507.15142 4.1833013e-07 3.7303688e-07 4.3976504e-07 4.4218847e-07 -507.15142 0 675100 -507.15142 -507.15142 -4.6798597e-09 1.1801282e-08 -1.6021372e-08 -9.8194895e-09 -507.15142 0 675152 -507.15142 -507.15142 -2.3804437e-09 8.0802826e-09 -8.0763416e-09 -7.1452723e-09 -507.15142 0 Loop time of 0.942887 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.151209339 -507.151416029 -507.151416029 Force two-norm initial, final = 0.194887 1.08291e-11 Force max component initial, final = 0.135163 6.38979e-12 Final line search alpha, max atom move = 1 6.38979e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80534 | 0.80534 | 0.80534 | 0.0 | 85.41 Neigh | 0.029429 | 0.029429 | 0.029429 | 0.0 | 3.12 Comm | 0.027437 | 0.027437 | 0.027437 | 0.0 | 2.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.10 Other | | 0.07959 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675152 -507.19865 -507.19865 51.617686 308.4018 111.90534 -265.45408 -507.19865 0 675200 -507.19917 -507.19917 3.4048951 -10.851221 4.0197872 17.046119 -507.19917 0 675300 -507.1992 -507.1992 -2.4579137 -3.8606497 -2.1709603 -1.3421311 -507.1992 0 675400 -507.19921 -507.19921 0.061353882 1.1025304 0.200301 -1.1187698 -507.19921 0 675500 -507.19921 -507.19921 0.041763279 0.54915111 0.14560251 -0.56946378 -507.19921 0 675600 -507.19921 -507.19921 -0.014627646 0.020171811 -0.028745094 -0.035309655 -507.19921 0 675700 -507.19921 -507.19921 -0.003589263 -0.012535687 0.0035482745 -0.0017803762 -507.19921 0 675800 -507.19921 -507.19921 -0.00013049627 -0.00015273425 -8.8279008e-05 -0.00015047556 -507.19921 0 675900 -507.19921 -507.19921 4.4892685e-08 -6.0551569e-06 -4.8942903e-06 1.1084125e-05 -507.19921 0 676000 -507.19921 -507.19921 1.862066e-08 6.196026e-09 1.0671019e-09 4.8598852e-08 -507.19921 0 676100 -507.19921 -507.19921 6.9724381e-11 2.0162598e-10 1.7169005e-09 -1.7093533e-09 -507.19921 0 676108 -507.19921 -507.19921 9.7156833e-10 2.6464643e-09 8.5983715e-10 -5.9159644e-10 -507.19921 0 Loop time of 0.984506 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.19864608 -507.199205642 -507.199205642 Force two-norm initial, final = 0.34845 2.80497e-12 Force max component initial, final = 0.243888 2.09251e-12 Final line search alpha, max atom move = 1 2.09251e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82317 | 0.82317 | 0.82317 | 0.0 | 83.61 Neigh | 0.0502 | 0.0502 | 0.0502 | 0.0 | 5.10 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.97 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08081 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676108 -507.26589 -507.26589 67.268507 457.46927 129.88163 -385.54538 -507.26589 0 676200 -507.26694 -507.26694 -4.0178074 -2.8978146 15.421203 -24.57681 -507.26694 0 676300 -507.26694 -507.26694 -1.9171691 -0.27663002 -1.5749525 -3.8999248 -507.26694 0 676400 -507.26694 -507.26694 -0.78827525 0.86876616 -2.3394643 -0.89412761 -507.26694 0 676500 -507.26694 -507.26694 0.65809765 0.63472675 0.078850893 1.2607153 -507.26694 0 676600 -507.26694 -507.26694 -0.0010686576 0.00026273891 -0.00025728661 -0.0032114251 -507.26694 0 676624 -507.26694 -507.26694 -2.3007946e-05 -0.0019481926 -0.0058862237 0.0077653924 -507.26694 0 Loop time of 0.574693 on 1 procs for 516 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.265886924 -507.266943866 -507.266943866 Force two-norm initial, final = 0.502605 8.01807e-06 Force max component initial, final = 0.361735 6.14073e-06 Final line search alpha, max atom move = 1 6.14073e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48183 | 0.48183 | 0.48183 | 0.0 | 83.84 Neigh | 0.026227 | 0.026227 | 0.026227 | 0.0 | 4.56 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04903 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676624 -507.35035 -507.35035 55.953297 559.66653 123.80331 -515.60995 -507.35035 0 676700 -507.35207 -507.35207 -3.253518 -3.1212094 -6.8086702 0.16932557 -507.35207 0 676800 -507.35209 -507.35209 0.3493128 -0.6920744 0.49850672 1.2415061 -507.35209 0 676900 -507.35209 -507.35209 0.65411071 0.53803143 0.56678655 0.85751415 -507.35209 0 677000 -507.35209 -507.35209 -0.076529067 -0.15186501 0.021341796 -0.099063985 -507.35209 0 677100 -507.35209 -507.35209 -0.0073884913 -0.0073511399 -0.0060741782 -0.0087401558 -507.35209 0 677200 -507.35209 -507.35209 -4.9413659e-07 -5.521669e-07 -2.1255658e-08 -9.0898723e-07 -507.35209 0 677300 -507.35209 -507.35209 -8.3023832e-09 -9.6706877e-09 -1.3379433e-08 -1.8570289e-09 -507.35209 0 677343 -507.35209 -507.35209 -1.3454917e-09 -2.7019691e-10 -6.0226245e-10 -3.1640156e-09 -507.35209 0 Loop time of 0.786315 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.350352502 -507.352088476 -507.352088476 Force two-norm initial, final = 0.633147 2.97646e-12 Force max component initial, final = 0.442486 2.50176e-12 Final line search alpha, max atom move = 1 2.50176e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66523 | 0.66523 | 0.66523 | 0.0 | 84.60 Neigh | 0.030536 | 0.030536 | 0.030536 | 0.0 | 3.88 Comm | 0.023045 | 0.023045 | 0.023045 | 0.0 | 2.93 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.10 Other | | 0.06661 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677343 -507.44905 -507.44905 14.075985 599.43577 109.16086 -666.36868 -507.44905 0 677400 -507.4516 -507.4516 11.054676 48.012608 6.0328521 -20.881432 -507.4516 0 677500 -507.4517 -507.4517 7.2274162 10.030987 -8.7892099 20.440471 -507.4517 0 677600 -507.4517 -507.4517 -1.3903561 -0.7549851 0.32675249 -3.7428357 -507.4517 0 677700 -507.4517 -507.4517 -0.88790965 0.26927784 -1.8383866 -1.0946202 -507.4517 0 677800 -507.4517 -507.4517 0.054175171 0.059428623 0.049083189 0.0540137 -507.4517 0 677900 -507.4517 -507.4517 0.0027599799 0.0034291967 0.0025605027 0.0022902405 -507.4517 0 678000 -507.4517 -507.4517 3.7438125e-05 0.00020454615 0.00010311713 -0.0001953489 -507.4517 0 678100 -507.4517 -507.4517 -2.5173357e-06 -9.1575228e-07 -4.3109069e-06 -2.3253479e-06 -507.4517 0 678200 -507.4517 -507.4517 -8.5117773e-09 -3.7445806e-08 1.5324218e-08 -3.4137437e-09 -507.4517 0 678240 -507.4517 -507.4517 -5.2060796e-09 -1.9713592e-09 -3.9954687e-09 -9.651411e-09 -507.4517 0 Loop time of 0.981087 on 1 procs for 897 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 = -507.449054262 -507.451701251 -507.451701251 Force two-norm initial, final = 0.743464 1.0452e-11 Force max component initial, final = 0.526759 7.63009e-12 Final line search alpha, max atom move = 1 7.63009e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80101 | 0.80101 | 0.80101 | 0.0 | 81.65 Neigh | 0.070572 | 0.070572 | 0.070572 | 0.0 | 7.19 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 3.06 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.07841 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 144 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 : 678240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678240 -507.5602 -507.5602 -71.479726 558.81498 89.80107 -863.05523 -507.5602 0 678300 -507.56398 -507.56398 54.869513 77.324304 -32.443477 119.72771 -507.56398 0 678400 -507.56416 -507.56416 -4.5199781 -7.5872827 -6.1952993 0.22264778 -507.56416 0 678500 -507.56416 -507.56416 -0.088566333 0.0885001 0.031461361 -0.38566046 -507.56416 0 678600 -507.56416 -507.56416 0.060792777 -0.05862108 0.002609911 0.2383895 -507.56416 0 678700 -507.56416 -507.56416 0.014071265 0.060332145 0.015023011 -0.033141361 -507.56416 0 678800 -507.56416 -507.56416 0.00012653704 2.5431712e-05 9.3675977e-05 0.00026050343 -507.56416 0 678900 -507.56416 -507.56416 1.4284577e-05 -1.307476e-05 6.6873172e-05 -1.0944681e-05 -507.56416 0 679000 -507.56416 -507.56416 7.4496683e-06 3.8042762e-06 4.8430362e-06 1.3701692e-05 -507.56416 0 679100 -507.56416 -507.56416 3.171798e-09 8.5205291e-09 5.4939916e-09 -4.4991268e-09 -507.56416 0 679160 -507.56416 -507.56416 2.9388666e-09 3.1820861e-09 3.0731641e-09 2.5613497e-09 -507.56416 0 Loop time of 1.00882 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.560197353 -507.564161463 -507.564161463 Force two-norm initial, final = 0.852301 5.10664e-12 Force max component initial, final = 0.682088 2.51366e-12 Final line search alpha, max atom move = 1 2.51366e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85791 | 0.85791 | 0.85791 | 0.0 | 85.04 Neigh | 0.034566 | 0.034566 | 0.034566 | 0.0 | 3.43 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 2.88 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.10 Other | | 0.08608 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679160 -507.68396 -507.68396 -166.6874 465.28374 66.552418 -1031.8984 -507.68396 0 679200 -507.68851 -507.68851 90.061627 158.77205 101.28354 10.129297 -507.68851 0 679300 -507.68876 -507.68876 18.345169 19.949106 31.886078 3.2003234 -507.68876 0 679400 -507.68876 -507.68876 2.2319895 2.853373 3.0471333 0.79546232 -507.68876 0 679500 -507.68877 -507.68877 -0.50124971 -0.46251787 -0.47576783 -0.56546342 -507.68877 0 679600 -507.68877 -507.68877 -0.0021981115 -0.0082765435 0.012666926 -0.010984717 -507.68877 0 679700 -507.68877 -507.68877 -0.00064757073 -0.00045375926 -0.00068217018 -0.00080678276 -507.68877 0 679800 -507.68877 -507.68877 -8.2670673e-05 -8.9672561e-05 -0.00031869588 0.00016035643 -507.68877 0 679900 -507.68877 -507.68877 -5.1346802e-07 -1.8736704e-06 1.1135553e-06 -7.802889e-07 -507.68877 0 680000 -507.68877 -507.68877 -1.1249138e-08 -9.2260669e-09 -9.2042126e-09 -1.5317133e-08 -507.68877 0 680003 -507.68877 -507.68877 -3.9898953e-09 -3.8069995e-09 -7.4553626e-09 -7.0732365e-10 -507.68877 0 Loop time of 0.86851 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.683958161 -507.688765326 -507.688765326 Force two-norm initial, final = 0.936795 7.12593e-12 Force max component initial, final = 0.815278 5.88872e-12 Final line search alpha, max atom move = 1 5.88872e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73437 | 0.73437 | 0.73437 | 0.0 | 84.56 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 4.12 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 2.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.09 Other | | 0.07195 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680003 -507.81412 -507.81412 -117.18803 472.47227 95.051191 -919.08756 -507.81412 0 680100 -507.81744 -507.81744 -43.451253 -54.209367 -47.732641 -28.411752 -507.81744 0 680200 -507.81746 -507.81746 -4.1830303 -3.5484854 -2.314484 -6.6861216 -507.81746 0 680300 -507.81746 -507.81746 -2.5425343 -2.4400893 -1.0755916 -4.1119221 -507.81746 0 680400 -507.81746 -507.81746 -0.07565195 0.39069007 -0.15881077 -0.45883516 -507.81746 0 680500 -507.81746 -507.81746 -0.035504393 -0.074929869 0.13795714 -0.16954045 -507.81746 0 680600 -507.81746 -507.81746 -0.010572264 -0.013799876 -0.0083374533 -0.0095794627 -507.81746 0 680700 -507.81746 -507.81746 -0.0011299804 0.0030158785 -0.0010501185 -0.0053557014 -507.81746 0 680779 -507.81746 -507.81746 1.476632e-05 4.0510254e-05 -4.7691691e-06 8.5578747e-06 -507.81746 0 Loop time of 0.867447 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.814115143 -507.817457951 -507.817457951 Force two-norm initial, final = 0.853385 3.29755e-08 Force max component initial, final = 0.725906 3.19823e-08 Final line search alpha, max atom move = 1 3.19823e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72162 | 0.72162 | 0.72162 | 0.0 | 83.19 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 5.42 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 2.96 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.07213 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680779 -507.93671 -507.93671 -86.096157 420.94892 132.06838 -811.30577 -507.93671 0 680800 -507.93878 -507.93878 -11.484168 -123.02134 14.495971 74.072866 -507.93878 0 680900 -507.93916 -507.93916 -52.756307 40.84509 -124.30463 -74.809385 -507.93916 0 681000 -507.93918 -507.93918 -1.4226322 -0.51320685 -6.163076 2.4083861 -507.93918 0 681100 -507.93918 -507.93918 -0.96337523 0.040340745 -1.077604 -1.8528624 -507.93918 0 681200 -507.93918 -507.93918 0.081594406 0.24421 -0.040008073 0.040581286 -507.93918 0 681300 -507.93918 -507.93918 0.00039735164 -0.00086042749 -0.00074240715 0.0027948896 -507.93918 0 681400 -507.93918 -507.93918 5.8348452e-06 2.0793528e-05 6.3890461e-06 -9.6780388e-06 -507.93918 0 681500 -507.93918 -507.93918 5.5618776e-08 5.1659365e-08 5.8645506e-08 5.6551457e-08 -507.93918 0 681578 -507.93918 -507.93918 -1.8153726e-08 3.0737458e-08 -4.5015638e-08 -4.0182999e-08 -507.93918 0 Loop time of 0.884125 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.936705355 -507.939180024 -507.939180024 Force two-norm initial, final = 0.757805 5.75339e-11 Force max component initial, final = 0.640645 3.55417e-11 Final line search alpha, max atom move = 1 3.55417e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72529 | 0.72529 | 0.72529 | 0.0 | 82.03 Neigh | 0.05858 | 0.05858 | 0.05858 | 0.0 | 6.63 Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 3.04 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.07237 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681578 -508.04593 -508.04593 -135.24579 266.74259 154.28881 -826.76876 -508.04593 0 681600 -508.04815 -508.04815 180.80861 -11.047609 332.80346 220.66998 -508.04815 0 681700 -508.04845 -508.04845 4.9751561 13.337968 5.0714519 -3.4839515 -508.04845 0 681800 -508.04845 -508.04845 -1.6716295 -0.51529093 0.081683338 -4.5812808 -508.04845 0 681900 -508.04845 -508.04845 -2.780916 -3.6217919 -2.6060952 -2.1148608 -508.04845 0 682000 -508.04845 -508.04845 0.025068242 -0.0056087521 -0.21444756 0.29526104 -508.04845 0 682100 -508.04845 -508.04845 0.044498736 -0.018113098 0.030685826 0.12092348 -508.04845 0 682200 -508.04845 -508.04845 0.0024698688 0.017869588 -0.0068917752 -0.0035682065 -508.04845 0 682300 -508.04845 -508.04845 -0.00019948827 -0.00037738183 2.0161441e-05 -0.00024124443 -508.04845 0 682400 -508.04845 -508.04845 -6.4735711e-08 -3.2331067e-07 1.8257575e-08 1.1084596e-07 -508.04845 0 682483 -508.04845 -508.04845 3.4746424e-09 1.8868229e-09 6.8713524e-09 1.6657519e-09 -508.04845 0 Loop time of 0.987659 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045932215 -508.048448789 -508.048448789 Force two-norm initial, final = 0.725813 5.87957e-12 Force max component initial, final = 0.652758 5.42412e-12 Final line search alpha, max atom move = 1 5.42412e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83466 | 0.83466 | 0.83466 | 0.0 | 84.51 Neigh | 0.041354 | 0.041354 | 0.041354 | 0.0 | 4.19 Comm | 0.028636 | 0.028636 | 0.028636 | 0.0 | 2.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.08195 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682483 -508.14104 -508.14104 -237.12551 7.0000116 152.97673 -871.35326 -508.14104 0 682500 -508.14343 -508.14343 32.400016 51.342765 32.109339 13.747942 -508.14343 0 682600 -508.14375 -508.14375 24.724539 42.39318 29.738125 2.042312 -508.14375 0 682700 -508.14378 -508.14378 4.2675933 -2.665244 0.45338011 15.014644 -508.14378 0 682800 -508.14378 -508.14378 3.2333556 4.7965033 4.9302342 -0.026670764 -508.14378 0 682900 -508.14378 -508.14378 0.061047217 0.020467934 0.071153329 0.091520387 -508.14378 0 683000 -508.14378 -508.14378 0.031884107 0.033137296 0.019271678 0.043243347 -508.14378 0 683100 -508.14378 -508.14378 0.0056334308 0.0077867569 0.0024588115 0.0066547239 -508.14378 0 683200 -508.14378 -508.14378 0.079537208 0.066234927 0.093696135 0.078680561 -508.14378 0 683300 -508.14378 -508.14378 -5.3902159e-06 -3.776465e-05 -2.8008907e-05 4.9602909e-05 -508.14378 0 683400 -508.14378 -508.14378 1.7573801e-09 4.7183278e-09 1.9905775e-09 -1.436765e-09 -508.14378 0 683401 -508.14378 -508.14378 -2.3066233e-08 -1.9084613e-08 -3.9868822e-08 -1.0245265e-08 -508.14378 0 Loop time of 1.06138 on 1 procs for 918 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 = -508.141037945 -508.14378363 -508.14378363 Force two-norm initial, final = 0.728683 3.7086e-11 Force max component initial, final = 0.687842 3.14634e-11 Final line search alpha, max atom move = 1 3.14634e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82048 | 0.82048 | 0.82048 | 0.0 | 77.30 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 11.90 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 3.21 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.07935 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 256 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683401 -508.2216 -508.2216 -311.655 -273.98272 155.44194 -816.42423 -508.2216 0 683500 -508.22388 -508.22388 -4.9653683 -39.043231 2.3795076 21.767619 -508.22388 0 683600 -508.22393 -508.22393 -2.4039854 -0.30230651 -3.8233994 -3.0862504 -508.22393 0 683700 -508.22393 -508.22393 0.24129758 0.52984009 -2.6690345 2.8630871 -508.22393 0 683800 -508.22393 -508.22393 0.22649429 -0.45104184 0.47037118 0.66015352 -508.22393 0 683900 -508.22393 -508.22393 5.0730651e-05 -0.00030952243 0.00098255143 -0.00052083705 -508.22393 0 684000 -508.22393 -508.22393 -0.00022770899 -0.0002021176 -0.00023739136 -0.000243618 -508.22393 0 684100 -508.22393 -508.22393 9.1716976e-07 7.1530599e-07 -8.9700159e-08 2.1259034e-06 -508.22393 0 684200 -508.22393 -508.22393 -3.5714217e-09 -2.6116575e-08 -3.4527614e-08 4.9929924e-08 -508.22393 0 684300 -508.22393 -508.22393 -8.1074707e-10 -2.3109797e-09 -5.8350174e-10 4.6224029e-10 -508.22393 0 684395 -508.22393 -508.22393 1.7060656e-09 5.4233523e-10 1.9579729e-09 2.6178887e-09 -508.22393 0 Loop time of 1.06754 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221599805 -508.223926912 -508.223926912 Force two-norm initial, final = 0.716278 2.97714e-12 Force max component initial, final = 0.644335 2.06614e-12 Final line search alpha, max atom move = 1 2.06614e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9003 | 0.9003 | 0.9003 | 0.0 | 84.33 Neigh | 0.048118 | 0.048118 | 0.048118 | 0.0 | 4.51 Comm | 0.031004 | 0.031004 | 0.031004 | 0.0 | 2.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.09 Other | | 0.08697 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684395 -508.28336 -508.28336 -265.09873 -471.64265 222.21749 -545.87102 -508.28336 0 684400 -508.28403 -508.28403 -193.0882 -82.969354 -37.338559 -458.95667 -508.28403 0 684500 -508.28435 -508.28435 7.2569546 9.2813671 8.9119515 3.5775453 -508.28435 0 684600 -508.28435 -508.28435 -1.9643144 -2.6132651 -3.889615 0.60993675 -508.28435 0 684700 -508.28435 -508.28435 -0.63078457 1.1499063 0.49146846 -3.5337285 -508.28435 0 684800 -508.28435 -508.28435 0.0116736 0.018200121 0.0079235628 0.0088971152 -508.28435 0 684900 -508.28435 -508.28435 -7.991062e-06 -9.8311862e-05 -7.6898041e-05 0.00015123672 -508.28435 0 685000 -508.28435 -508.28435 8.5202755e-07 3.1081632e-06 2.7541235e-06 -3.306204e-06 -508.28435 0 685100 -508.28435 -508.28435 -5.5129337e-08 -7.4456382e-08 -6.2168574e-08 -2.8763056e-08 -508.28435 0 685155 -508.28435 -508.28435 -4.1097187e-09 -5.4414187e-09 -6.9773443e-09 8.9607053e-11 -508.28435 0 Loop time of 0.785683 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283356303 -508.284354479 -508.284354479 Force two-norm initial, final = 0.608357 7.47559e-12 Force max component initial, final = 0.430702 5.50339e-12 Final line search alpha, max atom move = 1 5.50339e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68351 | 0.68351 | 0.68351 | 0.0 | 87.00 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 1.89 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 2.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.06466 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685155 -508.31913 -508.31913 -128.15684 -558.35071 318.03018 -144.15 -508.31913 0 685200 -508.31929 -508.31929 -3.6857988 -19.646557 2.9588239 5.6303365 -508.31929 0 685300 -508.3193 -508.3193 3.8610914 0.89911301 5.1068331 5.5773279 -508.3193 0 685400 -508.3193 -508.3193 -1.1794353 -4.2863821 -2.1220126 2.8700889 -508.3193 0 685500 -508.3193 -508.3193 -0.92511215 -1.3123041 -1.2931556 -0.16987682 -508.3193 0 685600 -508.3193 -508.3193 -0.0013442653 -0.0038907498 -0.0017979054 0.0016558593 -508.3193 0 685700 -508.3193 -508.3193 -8.8624031e-06 -2.573217e-05 -1.0341683e-05 9.4866437e-06 -508.3193 0 685800 -508.3193 -508.3193 1.75851e-09 -4.3098778e-07 2.4784674e-07 1.8841657e-07 -508.3193 0 685900 -508.3193 -508.3193 -4.956568e-08 -5.270501e-08 -5.0489254e-08 -4.5502774e-08 -508.3193 0 686000 -508.3193 -508.3193 -6.5194903e-10 2.3858418e-09 -5.587332e-08 5.1531631e-08 -508.3193 0 686100 -508.3193 -508.3193 -1.5047829e-09 8.0653578e-10 -5.5156738e-09 1.9478935e-10 -508.3193 0 686137 -508.3193 -508.3193 -4.831427e-09 -6.2246801e-09 -8.4919352e-09 2.223343e-10 -508.3193 0 Loop time of 1.01681 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.319132415 -508.31929762 -508.31929762 Force two-norm initial, final = 0.520762 1.02556e-11 Force max component initial, final = 0.440469 6.69723e-12 Final line search alpha, max atom move = 1 6.69723e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88974 | 0.88974 | 0.88974 | 0.0 | 87.50 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 1.29 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 2.74 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.09 Other | | 0.08505 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 686137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686137 -508.32617 -508.32617 10.592624 -550.77895 382.72058 199.83625 -508.32617 0 686200 -508.32643 -508.32643 6.457209 13.288488 -13.589016 19.672155 -508.32643 0 686300 -508.32643 -508.32643 0.28417222 0.19848349 1.0013053 -0.34727212 -508.32643 0 686400 -508.32643 -508.32643 -0.33015973 0.24311091 -0.32524851 -0.90834158 -508.32643 0 686500 -508.32643 -508.32643 2.6261191 3.3147665 3.4176714 1.1459193 -508.32643 0 686600 -508.32643 -508.32643 -0.035751684 0.021071688 -0.06307693 -0.065249811 -508.32643 0 686700 -508.32643 -508.32643 -0.022563448 -0.081000736 0.0079333249 0.0053770661 -508.32643 0 686798 -508.32643 -508.32643 -0.0009691224 0.0036325502 0.0050504561 -0.011590373 -508.32643 0 Loop time of 0.691655 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.326168638 -508.326430749 -508.326430749 Force two-norm initial, final = 0.555286 1.16798e-05 Force max component initial, final = 0.434463 9.14209e-06 Final line search alpha, max atom move = 1 9.14209e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60516 | 0.60516 | 0.60516 | 0.0 | 87.50 Neigh | 0.0080845 | 0.0080845 | 0.0080845 | 0.0 | 1.17 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.74 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05868 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 686798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686798 -508.30567 -508.30567 91.28364 -524.61833 409.33328 389.13598 -508.30567 0 686800 -508.30579 -508.30579 31.530848 71.459986 37.642925 -14.510366 -508.30579 0 686900 -508.3062 -508.3062 -2.1541796 -0.77927918 -4.3713005 -1.3119591 -508.3062 0 687000 -508.3062 -508.3062 -0.89196055 -1.9498561 -0.1479614 -0.57806417 -508.3062 0 687100 -508.3062 -508.3062 -0.12452721 -0.02737388 -0.18165365 -0.16455411 -508.3062 0 687200 -508.3062 -508.3062 -0.00026320101 -0.013880485 -0.0010957441 0.014186626 -508.3062 0 687300 -508.3062 -508.3062 -2.2333571e-06 3.7339061e-05 5.6059427e-05 -0.00010009856 -508.3062 0 687400 -508.3062 -508.3062 -2.886082e-08 -1.9938769e-07 4.2905076e-08 6.9900158e-08 -508.3062 0 687500 -508.3062 -508.3062 -1.2932153e-08 -8.1200904e-09 -2.0640407e-08 -1.0035963e-08 -508.3062 0 687537 -508.3062 -508.3062 -1.0861029e-08 -4.5971865e-09 -3.4099363e-09 -2.4575965e-08 -508.3062 0 Loop time of 0.789897 on 1 procs for 739 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 = -508.305668519 -508.306198712 -508.306198712 Force two-norm initial, final = 0.615477 2.06626e-11 Force max component initial, final = 0.413831 1.93847e-11 Final line search alpha, max atom move = 1 1.93847e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68907 | 0.68907 | 0.68907 | 0.0 | 87.24 Neigh | 0.0097823 | 0.0097823 | 0.0097823 | 0.0 | 1.24 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 2.81 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.06793 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687537 -508.25903 -508.25903 106.88978 -520.61486 406.26152 435.02267 -508.25903 0 687600 -508.2596 -508.2596 -1.3034939 -1.4822823 0.75714657 -3.185346 -508.2596 0 687700 -508.2596 -508.2596 0.5815012 0.48117334 0.52274053 0.74058973 -508.2596 0 687800 -508.2596 -508.2596 0.29107659 -0.13811786 -0.20392972 1.2152773 -508.2596 0 687900 -508.2596 -508.2596 -0.032528567 0.039744194 -0.097810034 -0.039519863 -508.2596 0 688000 -508.2596 -508.2596 3.7925518e-06 6.2399093e-05 -0.00022947704 0.00017845561 -508.2596 0 688100 -508.2596 -508.2596 2.0642222e-08 1.6689086e-08 2.2476697e-08 2.2760884e-08 -508.2596 0 688185 -508.2596 -508.2596 -9.6739456e-09 -8.7772531e-09 -1.1031261e-09 -1.9141458e-08 -508.2596 0 Loop time of 0.661769 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259033196 -508.259596937 -508.259596937 Force two-norm initial, final = 0.631482 1.72183e-11 Force max component initial, final = 0.410695 1.50989e-11 Final line search alpha, max atom move = 1 1.50989e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 87.00 Neigh | 0.012303 | 0.012303 | 0.012303 | 0.0 | 1.86 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 2.75 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05476 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688185 -508.18882 -508.18882 115.36433 -493.25155 383.44086 455.90369 -508.18882 0 688200 -508.18933 -508.18933 -16.23203 21.320374 -134.7167 64.700235 -508.18933 0 688300 -508.18941 -508.18941 -0.07171685 0.034402939 0.28734911 -0.5369026 -508.18941 0 688400 -508.18941 -508.18941 -0.0039367699 0.0045366613 0.0027041427 -0.019051114 -508.18941 0 688500 -508.18941 -508.18941 0.00047847779 -0.00013419768 0.0010642724 0.00050535862 -508.18941 0 688600 -508.18941 -508.18941 -5.2615065e-06 -2.1370992e-06 -8.9516199e-06 -4.6958003e-06 -508.18941 0 688700 -508.18941 -508.18941 -2.8842981e-09 -6.1808959e-09 -5.4411364e-10 -1.9278846e-09 -508.18941 0 688733 -508.18941 -508.18941 4.9648505e-09 1.5509906e-09 1.5332535e-08 -1.9889742e-09 -508.18941 0 Loop time of 0.591597 on 1 procs for 548 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.188823382 -508.189409944 -508.189409944 Force two-norm initial, final = 0.61834 1.36043e-11 Force max component initial, final = 0.389132 1.20946e-11 Final line search alpha, max atom move = 1 1.20946e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50666 | 0.50666 | 0.50666 | 0.0 | 85.64 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 3.04 Comm | 0.016853 | 0.016853 | 0.016853 | 0.0 | 2.85 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.04943 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688733 -508.10315 -508.10315 197.86915 -342.56226 350.95839 585.21131 -508.10315 0 688800 -508.10416 -508.10416 -38.348135 -70.823598 -21.966449 -22.254357 -508.10416 0 688900 -508.10417 -508.10417 -0.95001237 -3.1931193 -2.2555796 2.5986618 -508.10417 0 689000 -508.10417 -508.10417 -0.058376072 -2.7510877 -1.0411344 3.6170939 -508.10417 0 689100 -508.10417 -508.10417 -0.31582997 -0.31808481 -0.29114878 -0.33825632 -508.10417 0 689200 -508.10417 -508.10417 -0.00015666356 0.00020780544 -0.0039551967 0.0032774006 -508.10417 0 689300 -508.10417 -508.10417 6.0914623e-05 4.1800518e-05 7.9294076e-05 6.1649275e-05 -508.10417 0 689400 -508.10417 -508.10417 8.4539865e-08 1.177855e-07 8.6836967e-08 4.8997131e-08 -508.10417 0 689500 -508.10417 -508.10417 1.0150363e-07 1.2104579e-07 1.3026386e-07 5.3201251e-08 -508.10417 0 689600 -508.10417 -508.10417 -2.3265118e-09 -8.8948283e-10 -2.6211748e-09 -3.4688779e-09 -508.10417 0 689635 -508.10417 -508.10417 -1.0075349e-08 -7.3207108e-09 -8.065269e-09 -1.4840067e-08 -508.10417 0 Loop time of 0.943433 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.103145668 -508.104166925 -508.104166925 Force two-norm initial, final = 0.617944 1.45986e-11 Force max component initial, final = 0.461711 1.17078e-11 Final line search alpha, max atom move = 1 1.17078e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81085 | 0.81085 | 0.81085 | 0.0 | 85.95 Neigh | 0.027139 | 0.027139 | 0.027139 | 0.0 | 2.88 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 2.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.09 Other | | 0.07782 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689635 -508.01774 -508.01774 327.67866 -88.937888 309.59404 762.37984 -508.01774 0 689700 -508.01959 -508.01959 1.3357366 -7.2092362 -0.25444429 11.47089 -508.01959 0 689800 -508.01963 -508.01963 -1.1735642 15.96863 -16.171897 -3.3174259 -508.01963 0 689900 -508.01963 -508.01963 0.012523132 -2.7544966 0.60520675 2.1868592 -508.01963 0 690000 -508.01963 -508.01963 0.46495538 0.097504115 0.59348474 0.7038773 -508.01963 0 690100 -508.01963 -508.01963 0.083389808 0.14307136 0.068185801 0.038912264 -508.01963 0 690200 -508.01963 -508.01963 0.0017410839 0.0056522015 0.00030797874 -0.00073692848 -508.01963 0 690300 -508.01963 -508.01963 2.4966342e-05 -8.9479155e-05 7.5728431e-06 0.00015680534 -508.01963 0 690400 -508.01963 -508.01963 6.9208198e-07 7.112423e-07 6.7579287e-07 6.8921077e-07 -508.01963 0 690500 -508.01963 -508.01963 1.0443661e-08 5.2713922e-09 2.2474775e-09 2.3812112e-08 -508.01963 0 690562 -508.01963 -508.01963 -1.6377734e-09 1.9685825e-09 -9.0226942e-10 -5.9796334e-09 -508.01963 0 Loop time of 1.00706 on 1 procs for 927 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.017738506 -508.019629294 -508.019629294 Force two-norm initial, final = 0.679708 5.43255e-12 Force max component initial, final = 0.60157 4.71838e-12 Final line search alpha, max atom move = 1 4.71838e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84759 | 0.84759 | 0.84759 | 0.0 | 84.16 Neigh | 0.047214 | 0.047214 | 0.047214 | 0.0 | 4.69 Comm | 0.02927 | 0.02927 | 0.02927 | 0.0 | 2.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.08192 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690562 -507.94658 -507.94658 310.42648 -2.4777822 246.3869 687.37032 -507.94658 0 690600 -507.94807 -507.94807 -42.441972 34.673574 -80.481716 -81.517774 -507.94807 0 690700 -507.94816 -507.94816 8.5376825 11.552184 5.510351 8.5505125 -507.94816 0 690800 -507.94817 -507.94817 0.31788784 -0.096071301 0.047756343 1.0019785 -507.94817 0 690900 -507.94817 -507.94817 -0.30719225 -0.28851791 -0.20411395 -0.42894488 -507.94817 0 690953 -507.94817 -507.94817 0.0065704051 0.0099615438 0.022520496 -0.012770824 -507.94817 0 Loop time of 0.409782 on 1 procs for 391 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 = -507.94657604 -507.948165712 -507.948165712 Force two-norm initial, final = 0.601027 2.41851e-05 Force max component initial, final = 0.542511 1.77781e-05 Final line search alpha, max atom move = 1 1.77781e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 83.44 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 5.63 Comm | 0.011972 | 0.011972 | 0.011972 | 0.0 | 2.92 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.09 Other | | 0.03238 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690953 -507.89303 -507.89303 232.35996 22.120686 176.09941 498.85977 -507.89303 0 691000 -507.89384 -507.89384 27.081096 -3.2433248 59.453679 25.032934 -507.89384 0 691100 -507.89387 -507.89387 4.3862154 3.0975366 6.6280863 3.4330232 -507.89387 0 691200 -507.89387 -507.89387 0.11165003 0.13177156 0.1568225 0.046356038 -507.89387 0 691300 -507.89387 -507.89387 -0.0070335637 -0.039057442 0.16313718 -0.14518042 -507.89387 0 691400 -507.89387 -507.89387 -0.0064103557 -0.015026179 0.0029767995 -0.0071816871 -507.89387 0 691500 -507.89387 -507.89387 -5.4379685e-06 -1.6999506e-05 -9.6656096e-06 1.035121e-05 -507.89387 0 691600 -507.89387 -507.89387 6.1337365e-08 -9.3497626e-08 -1.5404352e-07 4.3155324e-07 -507.89387 0 691700 -507.89387 -507.89387 -3.2726965e-08 -8.4416423e-08 -2.1356264e-10 -1.3550909e-08 -507.89387 0 691789 -507.89387 -507.89387 1.0438615e-09 1.2003174e-09 -5.3356717e-10 2.4648341e-09 -507.89387 0 Loop time of 0.875871 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.893027113 -507.893871077 -507.893871077 Force two-norm initial, final = 0.435176 2.85123e-12 Force max component initial, final = 0.393821 1.9459e-12 Final line search alpha, max atom move = 1 1.9459e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75749 | 0.75749 | 0.75749 | 0.0 | 86.48 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 2.24 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 2.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.10 Other | | 0.07321 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691789 -507.85785 -507.85785 115.40286 -14.442618 90.421005 270.2302 -507.85785 0 691800 -507.85804 -507.85804 12.885412 13.054296 13.226552 12.375389 -507.85804 0 691900 -507.8581 -507.8581 1.1182519 -0.84553306 2.5588722 1.6414164 -507.8581 0 692000 -507.8581 -507.8581 0.24356076 0.0064791899 0.34562519 0.37857791 -507.8581 0 692100 -507.8581 -507.8581 0.4066012 0.71786852 0.48665243 0.015282649 -507.8581 0 692200 -507.8581 -507.8581 0.021796921 0.1764889 -0.036690032 -0.074408108 -507.8581 0 692300 -507.8581 -507.8581 0.056384265 0.027017875 0.068980974 0.073153946 -507.8581 0 692400 -507.8581 -507.8581 0.00055237399 0.0026057049 -0.0013065851 0.00035800212 -507.8581 0 692500 -507.8581 -507.8581 0.00056812112 0.00056186694 0.00055748007 0.00058501635 -507.8581 0 692600 -507.8581 -507.8581 -2.5253082e-08 -7.4183012e-09 -3.2820365e-08 -3.552058e-08 -507.8581 0 692613 -507.8581 -507.8581 -5.1021031e-09 7.2458807e-09 -5.832808e-09 -1.6719382e-08 -507.8581 0 Loop time of 0.869784 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.857851882 -507.858095542 -507.858095542 Force two-norm initial, final = 0.233696 3.22352e-11 Force max component initial, final = 0.213371 1.32016e-11 Final line search alpha, max atom move = 1 1.32016e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75438 | 0.75438 | 0.75438 | 0.0 | 86.73 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 1.71 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.0751 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692613 -507.84079 -507.84079 -6.8122701 -49.323056 -7.4987577 36.385003 -507.84079 0 692700 -507.8408 -507.8408 1.0154413 2.2882641 1.7125912 -0.95453153 -507.8408 0 692800 -507.8408 -507.8408 -0.032632328 -0.010793787 -0.015490976 -0.071612221 -507.8408 0 692900 -507.8408 -507.8408 -0.044435024 0.0084307319 -0.11162336 -0.030112444 -507.8408 0 693000 -507.8408 -507.8408 -0.0012172976 -0.0011032764 -0.0013748227 -0.0011737937 -507.8408 0 693100 -507.8408 -507.8408 -2.3450825e-06 -1.4738422e-06 -1.4594095e-06 -4.1019958e-06 -507.8408 0 693120 -507.8408 -507.8408 -2.362703e-07 -9.9178476e-07 1.1804949e-06 -8.9752103e-07 -507.8408 0 Loop time of 0.522698 on 1 procs for 507 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 = -507.840786388 -507.840804525 -507.840804525 Force two-norm initial, final = 0.0517652 2.852e-09 Force max component initial, final = 0.038949 9.322e-10 Final line search alpha, max atom move = 1 9.322e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45498 | 0.45498 | 0.45498 | 0.0 | 87.04 Neigh | 0.0075243 | 0.0075243 | 0.0075243 | 0.0 | 1.44 Comm | 0.014803 | 0.014803 | 0.014803 | 0.0 | 2.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.04478 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693120 -507.84266 -507.84266 -121.32012 -76.698494 -103.07628 -184.1856 -507.84266 0 693200 -507.84288 -507.84288 -1.0709302 -1.0124267 -0.46380728 -1.7365566 -507.84288 0 693300 -507.84288 -507.84288 0.38161572 -0.94738287 0.50102441 1.5912056 -507.84288 0 693400 -507.84288 -507.84288 0.51910371 0.51451563 0.77340875 0.26938676 -507.84288 0 693500 -507.84288 -507.84288 0.36148015 0.79937365 0.93228983 -0.64722303 -507.84288 0 693600 -507.84288 -507.84288 -0.0074665958 0.0059110453 -0.017530367 -0.010780466 -507.84288 0 693700 -507.84288 -507.84288 0.00016396828 0.00028727459 0.00018593653 1.8693727e-05 -507.84288 0 693800 -507.84288 -507.84288 2.7314553e-06 -1.202852e-05 1.5072046e-06 1.8715681e-05 -507.84288 0 693900 -507.84288 -507.84288 1.2205999e-07 1.7313914e-07 2.3678753e-07 -4.3746709e-08 -507.84288 0 693956 -507.84288 -507.84288 2.9261994e-08 5.910978e-08 1.5394586e-08 1.3281616e-08 -507.84288 0 Loop time of 0.855869 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.842658213 -507.842883527 -507.842883527 Force two-norm initial, final = 0.189297 5.03122e-11 Force max component initial, final = 0.145446 4.66738e-11 Final line search alpha, max atom move = 1 4.66738e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74056 | 0.74056 | 0.74056 | 0.0 | 86.53 Neigh | 0.017453 | 0.017453 | 0.017453 | 0.0 | 2.04 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 2.84 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.10 Other | | 0.07255 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693956 -507.865 -507.865 -203.8024 -60.454774 -182.7979 -368.15453 -507.865 0 694000 -507.86572 -507.86572 -28.032907 13.743157 -51.915144 -45.926735 -507.86572 0 694100 -507.86577 -507.86577 1.5093606 1.8532062 6.0508141 -3.3759387 -507.86577 0 694200 -507.86577 -507.86577 0.33943855 0.50705592 -0.86301853 1.3742783 -507.86577 0 694300 -507.86577 -507.86577 -1.7463323 -1.5152498 -1.7581138 -1.9656332 -507.86577 0 694400 -507.86577 -507.86577 -0.028209548 -0.070167606 -0.031489372 0.017028335 -507.86577 0 694500 -507.86577 -507.86577 0.00015908946 -8.5116396e-05 0.00011372471 0.00044866007 -507.86577 0 694600 -507.86577 -507.86577 -3.1413038e-07 -8.6153026e-07 6.4159936e-07 -7.2246023e-07 -507.86577 0 694700 -507.86577 -507.86577 -1.8374756e-10 -5.2334876e-08 1.8507038e-07 -1.3328674e-07 -507.86577 0 694784 -507.86577 -507.86577 4.9965083e-09 -3.6226688e-09 -7.1828589e-11 1.8684022e-08 -507.86577 0 Loop time of 0.849887 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.865000557 -507.865772283 -507.865772283 Force two-norm initial, final = 0.349221 2.09177e-11 Force max component initial, final = 0.290689 1.47518e-11 Final line search alpha, max atom move = 1 1.47518e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7256 | 0.7256 | 0.7256 | 0.0 | 85.38 Neigh | 0.028272 | 0.028272 | 0.028272 | 0.0 | 3.33 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.07052 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694784 -507.90765 -507.90765 -247.70688 15.323542 -254.30923 -504.13494 -507.90765 0 694800 -507.90889 -507.90889 15.141 29.245275 21.117122 -4.9393977 -507.90889 0 694900 -507.90909 -507.90909 2.3959251 0.51358661 1.1820779 5.4921109 -507.90909 0 695000 -507.90909 -507.90909 1.6976153 2.4605559 1.7150051 0.91728496 -507.90909 0 695100 -507.90909 -507.90909 0.59675301 0.77963436 0.98584375 0.024780917 -507.90909 0 695200 -507.90909 -507.90909 0.33264139 0.093174304 0.65099779 0.25375207 -507.90909 0 695300 -507.90909 -507.90909 -0.00091220608 -0.08738276 0.072644379 0.012001763 -507.90909 0 695400 -507.90909 -507.90909 0.00065840748 -0.0013362811 0.0017048791 0.0016066244 -507.90909 0 695500 -507.90909 -507.90909 -1.7751779e-05 -4.3420772e-05 9.6442798e-06 -1.9478846e-05 -507.90909 0 695600 -507.90909 -507.90909 -3.5976086e-07 -1.0237691e-07 -8.8027441e-07 -9.6631274e-08 -507.90909 0 695664 -507.90909 -507.90909 3.3242288e-09 4.1451623e-09 4.0659219e-09 1.7616023e-09 -507.90909 0 Loop time of 0.88428 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.90765378 -507.909092371 -507.909092371 Force two-norm initial, final = 0.474857 6.84207e-12 Force max component initial, final = 0.397979 3.27151e-12 Final line search alpha, max atom move = 1 3.27151e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75967 | 0.75967 | 0.75967 | 0.0 | 85.91 Neigh | 0.024628 | 0.024628 | 0.024628 | 0.0 | 2.79 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 2.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.10 Other | | 0.0737 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695664 -507.96741 -507.96741 -220.09001 174.52656 -320.09096 -514.70563 -507.96741 0 695700 -507.96883 -507.96883 -10.98798 -15.733828 -12.316903 -4.9132096 -507.96883 0 695800 -507.96889 -507.96889 -0.32301285 -0.19216195 -0.67046688 -0.10640972 -507.96889 0 695900 -507.96889 -507.96889 -0.28997811 -0.2982248 -0.26050037 -0.31120916 -507.96889 0 696000 -507.96889 -507.96889 -0.004869905 0.019730467 -0.034674629 0.00033444727 -507.96889 0 696100 -507.96889 -507.96889 -0.00011465692 -0.00010074182 6.9721496e-05 -0.00031295044 -507.96889 0 696200 -507.96889 -507.96889 -7.326135e-10 5.5314464e-09 5.5607143e-09 -1.3290001e-08 -507.96889 0 696247 -507.96889 -507.96889 -1.151539e-08 -1.2887657e-08 -1.1278381e-08 -1.0380132e-08 -507.96889 0 Loop time of 0.621208 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.967405071 -507.9688916 -507.9688916 Force two-norm initial, final = 0.526656 2.33718e-11 Force max component initial, final = 0.406225 1.01684e-11 Final line search alpha, max atom move = 1 1.01684e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53642 | 0.53642 | 0.53642 | 0.0 | 86.35 Neigh | 0.013176 | 0.013176 | 0.013176 | 0.0 | 2.12 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.85 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.09 Other | | 0.05323 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696247 -508.03138 -508.03138 -52.498822 494.22458 -362.95094 -288.77011 -508.03138 0 696300 -508.03197 -508.03197 2.3009986 -4.1050255 -2.097495 13.105516 -508.03197 0 696400 -508.03199 -508.03199 1.7116598 4.2569563 -0.90502147 1.7830446 -508.03199 0 696500 -508.03199 -508.03199 0.033981753 -4.5410296 1.7862424 2.8567325 -508.03199 0 696600 -508.03199 -508.03199 -0.37817862 0.68935638 -1.3259613 -0.49793094 -508.03199 0 696700 -508.03199 -508.03199 -0.049508064 -0.3344397 -0.11925958 0.30517509 -508.03199 0 696702 -508.03199 -508.03199 0.02620523 0.086443526 -0.075558767 0.067730931 -508.03199 0 Loop time of 0.489352 on 1 procs for 455 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031377414 -508.031993525 -508.031993525 Force two-norm initial, final = 0.54653 0.000133018 Force max component initial, final = 0.389979 6.81894e-05 Final line search alpha, max atom move = 1 6.81894e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39899 | 0.39899 | 0.39899 | 0.0 | 81.54 Neigh | 0.036362 | 0.036362 | 0.036362 | 0.0 | 7.43 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 3.05 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.09 Other | | 0.03853 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696702 -508.08424 -508.08424 18.763546 645.91007 -393.9647 -195.65473 -508.08424 0 696800 -508.08461 -508.08461 1.9337986 9.8752555 -6.6353757 2.5615159 -508.08461 0 696900 -508.08461 -508.08461 -0.10682727 0.34941034 0.16032143 -0.83021358 -508.08461 0 697000 -508.08461 -508.08461 0.30434098 -0.06870655 0.79542483 0.18630467 -508.08461 0 697100 -508.08461 -508.08461 0.0029850705 -0.0014298372 0.0015740347 0.008811014 -508.08461 0 697200 -508.08461 -508.08461 7.6960219e-06 -7.9695223e-05 -0.00010658786 0.00020937114 -508.08461 0 697300 -508.08461 -508.08461 -6.4772604e-08 -2.0866138e-07 1.1975286e-07 -1.0540929e-07 -508.08461 0 697400 -508.08461 -508.08461 -6.2544847e-09 -3.9476878e-09 -1.0421131e-08 -4.3946352e-09 -508.08461 0 697423 -508.08461 -508.08461 -3.0398643e-09 5.8801781e-10 -6.3251874e-09 -3.3824232e-09 -508.08461 0 Loop time of 0.752532 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.084236655 -508.084608428 -508.084608428 Force two-norm initial, final = 0.621423 6.45902e-12 Force max component initial, final = 0.509636 4.99174e-12 Final line search alpha, max atom move = 1 4.99174e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64953 | 0.64953 | 0.64953 | 0.0 | 86.31 Neigh | 0.017378 | 0.017378 | 0.017378 | 0.0 | 2.31 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.10 Other | | 0.06334 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697423 -508.11979 -508.11979 -4.6914977 640.93601 -408.99148 -246.01902 -508.11979 0 697500 -508.1202 -508.1202 2.6591043 -13.114336 -4.6156983 25.707347 -508.1202 0 697600 -508.12022 -508.12022 11.08415 10.726002 10.028659 12.49779 -508.12022 0 697700 -508.12022 -508.12022 -3.1733385 -2.8337302 -2.3555446 -4.3307407 -508.12022 0 697800 -508.12022 -508.12022 1.1074558 1.228165 0.97784128 1.116361 -508.12022 0 697900 -508.12022 -508.12022 -0.12192113 -0.16541003 -0.10754599 -0.092807375 -508.12022 0 698000 -508.12022 -508.12022 0.0057286765 0.0035788083 0.0048276412 0.0087795799 -508.12022 0 698100 -508.12022 -508.12022 -0.00030180567 0.0061122709 -0.003475034 -0.0035426539 -508.12022 0 698200 -508.12022 -508.12022 -3.9667795e-07 -1.4909612e-06 -1.4804929e-06 1.7814202e-06 -508.12022 0 698300 -508.12022 -508.12022 -9.8615756e-08 5.480758e-08 -5.0715132e-07 1.5649648e-07 -508.12022 0 698362 -508.12022 -508.12022 -1.2376787e-08 -1.267928e-08 -1.3046023e-08 -1.1405058e-08 -508.12022 0 Loop time of 1.05417 on 1 procs for 939 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 = -508.119785729 -508.120220445 -508.120220445 Force two-norm initial, final = 0.635241 1.7471e-11 Force max component initial, final = 0.505703 1.02953e-11 Final line search alpha, max atom move = 1 1.02953e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83161 | 0.83161 | 0.83161 | 0.0 | 78.89 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 9.96 Comm | 0.033542 | 0.033542 | 0.033542 | 0.0 | 3.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.09 Other | | 0.08286 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 221 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 : 698362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698362 -508.1364 -508.1364 -29.159457 589.91045 -402.19406 -275.19475 -508.1364 0 698400 -508.13683 -508.13683 10.06746 12.778884 13.672589 3.7509081 -508.13683 0 698500 -508.13686 -508.13686 -2.2817808 -0.078411678 2.4677617 -9.2346924 -508.13686 0 698600 -508.13686 -508.13686 -1.806492 -2.7906641 -3.5287594 0.89994745 -508.13686 0 698700 -508.13686 -508.13686 0.52168814 -0.18163512 -0.075663164 1.8223627 -508.13686 0 698800 -508.13686 -508.13686 0.0024230821 0.0043129719 0.015961654 -0.01300538 -508.13686 0 698900 -508.13686 -508.13686 9.9895722e-05 -1.3876917e-05 -2.9546667e-05 0.00034311075 -508.13686 0 699000 -508.13686 -508.13686 -1.5328293e-05 -1.6508461e-05 -9.5835552e-06 -1.9892861e-05 -508.13686 0 699100 -508.13686 -508.13686 4.0553704e-07 1.2877179e-06 1.4223711e-06 -1.4934779e-06 -508.13686 0 699162 -508.13686 -508.13686 -4.3365526e-09 5.2201988e-09 -8.2112649e-09 -1.0018592e-08 -508.13686 0 Loop time of 0.877323 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.136402127 -508.136858777 -508.136858777 Force two-norm initial, final = 0.6083 1.41361e-11 Force max component initial, final = 0.465424 7.90505e-12 Final line search alpha, max atom move = 1 7.90505e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71982 | 0.71982 | 0.71982 | 0.0 | 82.05 Neigh | 0.057802 | 0.057802 | 0.057802 | 0.0 | 6.59 Comm | 0.026465 | 0.026465 | 0.026465 | 0.0 | 3.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.09 Other | | 0.07224 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 128 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 : 699162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699162 -508.13331 -508.13331 -2.3105566 542.10011 -371.79774 -177.23403 -508.13331 0 699200 -508.13353 -508.13353 -5.6171048 -1.6724639 -8.3146942 -6.8641564 -508.13353 0 699300 -508.13354 -508.13354 -0.087508044 -0.37221808 0.056515112 0.053178838 -508.13354 0 699400 -508.13354 -508.13354 0.061692396 -0.1123969 0.42208681 -0.12461272 -508.13354 0 699500 -508.13354 -508.13354 0.3276863 -0.27602079 0.29854981 0.96052988 -508.13354 0 699600 -508.13354 -508.13354 -0.0012637377 -0.0012975283 -0.0012661972 -0.0012274877 -508.13354 0 699700 -508.13354 -508.13354 -9.1252171e-07 -1.6386008e-06 2.3808277e-06 -3.4797921e-06 -508.13354 0 699800 -508.13354 -508.13354 1.4355681e-07 7.7467566e-08 4.0063672e-07 -4.7433842e-08 -508.13354 0 699900 -508.13354 -508.13354 -4.1700877e-09 -7.2754676e-09 8.3714997e-09 -1.3606295e-08 -508.13354 0 699978 -508.13354 -508.13354 -2.7368964e-10 5.3732918e-09 1.7664685e-11 -6.2120255e-09 -508.13354 0 Loop time of 0.828015 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.133314144 -508.133536779 -508.133536779 Force two-norm initial, final = 0.538768 6.66722e-12 Force max component initial, final = 0.427675 4.90113e-12 Final line search alpha, max atom move = 1 4.90113e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7226 | 0.7226 | 0.7226 | 0.0 | 87.27 Neigh | 0.010844 | 0.010844 | 0.010844 | 0.0 | 1.31 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 2.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.10 Other | | 0.07046 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699978 -508.10926 -508.10926 67.186211 466.00265 -315.26429 50.820273 -508.10926 0 700000 -508.10939 -508.10939 -14.950372 -25.524957 6.0399021 -25.366061 -508.10939 0 700100 -508.1094 -508.1094 4.708111 6.0894988 3.5714025 4.4634318 -508.1094 0 700200 -508.1094 -508.1094 -0.87579993 -1.2133433 -0.74551825 -0.66853829 -508.1094 0 700300 -508.1094 -508.1094 -0.036668966 -0.050745026 -0.030535597 -0.028726276 -508.1094 0 700400 -508.1094 -508.1094 1.5547161e-05 1.461381e-05 1.9250577e-05 1.2777096e-05 -508.1094 0 700500 -508.1094 -508.1094 7.9489411e-08 1.9686063e-08 1.4980991e-07 6.8972256e-08 -508.1094 0 700600 -508.1094 -508.1094 -2.5240563e-09 8.3534485e-09 1.925059e-08 -3.5176208e-08 -508.1094 0 700700 -508.1094 -508.1094 -1.7411443e-08 -2.2758639e-08 -5.0332432e-08 2.0856743e-08 -508.1094 0 700726 -508.1094 -508.1094 -4.7148212e-09 5.8099363e-09 -4.29884e-09 -1.565556e-08 -508.1094 0 Loop time of 0.765888 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.10926243 -508.109400107 -508.109400107 Force two-norm initial, final = 0.447518 1.40851e-11 Force max component initial, final = 0.367627 1.23511e-11 Final line search alpha, max atom move = 1 1.23511e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67679 | 0.67679 | 0.67679 | 0.0 | 88.37 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.11 Comm | 0.020951 | 0.020951 | 0.020951 | 0.0 | 2.74 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.06636 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 700726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700726 -508.06484 -508.06484 145.61443 318.56268 -234.17333 352.45393 -508.06484 0 700800 -508.06576 -508.06576 9.8534778 22.029714 9.0859008 -1.5551813 -508.06576 0 700900 -508.06578 -508.06578 -1.6176778 -3.3530189 -0.76852497 -0.73148964 -508.06578 0 701000 -508.06578 -508.06578 -0.80957455 -0.1712877 -1.1132364 -1.1441996 -508.06578 0 701100 -508.06578 -508.06578 -1.6108389 -2.4326587 -0.96415269 -1.4357053 -508.06578 0 701200 -508.06578 -508.06578 0.028711437 0.022980537 0.027735262 0.035418512 -508.06578 0 701300 -508.06578 -508.06578 0.00011385304 -5.2610326e-05 0.00040387008 -9.7006265e-06 -508.06578 0 701400 -508.06578 -508.06578 9.2374371e-07 6.278554e-07 4.4475736e-06 -2.3041979e-06 -508.06578 0 701424 -508.06578 -508.06578 1.5313887e-05 5.5935143e-06 4.4111989e-05 -3.7638407e-06 -508.06578 0 Loop time of 0.731888 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.064839663 -508.065777614 -508.065777614 Force two-norm initial, final = 0.43659 3.54472e-08 Force max component initial, final = 0.278064 3.48118e-08 Final line search alpha, max atom move = 1 3.48118e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62127 | 0.62127 | 0.62127 | 0.0 | 84.89 Neigh | 0.027518 | 0.027518 | 0.027518 | 0.0 | 3.76 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06092 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701424 -508.00418 -508.00418 182.52252 119.73599 -173.37193 601.20349 -508.00418 0 701500 -508.0063 -508.0063 5.201679 -11.309101 -12.610876 39.525014 -508.0063 0 701600 -508.00632 -508.00632 0.41314022 -1.2296033 5.3653778 -2.8963538 -508.00632 0 701700 -508.00632 -508.00632 0.093441975 0.10784696 0.07162656 0.1008524 -508.00632 0 701800 -508.00632 -508.00632 0.00052379481 -0.0020423696 -0.00076021123 0.0043739653 -508.00632 0 701900 -508.00632 -508.00632 0.0001610446 0.00010106227 0.00015803267 0.00022403885 -508.00632 0 702000 -508.00632 -508.00632 -4.3559661e-08 -7.1241642e-08 -9.8875464e-09 -4.9549796e-08 -508.00632 0 702100 -508.00632 -508.00632 -1.9201087e-08 -5.4196498e-09 -2.1989172e-08 -3.0194441e-08 -508.00632 0 702200 -508.00632 -508.00632 9.8226909e-09 -1.7874522e-08 2.1242767e-08 2.6099829e-08 -508.00632 0 702248 -508.00632 -508.00632 -3.6358422e-09 -7.8191533e-09 3.1790053e-09 -6.2673785e-09 -508.00632 0 Loop time of 0.865731 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004182553 -508.006320291 -508.006320291 Force two-norm initial, final = 0.537714 8.50533e-12 Force max component initial, final = 0.474395 6.17136e-12 Final line search alpha, max atom move = 1 6.17136e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7341 | 0.7341 | 0.7341 | 0.0 | 84.80 Neigh | 0.03063 | 0.03063 | 0.03063 | 0.0 | 3.54 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.09 Other | | 0.07444 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702248 -507.93043 -507.93043 140.30449 -110.86698 -168.10489 699.88536 -507.93043 0 702300 -507.93284 -507.93284 -0.2512705 5.391936 18.568243 -24.71399 -507.93284 0 702400 -507.93294 -507.93294 1.2947334 3.1745147 -1.6185977 2.3282833 -507.93294 0 702500 -507.93294 -507.93294 0.07610714 -0.00072920882 -0.045196164 0.27424679 -507.93294 0 702600 -507.93294 -507.93294 0.54553093 0.47668546 0.79790712 0.36200022 -507.93294 0 702700 -507.93294 -507.93294 -0.00011944327 -0.00072128668 -0.0014571047 0.0018200615 -507.93294 0 702800 -507.93294 -507.93294 -2.7109743e-07 -4.9877605e-06 -2.4869426e-06 6.6614108e-06 -507.93294 0 702900 -507.93294 -507.93294 -9.84217e-09 1.1131336e-08 -2.9671157e-08 -1.0986688e-08 -507.93294 0 702925 -507.93294 -507.93294 8.8443656e-09 3.529736e-08 -1.2575868e-08 3.8116056e-09 -507.93294 0 Loop time of 0.725804 on 1 procs for 677 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.930429152 -507.932936243 -507.932936243 Force two-norm initial, final = 0.611879 5.03921e-11 Force max component initial, final = 0.552397 2.78676e-11 Final line search alpha, max atom move = 1 2.78676e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60618 | 0.60618 | 0.60618 | 0.0 | 83.52 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 5.03 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 2.99 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.09 Other | | 0.06066 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702925 -507.84296 -507.84296 85.337479 -298.00257 -161.38091 715.39592 -507.84296 0 703000 -507.84528 -507.84528 -12.381009 -5.9085424 -19.646852 -11.587634 -507.84528 0 703100 -507.84531 -507.84531 -0.021706518 -0.031976105 0.15074192 -0.18388537 -507.84531 0 703200 -507.84531 -507.84531 0.45046478 0.86806506 0.21361043 0.26971884 -507.84531 0 703300 -507.84531 -507.84531 -0.16002348 -0.1600917 -0.22945192 -0.090526819 -507.84531 0 703400 -507.84531 -507.84531 0.00014750482 0.00033437497 -1.6213713e-05 0.0001243532 -507.84531 0 703500 -507.84531 -507.84531 5.6008392e-08 3.7512462e-08 2.8596508e-08 1.019162e-07 -507.84531 0 703541 -507.84531 -507.84531 -6.2551099e-09 4.7592468e-09 -6.3102523e-09 -1.7214324e-08 -507.84531 0 Loop time of 0.64087 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.84295529 -507.845314497 -507.845314497 Force two-norm initial, final = 0.65813 1.97345e-11 Force max component initial, final = 0.564763 1.35877e-11 Final line search alpha, max atom move = 1 1.35877e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54686 | 0.54686 | 0.54686 | 0.0 | 85.33 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 2.80 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.05589 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703541 -507.74206 -507.74206 63.89438 -412.5002 -134.92727 739.11061 -507.74206 0 703600 -507.74444 -507.74444 1.1534807 -5.7854103 -0.32514941 9.5710019 -507.74444 0 703700 -507.74449 -507.74449 -1.2290808 -1.3141461 -4.8325073 2.4594111 -507.74449 0 703800 -507.74449 -507.74449 -1.9803303 -3.5098554 -1.957499 -0.47363659 -507.74449 0 703900 -507.74449 -507.74449 0.027992767 0.16746289 -0.049257462 -0.034227122 -507.74449 0 704000 -507.74449 -507.74449 0.032317718 0.050186574 -0.26159488 0.30836146 -507.74449 0 704100 -507.74449 -507.74449 -0.1991696 -0.1948338 -0.1610303 -0.2416447 -507.74449 0 704200 -507.74449 -507.74449 -0.037797598 -0.051021145 -0.037294608 -0.025077041 -507.74449 0 704300 -507.74449 -507.74449 1.6427062e-05 9.3426356e-06 2.5471518e-05 1.4467032e-05 -507.74449 0 704400 -507.74449 -507.74449 -1.112234e-07 6.0442083e-09 -1.655691e-07 -1.7414532e-07 -507.74449 0 704500 -507.74449 -507.74449 5.5298357e-08 2.3417289e-08 7.3057586e-08 6.9420196e-08 -507.74449 0 704538 -507.74449 -507.74449 3.7963126e-09 4.6030768e-09 1.3185822e-10 6.6540029e-09 -507.74449 0 Loop time of 1.03947 on 1 procs for 997 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.742056594 -507.744488506 -507.744488506 Force two-norm initial, final = 0.70833 6.98833e-12 Force max component initial, final = 0.583586 5.25306e-12 Final line search alpha, max atom move = 1 5.25306e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87628 | 0.87628 | 0.87628 | 0.0 | 84.30 Neigh | 0.041059 | 0.041059 | 0.041059 | 0.0 | 3.95 Comm | 0.031138 | 0.031138 | 0.031138 | 0.0 | 3.00 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.10 Other | | 0.0898 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704538 -507.63281 -507.63281 88.69094 -472.36625 -101.65715 840.09622 -507.63281 0 704600 -507.63606 -507.63606 13.754933 16.237889 13.866347 11.160562 -507.63606 0 704700 -507.63613 -507.63613 0.058282952 0.49430881 -0.32822522 0.0087652639 -507.63613 0 704800 -507.63613 -507.63613 -0.36791547 -0.50491536 -0.21259563 -0.38623541 -507.63613 0 704900 -507.63613 -507.63613 6.0157575e-05 -0.0060416458 0.0060743431 0.00014777545 -507.63613 0 705000 -507.63613 -507.63613 8.7949037e-08 -1.0236962e-06 -2.6299464e-07 1.5505379e-06 -507.63613 0 705100 -507.63613 -507.63613 5.7500974e-09 -2.032339e-08 1.1282872e-08 2.629081e-08 -507.63613 0 705197 -507.63613 -507.63613 -1.471892e-09 2.7326125e-09 -1.6276149e-09 -5.5206737e-09 -507.63613 0 Loop time of 0.710935 on 1 procs for 659 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 = -507.632808128 -507.636130854 -507.636130854 Force two-norm initial, final = 0.801698 5.40415e-12 Force max component initial, final = 0.663436 4.3592e-12 Final line search alpha, max atom move = 1 4.3592e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59361 | 0.59361 | 0.59361 | 0.0 | 83.50 Neigh | 0.032932 | 0.032932 | 0.032932 | 0.0 | 4.63 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 3.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.10 Other | | 0.06179 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705197 -507.60041 -507.60041 6.2022581 58.43987 -287.11743 247.28434 -507.60041 0 705200 -507.60047 -507.60047 -289.75687 -459.10698 -196.22583 -213.93778 -507.60047 0 705300 -507.60068 -507.60068 -0.54730646 -0.29149399 -0.58830986 -0.76211552 -507.60068 0 705400 -507.60068 -507.60068 0.11638839 0.18018184 0.1991207 -0.030137355 -507.60068 0 705500 -507.60068 -507.60068 0.024184362 0.068518082 -0.016398795 0.0204338 -507.60068 0 705600 -507.60068 -507.60068 -0.00045876887 0.012426638 -0.013694943 -0.00010800123 -507.60068 0 705700 -507.60068 -507.60068 -2.6917786e-06 -1.9494827e-06 -3.1561431e-06 -2.96971e-06 -507.60068 0 705800 -507.60068 -507.60068 3.5441113e-09 1.9444515e-09 -8.6185071e-09 1.730639e-08 -507.60068 0 705829 -507.60068 -507.60068 -5.7336931e-09 7.9540332e-09 6.7132209e-09 -3.1868333e-08 -507.60068 0 Loop time of 0.617479 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.60041359 -507.600681212 -507.600681212 Force two-norm initial, final = 0.309055 2.75199e-11 Force max component initial, final = 0.226795 2.51717e-11 Final line search alpha, max atom move = 1 2.51717e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53041 | 0.53041 | 0.53041 | 0.0 | 85.90 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.32 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 2.98 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.05354 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705829 -507.48807 -507.48807 131.79092 -490.71547 -86.142801 972.23102 -507.48807 0 705900 -507.49281 -507.49281 -48.66619 -45.38614 -48.637538 -51.974893 -507.49281 0 706000 -507.49292 -507.49292 0.55400271 3.5013775 3.8446183 -5.6839877 -507.49292 0 706100 -507.49293 -507.49293 5.1168813 2.7090149 3.1975304 9.4440988 -507.49293 0 706200 -507.49293 -507.49293 0.35713643 0.17969291 0.3212949 0.57042148 -507.49293 0 706300 -507.49293 -507.49293 0.073966129 -0.62231639 0.59809336 0.24612142 -507.49293 0 706400 -507.49293 -507.49293 0.011320847 0.0082136044 0.01819049 0.0075584463 -507.49293 0 706500 -507.49293 -507.49293 5.3699672e-05 0.00062730583 -0.00023255227 -0.00023365455 -507.49293 0 706600 -507.49293 -507.49293 -7.8575524e-08 9.638529e-07 -1.0965451e-06 -1.0303433e-07 -507.49293 0 706700 -507.49293 -507.49293 1.1921807e-09 1.691242e-08 -2.2607918e-09 -1.1075086e-08 -507.49293 0 706764 -507.49293 -507.49293 -1.6906363e-09 -1.8377234e-09 -1.9630913e-09 -1.2710942e-09 -507.49293 0 Loop time of 0.961935 on 1 procs for 935 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 = -507.488066286 -507.492928885 -507.492928885 Force two-norm initial, final = 0.909885 2.90088e-12 Force max component initial, final = 0.768019 1.55112e-12 Final line search alpha, max atom move = 1 1.55112e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77904 | 0.77904 | 0.77904 | 0.0 | 80.99 Neigh | 0.072201 | 0.072201 | 0.072201 | 0.0 | 7.51 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 3.18 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.07902 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 164 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 : 706764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706764 -507.39048 -507.39048 12.555502 -602.50163 -130.84292 771.01106 -507.39048 0 706800 -507.39375 -507.39375 -39.578933 -78.592773 -91.077246 50.933218 -507.39375 0 706900 -507.3939 -507.3939 -1.2864669 -0.24594547 -0.23751505 -3.3759402 -507.3939 0 707000 -507.3939 -507.3939 -0.43995493 -0.80618421 -0.13840359 -0.37527698 -507.3939 0 707100 -507.3939 -507.3939 0.10522515 0.76902199 -0.035140316 -0.41820622 -507.3939 0 707200 -507.3939 -507.3939 0.0049549375 0.0037660816 0.0024417317 0.0086569992 -507.3939 0 707300 -507.3939 -507.3939 6.1542166e-06 1.3514139e-05 -4.8302216e-06 9.7787324e-06 -507.3939 0 707400 -507.3939 -507.3939 1.1510775e-07 1.9993418e-07 1.1271565e-07 3.267341e-08 -507.3939 0 707500 -507.3939 -507.3939 5.4391685e-09 7.4100618e-09 3.0422241e-09 5.8652197e-09 -507.3939 0 707539 -507.3939 -507.3939 -1.7779794e-09 -3.223197e-09 -1.1136682e-09 -9.9707318e-10 -507.3939 0 Loop time of 0.781841 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.390482675 -507.393902381 -507.393902381 Force two-norm initial, final = 0.818722 4.95828e-12 Force max component initial, final = 0.609274 2.54818e-12 Final line search alpha, max atom move = 1 2.54818e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66654 | 0.66654 | 0.66654 | 0.0 | 85.25 Neigh | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.95 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.98 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.10 Other | | 0.06802 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707539 -507.30193 -507.30193 -60.76646 -622.98063 -152.98331 593.66456 -507.30193 0 707600 -507.30418 -507.30418 4.28986 14.780574 -38.264422 36.353428 -507.30418 0 707700 -507.30422 -507.30422 -2.3353154 -5.2622033 -1.4922449 -0.25149806 -507.30422 0 707800 -507.30422 -507.30422 0.7189952 0.0071620782 2.1310169 0.018806657 -507.30422 0 707900 -507.30422 -507.30422 -0.056661136 0.015634797 -0.25632593 0.070707725 -507.30422 0 708000 -507.30422 -507.30422 -0.010984553 0.045904264 -0.00026799266 -0.078589932 -507.30422 0 708100 -507.30422 -507.30422 -0.0013435848 -0.0019348254 -0.00082923525 -0.0012666937 -507.30422 0 708200 -507.30422 -507.30422 -7.0923004e-06 -6.2992151e-06 -8.0049115e-06 -6.9727746e-06 -507.30422 0 708300 -507.30422 -507.30422 -2.7564358e-07 -4.0864754e-07 -3.6044664e-07 -5.7836567e-08 -507.30422 0 708400 -507.30422 -507.30422 -3.1839664e-09 -3.3797919e-09 -3.037172e-09 -3.1349354e-09 -507.30422 0 708440 -507.30422 -507.30422 4.7363272e-09 7.6474248e-09 -1.7936336e-11 6.5794931e-09 -507.30422 0 Loop time of 0.892844 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.301934751 -507.30421971 -507.30421971 Force two-norm initial, final = 0.721276 8.10497e-12 Force max component initial, final = 0.492416 6.04683e-12 Final line search alpha, max atom move = 1 6.04683e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76512 | 0.76512 | 0.76512 | 0.0 | 85.69 Neigh | 0.023035 | 0.023035 | 0.023035 | 0.0 | 2.58 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 2.94 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.07737 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708440 -507.22463 -507.22463 -89.831439 -562.3259 -163.83248 456.66406 -507.22463 0 708500 -507.22609 -507.22609 22.474368 44.917104 20.288532 2.2174685 -507.22609 0 708600 -507.22611 -507.22611 1.2518377 2.8283571 1.1539157 -0.22675979 -507.22611 0 708700 -507.22611 -507.22611 -0.03073176 -0.15377076 -0.034381524 0.095957005 -507.22611 0 708800 -507.22611 -507.22611 0.0035048883 0.0034536223 0.0041779618 0.0028830809 -507.22611 0 708900 -507.22611 -507.22611 -7.0332752e-05 -0.00014029101 -9.3236797e-05 2.2529549e-05 -507.22611 0 709000 -507.22611 -507.22611 -2.6413785e-07 -2.1992533e-06 -1.1898887e-06 2.5967284e-06 -507.22611 0 709100 -507.22611 -507.22611 3.0362113e-08 2.9603905e-08 2.2790101e-08 3.8692332e-08 -507.22611 0 709200 -507.22611 -507.22611 -9.401457e-12 1.0861184e-09 -2.1578746e-09 1.0435518e-09 -507.22611 0 709201 -507.22611 -507.22611 -4.6383743e-09 5.6052496e-09 -7.0406293e-09 -1.2479743e-08 -507.22611 0 Loop time of 0.777167 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.224634629 -507.226111293 -507.226111293 Force two-norm initial, final = 0.610783 1.22493e-11 Force max component initial, final = 0.444549 9.86501e-12 Final line search alpha, max atom move = 1 9.86501e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66012 | 0.66012 | 0.66012 | 0.0 | 84.94 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 3.35 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.95 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.11 Other | | 0.06706 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709201 -507.16167 -507.16167 -80.006352 -427.15327 -166.41153 353.54574 -507.16167 0 709300 -507.16257 -507.16257 7.9319896 7.3899706 10.302751 6.1032476 -507.16257 0 709400 -507.16257 -507.16257 0.0096089027 -1.4623068 0.99990222 0.49123127 -507.16257 0 709500 -507.16257 -507.16257 -0.089981906 0.27339287 -0.44167444 -0.10166414 -507.16257 0 709600 -507.16257 -507.16257 -0.020021071 -0.0016529467 -0.012426888 -0.045983378 -507.16257 0 709700 -507.16257 -507.16257 -3.4371373e-05 1.3315153e-05 -8.2953609e-06 -0.00010813391 -507.16257 0 709800 -507.16257 -507.16257 -6.8530316e-07 -8.9091224e-08 -1.3343819e-06 -6.3243639e-07 -507.16257 0 709900 -507.16257 -507.16257 1.0582073e-09 6.6211642e-10 -4.4559088e-10 2.9580964e-09 -507.16257 0 710000 -507.16257 -507.16257 1.5329685e-09 5.2438039e-09 -5.939377e-09 5.2944787e-09 -507.16257 0 710062 -507.16257 -507.16257 -9.0872551e-09 -1.3971243e-08 -9.4369296e-09 -3.8535923e-09 -507.16257 0 Loop time of 0.85717 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.161670979 -507.162571654 -507.162571654 Force two-norm initial, final = 0.476156 1.41382e-11 Force max component initial, final = 0.33773 1.10487e-11 Final line search alpha, max atom move = 1 1.10487e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73911 | 0.73911 | 0.73911 | 0.0 | 86.23 Neigh | 0.018021 | 0.018021 | 0.018021 | 0.0 | 2.10 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 2.90 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.07411 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710062 -507.11583 -507.11583 -38.124068 -241.6314 -146.65449 273.91369 -507.11583 0 710100 -507.11631 -507.11631 6.6235136 24.240776 11.763972 -16.134207 -507.11631 0 710200 -507.11633 -507.11633 -0.056807617 0.26520694 -0.65103227 0.21540248 -507.11633 0 710300 -507.11633 -507.11633 -0.00060249263 -0.0087428039 -0.00096774447 0.0079030705 -507.11633 0 710400 -507.11633 -507.11633 -0.0018983994 -0.0029921792 -1.6062092e-05 -0.002686957 -507.11633 0 710500 -507.11633 -507.11633 1.9646969e-06 2.0131591e-06 1.7790151e-06 2.1019165e-06 -507.11633 0 710559 -507.11633 -507.11633 -1.2173624e-08 7.6052509e-08 1.4503104e-10 -1.1271841e-07 -507.11633 0 Loop time of 0.547633 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.11583411 -507.11633361 -507.11633361 Force two-norm initial, final = 0.325705 1.08295e-10 Force max component initial, final = 0.216593 8.91279e-11 Final line search alpha, max atom move = 1 8.91279e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45807 | 0.45807 | 0.45807 | 0.0 | 83.64 Neigh | 0.026539 | 0.026539 | 0.026539 | 0.0 | 4.85 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04618 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710559 -507.08856 -507.08856 3.2094459 -79.382404 -103.01546 192.0262 -507.08856 0 710600 -507.08876 -507.08876 8.9014859 2.0272497 2.3823591 22.294849 -507.08876 0 710700 -507.08877 -507.08877 -4.3800622 -1.9815516 -6.7704435 -4.3881915 -507.08877 0 710800 -507.08877 -507.08877 -1.4145477 -1.6579328 -3.7899703 1.2042602 -507.08877 0 710900 -507.08877 -507.08877 0.69269188 1.3026469 0.39146873 0.38396005 -507.08877 0 711000 -507.08877 -507.08877 -0.04550343 -0.12046601 -0.08743797 0.07139369 -507.08877 0 711100 -507.08877 -507.08877 -0.00040544911 -0.00050891982 -0.00029565282 -0.00041177468 -507.08877 0 711200 -507.08877 -507.08877 2.5145969e-07 3.2763646e-07 3.5764868e-07 6.9093919e-08 -507.08877 0 711300 -507.08877 -507.08877 6.89679e-09 2.8210232e-08 -4.2360773e-08 3.4840911e-08 -507.08877 0 711356 -507.08877 -507.08877 -8.7723951e-09 3.4817936e-09 -1.114018e-08 -1.8658799e-08 -507.08877 0 Loop time of 0.827305 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.088564456 -507.088772646 -507.088772646 Force two-norm initial, final = 0.192803 1.78173e-11 Force max component initial, final = 0.151858 1.47557e-11 Final line search alpha, max atom move = 1 1.47557e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71631 | 0.71631 | 0.71631 | 0.0 | 86.58 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 1.83 Comm | 0.023585 | 0.023585 | 0.023585 | 0.0 | 2.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07128 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711356 -507.07934 -507.07934 19.653009 13.293805 -45.04 90.705223 -507.07934 0 711400 -507.07938 -507.07938 4.5086858 4.5469633 7.3498695 1.6292246 -507.07938 0 711500 -507.07938 -507.07938 -0.040167849 -0.027810043 0.21273398 -0.30542748 -507.07938 0 711600 -507.07938 -507.07938 -0.0021111144 0.0039082041 -0.0077291163 -0.0025124311 -507.07938 0 711700 -507.07938 -507.07938 -0.00093483647 -0.012031459 0.00037089252 0.0088560568 -507.07938 0 711800 -507.07938 -507.07938 1.0545558e-05 2.1423579e-05 2.3801603e-05 -1.3588508e-05 -507.07938 0 711900 -507.07938 -507.07938 -1.0321364e-08 8.0511978e-09 -3.6958998e-08 -2.0562916e-09 -507.07938 0 712000 -507.07938 -507.07938 -5.6385717e-09 -1.4885596e-08 -9.0864526e-09 7.0563335e-09 -507.07938 0 712033 -507.07938 -507.07938 8.284776e-10 -4.9340146e-09 -5.6045708e-10 7.9799045e-09 -507.07938 0 Loop time of 0.683039 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.079344172 -507.079376268 -507.079376268 Force two-norm initial, final = 0.0833832 7.6975e-12 Force max component initial, final = 0.0717376 6.31125e-12 Final line search alpha, max atom move = 1 6.31125e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59836 | 0.59836 | 0.59836 | 0.0 | 87.60 Neigh | 0.0049851 | 0.0049851 | 0.0049851 | 0.0 | 0.73 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 2.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.05961 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712033 -507.08795 -507.08795 34.945157 107.07747 16.453639 -18.695635 -507.08795 0 712100 -507.08798 -507.08798 -0.58645446 0.14784862 -1.3244311 -0.58278088 -507.08798 0 712200 -507.08798 -507.08798 -0.03830857 -0.59718495 -0.72616115 1.2084204 -507.08798 0 712300 -507.08798 -507.08798 0.012752251 -0.11194248 0.08826471 0.061934522 -507.08798 0 712400 -507.08798 -507.08798 0.00060304327 0.015725048 -0.013526683 -0.00038923599 -507.08798 0 712500 -507.08798 -507.08798 3.9322265e-05 9.0906766e-05 7.7343023e-05 -5.0282993e-05 -507.08798 0 712563 -507.08798 -507.08798 6.1267959e-07 -1.7653605e-05 1.3996938e-05 5.4947051e-06 -507.08798 0 Loop time of 0.528128 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.087953793 -507.087979672 -507.087979672 Force two-norm initial, final = 0.0903709 1.85245e-08 Force max component initial, final = 0.0846902 1.39622e-08 Final line search alpha, max atom move = 1 1.39622e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46261 | 0.46261 | 0.46261 | 0.0 | 87.59 Neigh | 0.0041716 | 0.0041716 | 0.0041716 | 0.0 | 0.79 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 2.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04595 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712563 -507.11625 -507.11625 37.029656 189.90657 69.748642 -148.56625 -507.11625 0 712600 -507.11645 -507.11645 -24.603224 -3.6764853 -69.079714 -1.0534744 -507.11645 0 712700 -507.11646 -507.11646 -0.18154989 0.13887938 -2.2762379 1.5927088 -507.11646 0 712800 -507.11646 -507.11646 -0.0023520837 0.24345206 0.066108567 -0.31661688 -507.11646 0 712900 -507.11646 -507.11646 -0.078918161 -0.46755207 0.28626207 -0.055464482 -507.11646 0 713000 -507.11646 -507.11646 0.00026907624 0.00067022001 0.00010987819 2.7130511e-05 -507.11646 0 713100 -507.11646 -507.11646 9.6353224e-07 2.7254315e-06 4.7757167e-06 -4.6105515e-06 -507.11646 0 713200 -507.11646 -507.11646 7.8154151e-08 -1.2510518e-07 9.4774502e-08 2.6479313e-07 -507.11646 0 713300 -507.11646 -507.11646 1.8847928e-09 4.8531491e-09 -8.7894697e-09 9.5906989e-09 -507.11646 0 713307 -507.11646 -507.11646 3.5067939e-09 5.0373324e-09 2.6209401e-09 2.8621093e-09 -507.11646 0 Loop time of 0.750724 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.116249459 -507.116464818 -507.116464818 Force two-norm initial, final = 0.208618 5.42812e-12 Force max component initial, final = 0.150202 3.98375e-12 Final line search alpha, max atom move = 1 3.98375e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 86.32 Neigh | 0.016077 | 0.016077 | 0.016077 | 0.0 | 2.14 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 2.87 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06416 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713307 -507.16551 -507.16551 53.042691 329.60967 104.71767 -275.19927 -507.16551 0 713400 -507.16608 -507.16608 -2.6444403 9.1681566 -5.004049 -12.097429 -507.16608 0 713500 -507.16608 -507.16608 -0.10734228 -0.22239243 0.087289712 -0.18692412 -507.16608 0 713600 -507.16608 -507.16608 -0.017704278 -0.0857422 0.018198287 0.01443108 -507.16608 0 713613 -507.16608 -507.16608 0.025144864 -0.036964993 0.093898021 0.018501565 -507.16608 0 Loop time of 0.358531 on 1 procs for 306 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 = -507.1655052 -507.166084553 -507.166084553 Force two-norm initial, final = 0.36397 8.20582e-05 Force max component initial, final = 0.26068 7.42562e-05 Final line search alpha, max atom move = 1 7.42562e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29613 | 0.29613 | 0.29613 | 0.0 | 82.60 Neigh | 0.019839 | 0.019839 | 0.019839 | 0.0 | 5.53 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.04 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.10 Other | | 0.03127 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713613 -507.23473 -507.23473 61.780279 471.63786 114.89522 -401.19224 -507.23473 0 713700 -507.23582 -507.23582 4.1584608 6.716716 7.656037 -1.8973704 -507.23582 0 713800 -507.23583 -507.23583 -3.5912177 -4.7580132 -2.8800109 -3.1356288 -507.23583 0 713900 -507.23583 -507.23583 -0.35377381 -1.5307194 -1.3535284 1.8229264 -507.23583 0 714000 -507.23583 -507.23583 -0.035035733 0.40210648 0.93479815 -1.4420118 -507.23583 0 714100 -507.23583 -507.23583 -0.00093056482 -0.0001675287 0.0014357334 -0.0040598992 -507.23583 0 714200 -507.23583 -507.23583 0.0050346172 0.0030614412 0.006463264 0.0055791463 -507.23583 0 714300 -507.23583 -507.23583 -1.1969965e-05 2.2615048e-05 -5.4265268e-05 -4.259675e-06 -507.23583 0 714400 -507.23583 -507.23583 -2.7933945e-08 -3.7675807e-08 -2.4046759e-08 -2.2079269e-08 -507.23583 0 714460 -507.23583 -507.23583 -1.2913968e-09 -1.0626157e-08 -2.3097513e-09 9.0617181e-09 -507.23583 0 Loop time of 0.891811 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.234726927 -507.235833167 -507.235833167 Force two-norm initial, final = 0.51679 1.2278e-11 Force max component initial, final = 0.372966 8.40087e-12 Final line search alpha, max atom move = 1 8.40087e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75107 | 0.75107 | 0.75107 | 0.0 | 84.22 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 4.34 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.07469 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714460 -507.32141 -507.32141 49.628519 569.35463 112.39267 -532.86175 -507.32141 0 714500 -507.32313 -507.32313 -54.201898 -169.9755 12.627236 -5.2574285 -507.32313 0 714600 -507.32322 -507.32322 2.4653981 0.32819472 0.71304444 6.3549551 -507.32322 0 714700 -507.32322 -507.32322 -2.2992385 -4.5085699 -3.3463785 0.95723285 -507.32322 0 714800 -507.32322 -507.32322 -0.042530589 0.51945029 0.13502433 -0.78206638 -507.32322 0 714900 -507.32322 -507.32322 0.19326139 0.47139224 0.081052563 0.027339372 -507.32322 0 715000 -507.32322 -507.32322 0.017043846 0.052426564 0.0045980009 -0.0058930268 -507.32322 0 715100 -507.32322 -507.32322 7.8008212e-05 0.00010083297 0.00046253702 -0.00032934536 -507.32322 0 715200 -507.32322 -507.32322 2.8675176e-06 2.9438982e-06 2.8725018e-06 2.7861527e-06 -507.32322 0 715300 -507.32322 -507.32322 2.9223915e-08 -2.0940002e-07 1.2863202e-07 1.6843975e-07 -507.32322 0 715400 -507.32322 -507.32322 -2.2406086e-09 3.3087334e-08 -2.5951098e-08 -1.3858062e-08 -507.32322 0 715495 -507.32322 -507.32322 4.4533824e-09 3.981372e-09 6.9445919e-09 2.4341833e-09 -507.32322 0 Loop time of 1.10475 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.321409791 -507.323218538 -507.323218538 Force two-norm initial, final = 0.647058 7.72129e-12 Force max component initial, final = 0.450176 5.49037e-12 Final line search alpha, max atom move = 1 5.49037e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93731 | 0.93731 | 0.93731 | 0.0 | 84.84 Neigh | 0.04092 | 0.04092 | 0.04092 | 0.0 | 3.70 Comm | 0.032353 | 0.032353 | 0.032353 | 0.0 | 2.93 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.10 Other | | 0.09285 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715495 -507.42274 -507.42274 11.850096 609.29438 108.0342 -681.77829 -507.42274 0 715500 -507.42463 -507.42463 142.78476 28.792499 382.51862 17.043161 -507.42463 0 715600 -507.42545 -507.42545 2.5483031 -0.074923647 5.9242229 1.7956101 -507.42545 0 715700 -507.42547 -507.42547 -0.60023926 0.12987234 -0.094296717 -1.8362934 -507.42547 0 715800 -507.42547 -507.42547 -0.87262431 -0.60699926 -0.77751388 -1.2333598 -507.42547 0 715900 -507.42547 -507.42547 0.046572766 0.021243018 0.032892034 0.085583245 -507.42547 0 716000 -507.42547 -507.42547 -0.0028504502 -0.0029260995 -0.0036590605 -0.0019661905 -507.42547 0 716100 -507.42547 -507.42547 -3.412221e-05 0.00035176393 -0.00027531855 -0.00017881201 -507.42547 0 716200 -507.42547 -507.42547 1.2023841e-07 5.4022419e-08 1.630284e-07 1.4366442e-07 -507.42547 0 716300 -507.42547 -507.42547 -3.9261954e-09 -3.3503637e-09 -3.2484017e-09 -5.1798209e-09 -507.42547 0 716305 -507.42547 -507.42547 1.285023e-07 1.4186768e-07 6.7635357e-08 1.7600387e-07 -507.42547 0 Loop time of 0.844762 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.422738256 -507.42547276 -507.42547276 Force two-norm initial, final = 0.7582 1.86709e-10 Force max component initial, final = 0.53897 1.3915e-10 Final line search alpha, max atom move = 1 1.3915e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70859 | 0.70859 | 0.70859 | 0.0 | 83.88 Neigh | 0.041489 | 0.041489 | 0.041489 | 0.0 | 4.91 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.95 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.0688 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716305 -507.53689 -507.53689 -69.895032 576.7846 94.151109 -880.62081 -507.53689 0 716400 -507.54096 -507.54096 -6.2143107 -20.135899 44.679868 -43.1869 -507.54096 0 716500 -507.54098 -507.54098 3.1192106 0.40835607 3.6703651 5.2789106 -507.54098 0 716600 -507.54098 -507.54098 2.2448913 0.15660571 1.482752 5.0953161 -507.54098 0 716700 -507.54098 -507.54098 0.098295452 -0.15890341 -0.29821969 0.75200946 -507.54098 0 716800 -507.54098 -507.54098 0.10931718 0.31969375 0.53409702 -0.52583924 -507.54098 0 716900 -507.54098 -507.54098 0.0018620594 0.018721341 0.0095391689 -0.022674331 -507.54098 0 717000 -507.54098 -507.54098 0.0010325601 0.0048743171 -0.0012521455 -0.0005244912 -507.54098 0 717100 -507.54098 -507.54098 -2.6230339e-06 3.12797e-06 -7.8529744e-06 -3.1440974e-06 -507.54098 0 717200 -507.54098 -507.54098 -7.7734526e-10 -2.0220557e-10 1.3247177e-09 -3.4545479e-09 -507.54098 0 717226 -507.54098 -507.54098 1.6156585e-09 4.8875603e-10 2.2811623e-09 2.0770572e-09 -507.54098 0 Loop time of 0.960297 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.536888459 -507.540984814 -507.540984814 Force two-norm initial, final = 0.872648 7.40934e-12 Force max component initial, final = 0.696005 1.80253e-12 Final line search alpha, max atom move = 1 1.80253e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8197 | 0.8197 | 0.8197 | 0.0 | 85.36 Neigh | 0.031198 | 0.031198 | 0.031198 | 0.0 | 3.25 Comm | 0.028058 | 0.028058 | 0.028058 | 0.0 | 2.92 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08023 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717226 -507.66427 -507.66427 -192.78702 462.29834 58.726182 -1099.3856 -507.66427 0 717300 -507.66969 -507.66969 26.155401 -43.947768 32.6371 89.776872 -507.66969 0 717400 -507.66981 -507.66981 10.393309 17.723368 12.564561 0.89199769 -507.66981 0 717500 -507.66981 -507.66981 -2.7991489 0.29058953 1.5927383 -10.280775 -507.66981 0 717600 -507.66982 -507.66982 -1.0108727 -4.5354424 1.6156757 -0.11285154 -507.66982 0 717700 -507.66982 -507.66982 0.27582912 0.037836487 0.30485556 0.48479533 -507.66982 0 717800 -507.66982 -507.66982 0.13561474 0.11505889 0.15694052 0.13484482 -507.66982 0 717900 -507.66982 -507.66982 0.017979126 0.015703345 0.069983579 -0.031749545 -507.66982 0 718000 -507.66982 -507.66982 -0.0010051083 -0.0014192969 -0.00037249557 -0.0012235323 -507.66982 0 718100 -507.66982 -507.66982 2.7684469e-08 4.5148046e-06 -9.9735649e-06 5.5418137e-06 -507.66982 0 718200 -507.66982 -507.66982 -2.9779444e-08 5.9307925e-09 -6.946742e-08 -2.5801705e-08 -507.66982 0 718300 -507.66982 -507.66982 -1.6121065e-09 -9.1190625e-10 -2.932838e-09 -9.915752e-10 -507.66982 0 718360 -507.66982 -507.66982 2.092328e-09 1.6433919e-09 1.7998158e-09 2.8337762e-09 -507.66982 0 Loop time of 1.3239 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.664267665 -507.669816899 -507.669816899 Force two-norm initial, final = 0.98746 3.13989e-12 Force max component initial, final = 0.86864 2.2392e-12 Final line search alpha, max atom move = 1 2.2392e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 78.17 Neigh | 0.14133 | 0.14133 | 0.14133 | 0.0 | 10.68 Comm | 0.042574 | 0.042574 | 0.042574 | 0.0 | 3.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.09 Other | | 0.1037 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 296 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 : 718360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718360 -507.80208 -507.80208 -184.38573 430.34456 76.177192 -1059.6789 -507.80208 0 718400 -507.80619 -507.80619 56.648501 150.74379 -34.045029 53.246741 -507.80619 0 718500 -507.80651 -507.80651 -5.131406 19.215192 -27.376169 -7.2332411 -507.80651 0 718600 -507.80652 -507.80652 1.4249705 2.5164944 0.35304858 1.4053684 -507.80652 0 718700 -507.80652 -507.80652 0.22695033 1.0329101 -1.8912774 1.5392183 -507.80652 0 718800 -507.80652 -507.80652 -0.16173076 -0.35014528 0.08093146 -0.21597846 -507.80652 0 718900 -507.80652 -507.80652 0.17952717 0.05770423 0.21199951 0.26887777 -507.80652 0 719000 -507.80652 -507.80652 0.054200957 0.24699804 0.098233814 -0.18262899 -507.80652 0 719100 -507.80652 -507.80652 -0.036829584 0.11893259 -0.22799036 -0.0014309855 -507.80652 0 719200 -507.80652 -507.80652 -3.9601522e-06 2.504584e-05 2.2442138e-05 -5.9368435e-05 -507.80652 0 719300 -507.80652 -507.80652 -5.7606312e-06 7.3180667e-06 -1.5319748e-05 -9.2802122e-06 -507.80652 0 719400 -507.80652 -507.80652 5.1056238e-10 -9.6084247e-10 1.3825453e-08 -1.1332923e-08 -507.80652 0 719490 -507.80652 -507.80652 -3.6728091e-09 -6.6780113e-09 -3.0819819e-09 -1.2584341e-09 -507.80652 0 Loop time of 1.21785 on 1 procs for 1130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.802076328 -507.806522264 -507.806522264 Force two-norm initial, final = 0.945633 7.48131e-12 Force max component initial, final = 0.83695 5.27197e-12 Final line search alpha, max atom move = 1 5.27197e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 83.93 Neigh | 0.057326 | 0.057326 | 0.057326 | 0.0 | 4.71 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 2.97 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.1008 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 122 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 : 719490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719490 -507.93598 -507.93598 -128.45448 400.50599 130.69996 -916.5694 -507.93598 0 719500 -507.93827 -507.93827 212.77478 389.00874 11.189796 238.1258 -507.93827 0 719600 -507.93903 -507.93903 -23.911948 -31.523054 -9.5942753 -30.618514 -507.93903 0 719700 -507.93906 -507.93906 -1.4993818 -1.7646545 -4.407817 1.6743261 -507.93906 0 719800 -507.93906 -507.93906 0.28324662 0.37660614 3.1910166 -2.7178829 -507.93906 0 719900 -507.93906 -507.93906 0.014500423 0.025406123 0.035874991 -0.017779845 -507.93906 0 720000 -507.93906 -507.93906 -0.011917459 -0.013467633 -0.010129631 -0.012155115 -507.93906 0 720100 -507.93906 -507.93906 7.9584509e-05 -1.1503159e-05 -0.00021379716 0.00046405385 -507.93906 0 720200 -507.93906 -507.93906 -8.9914086e-06 -1.2106692e-05 -6.6325425e-06 -8.2349909e-06 -507.93906 0 720300 -507.93906 -507.93906 4.1033365e-09 -6.8107822e-09 2.138227e-08 -2.2614787e-09 -507.93906 0 720363 -507.93906 -507.93906 -1.9805638e-09 -4.105787e-09 -3.1842132e-09 1.3483087e-09 -507.93906 0 Loop time of 0.91104 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.935978308 -507.939057286 -507.939057286 Force two-norm initial, final = 0.829733 5.30624e-12 Force max component initial, final = 0.723723 3.24077e-12 Final line search alpha, max atom move = 1 3.24077e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76114 | 0.76114 | 0.76114 | 0.0 | 83.55 Neigh | 0.048095 | 0.048095 | 0.048095 | 0.0 | 5.28 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.96 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.07383 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720363 -508.05726 -508.05726 -167.93764 248.89667 156.90622 -909.61581 -508.05726 0 720400 -508.05998 -508.05998 67.248488 154.427 31.989526 15.328933 -508.05998 0 720500 -508.06018 -508.06018 9.5521255 8.6743231 15.135109 4.846944 -508.06018 0 720600 -508.06019 -508.06019 4.0061805 5.0448011 -1.0085381 7.9822783 -508.06019 0 720700 -508.06019 -508.06019 0.54726215 1.1461826 -0.24221153 0.73781539 -508.06019 0 720800 -508.06019 -508.06019 0.0081174832 -0.025993077 -0.026593918 0.076939444 -508.06019 0 720897 -508.06019 -508.06019 0.0071144807 -0.0040468419 0.051841264 -0.02645098 -508.06019 0 Loop time of 0.59811 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057255892 -508.060187806 -508.060187806 Force two-norm initial, final = 0.787162 4.94969e-05 Force max component initial, final = 0.718107 4.09182e-05 Final line search alpha, max atom move = 1 4.09182e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47878 | 0.47878 | 0.47878 | 0.0 | 80.05 Neigh | 0.054087 | 0.054087 | 0.054087 | 0.0 | 9.04 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 3.08 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.04619 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 111 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 : 720897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720897 -508.16467 -508.16467 -282.41156 -29.11483 149.83759 -967.95745 -508.16467 0 720900 -508.16576 -508.16576 122.49529 173.77974 -1088.727 1282.4331 -508.16576 0 721000 -508.1679 -508.1679 -6.0399626 -9.2846518 2.3962169 -11.231453 -508.1679 0 721100 -508.16791 -508.16791 0.86678668 2.0622011 1.083585 -0.54542605 -508.16791 0 721200 -508.16791 -508.16791 0.31742774 -0.25809387 -0.35631064 1.5666877 -508.16791 0 721300 -508.16791 -508.16791 -0.0014333877 -0.03132285 0.11719597 -0.090173288 -508.16791 0 721400 -508.16791 -508.16791 -0.00063900401 -0.0037592299 -0.00030957611 0.0021517939 -508.16791 0 721500 -508.16791 -508.16791 0.00015300285 0.00010533963 0.00018672509 0.00016694383 -508.16791 0 721600 -508.16791 -508.16791 3.2979796e-07 5.18781e-07 1.2982476e-06 -8.2763477e-07 -508.16791 0 721700 -508.16791 -508.16791 4.0030643e-08 -2.2571569e-08 1.6379735e-07 -2.1133849e-08 -508.16791 0 721751 -508.16791 -508.16791 -1.1201539e-08 2.921178e-09 -1.3597838e-08 -2.2927957e-08 -508.16791 0 Loop time of 0.894922 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.164673302 -508.167911874 -508.167911874 Force two-norm initial, final = 0.806787 2.33478e-11 Force max component initial, final = 0.764026 1.80992e-11 Final line search alpha, max atom move = 1 1.80992e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76184 | 0.76184 | 0.76184 | 0.0 | 85.13 Neigh | 0.033935 | 0.033935 | 0.033935 | 0.0 | 3.79 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 2.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.09 Other | | 0.07268 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721751 -508.25761 -508.25761 -340.31133 -303.72784 183.04387 -900.25001 -508.25761 0 721800 -508.26012 -508.26012 5.3549766 -6.9758827 -8.630787 31.671599 -508.26012 0 721900 -508.26024 -508.26024 -2.9316469 -3.7203663 0.57714555 -5.65172 -508.26024 0 722000 -508.26024 -508.26024 1.2733353 1.1341881 -0.33641969 3.0222374 -508.26024 0 722100 -508.26024 -508.26024 0.96149473 0.80762618 1.5963759 0.48048208 -508.26024 0 722200 -508.26024 -508.26024 -0.017777919 -0.031437669 -0.032138898 0.010242811 -508.26024 0 722300 -508.26024 -508.26024 -0.010970115 -0.0049960851 -0.01505695 -0.01285731 -508.26024 0 722400 -508.26024 -508.26024 -1.9808244e-05 -2.5245222e-05 -7.4795786e-06 -2.6699933e-05 -508.26024 0 722494 -508.26024 -508.26024 -1.1141763e-06 -1.2161862e-06 5.1127028e-06 -7.2390456e-06 -508.26024 0 Loop time of 0.812464 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.257614958 -508.260244371 -508.260244371 Force two-norm initial, final = 0.791004 7.28343e-09 Force max component initial, final = 0.710408 5.71277e-09 Final line search alpha, max atom move = 1 5.71277e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68927 | 0.68927 | 0.68927 | 0.0 | 84.84 Neigh | 0.03195 | 0.03195 | 0.03195 | 0.0 | 3.93 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.06703 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722494 -508.3297 -508.3297 -261.51458 -485.17518 291.56367 -590.93222 -508.3297 0 722500 -508.33045 -508.33045 78.755619 76.610527 162.16956 -2.5132319 -508.33045 0 722600 -508.33077 -508.33077 -3.8207129 -5.1438052 -2.8581943 -3.4601392 -508.33077 0 722700 -508.33077 -508.33077 0.12038815 4.3929434 -1.8030113 -2.2287677 -508.33077 0 722800 -508.33077 -508.33077 -0.037460284 0.11657391 -0.025657162 -0.2032976 -508.33077 0 722900 -508.33077 -508.33077 -0.0021726132 -0.0020913307 0.014333796 -0.018760305 -508.33077 0 723000 -508.33077 -508.33077 0.0025897862 0.0028719619 0.0034151285 0.0014822682 -508.33077 0 723100 -508.33077 -508.33077 -0.00037129566 0.0035400498 -0.0015646667 -0.0030892701 -508.33077 0 723200 -508.33077 -508.33077 2.5520301e-05 2.1461519e-05 2.0093237e-05 3.5006147e-05 -508.33077 0 723300 -508.33077 -508.33077 -1.1605232e-08 2.3802853e-07 -2.831349e-07 1.0290673e-08 -508.33077 0 723351 -508.33077 -508.33077 -9.4985987e-09 -1.5967172e-08 -1.0820439e-08 -1.7081853e-09 -508.33077 0 Loop time of 0.939534 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.329702579 -508.330771019 -508.330771019 Force two-norm initial, final = 0.658491 1.5585e-11 Force max component initial, final = 0.466202 1.25971e-11 Final line search alpha, max atom move = 1 1.25971e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81109 | 0.81109 | 0.81109 | 0.0 | 86.33 Neigh | 0.021118 | 0.021118 | 0.021118 | 0.0 | 2.25 Comm | 0.026316 | 0.026316 | 0.026316 | 0.0 | 2.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.07995 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723351 -508.37292 -508.37292 -123.10854 -564.54793 389.79039 -194.56808 -508.37292 0 723400 -508.37312 -508.37312 -6.0155101 -4.9171454 -3.3459533 -9.7834315 -508.37312 0 723500 -508.37313 -508.37313 -0.92125393 -1.6768959 -2.4160006 1.3291347 -508.37313 0 723600 -508.37313 -508.37313 0.011330168 0.33710659 0.10718283 -0.41029891 -508.37313 0 723700 -508.37313 -508.37313 0.08776933 0.079858864 0.17716084 0.006288292 -508.37313 0 723800 -508.37313 -508.37313 1.1999975e-05 5.7722404e-05 -4.7928967e-05 2.6206487e-05 -508.37313 0 723900 -508.37313 -508.37313 1.3683904e-06 -5.1740681e-06 -5.4262615e-06 1.4705501e-05 -508.37313 0 724000 -508.37313 -508.37313 -3.7010608e-10 -1.4796255e-09 5.1846389e-10 -1.4915666e-10 -508.37313 0 724032 -508.37313 -508.37313 -3.3284972e-09 -2.9729424e-09 1.6478156e-09 -8.6603648e-09 -508.37313 0 Loop time of 0.712563 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.372920319 -508.373128425 -508.373128425 Force two-norm initial, final = 0.564029 1.14639e-11 Force max component initial, final = 0.445313 6.83111e-12 Final line search alpha, max atom move = 1 6.83111e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62156 | 0.62156 | 0.62156 | 0.0 | 87.23 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.66 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 2.71 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.05907 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 724032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724032 -508.38491 -508.38491 18.874302 -546.12539 447.99726 154.75103 -508.38491 0 724100 -508.38514 -508.38514 -5.1720673 -7.858199 -6.9308607 -0.72714231 -508.38514 0 724200 -508.38514 -508.38514 -0.94643079 -1.8640794 -1.4409717 0.46575874 -508.38514 0 724300 -508.38514 -508.38514 -0.38150355 -1.472835 0.36514428 -0.03681991 -508.38514 0 724400 -508.38514 -508.38514 -0.048041533 -0.1163388 -0.43677235 0.40898656 -508.38514 0 724500 -508.38514 -508.38514 -0.0023034274 -0.00041255601 -0.0042323059 -0.0022654202 -508.38514 0 724600 -508.38514 -508.38514 -1.2890287e-05 -1.063415e-05 -3.0799811e-06 -2.4956732e-05 -508.38514 0 724700 -508.38514 -508.38514 -1.2234752e-07 -3.6189039e-07 -1.1329551e-07 1.0814334e-07 -508.38514 0 724778 -508.38514 -508.38514 1.0764806e-07 8.5646462e-08 2.3407746e-07 3.2202543e-09 -508.38514 0 Loop time of 0.770457 on 1 procs for 746 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 = -508.384914225 -508.38513817 -508.38513817 Force two-norm initial, final = 0.572662 1.9853e-10 Force max component initial, final = 0.43075 1.84585e-10 Final line search alpha, max atom move = 1 1.84585e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67687 | 0.67687 | 0.67687 | 0.0 | 87.85 Neigh | 0.0070486 | 0.0070486 | 0.0070486 | 0.0 | 0.91 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 2.72 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.06469 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724778 -508.36729 -508.36729 111.96552 -503.85904 472.55238 367.20322 -508.36729 0 724800 -508.36774 -508.36774 -37.650664 -53.398135 -17.367597 -42.186261 -508.36774 0 724900 -508.36777 -508.36777 0.74735322 5.9364262 2.733304 -6.4276706 -508.36777 0 725000 -508.36778 -508.36778 2.7806706 2.7620697 2.5325734 3.0473689 -508.36778 0 725100 -508.36778 -508.36778 -0.74281881 -1.711729 -1.046996 0.53026852 -508.36778 0 725200 -508.36778 -508.36778 -0.076628781 -0.10440212 0.048323913 -0.17380814 -508.36778 0 725300 -508.36778 -508.36778 0.00068846436 -0.0040750502 0.0010744208 0.0050660225 -508.36778 0 725400 -508.36778 -508.36778 -0.00047390144 0.0021625671 -0.0013396013 -0.0022446701 -508.36778 0 725500 -508.36778 -508.36778 -1.1314477e-06 -0.00011950302 0.0001168772 -7.6851961e-07 -508.36778 0 725600 -508.36778 -508.36778 2.6655696e-08 5.3156215e-08 2.1598726e-08 5.2121479e-09 -508.36778 0 725700 -508.36778 -508.36778 -3.5285075e-09 1.0348394e-08 -2.0119411e-08 -8.1450552e-10 -508.36778 0 725743 -508.36778 -508.36778 4.0678671e-10 -1.8206974e-09 1.0665364e-09 1.9745212e-09 -508.36778 0 Loop time of 1.06525 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.36728997 -508.367776408 -508.367776408 Force two-norm initial, final = 0.623469 2.90455e-12 Force max component initial, final = 0.397418 1.55732e-12 Final line search alpha, max atom move = 1 1.55732e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89055 | 0.89055 | 0.89055 | 0.0 | 83.60 Neigh | 0.056054 | 0.056054 | 0.056054 | 0.0 | 5.26 Comm | 0.03119 | 0.03119 | 0.03119 | 0.0 | 2.93 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.08627 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725743 -508.32221 -508.32221 138.06798 -488.92138 471.26435 431.86095 -508.32221 0 725800 -508.32275 -508.32275 -2.3233727 0.077444698 1.2633705 -8.3109334 -508.32275 0 725900 -508.32276 -508.32276 0.24382656 -3.8598064 0.011165308 4.5801208 -508.32276 0 726000 -508.32276 -508.32276 0.14376948 1.6099413 1.1224259 -2.3010588 -508.32276 0 726100 -508.32276 -508.32276 0.22168128 -0.17065401 0.889884 -0.05418617 -508.32276 0 726200 -508.32276 -508.32276 -0.0062986149 -0.034279775 -0.035244527 0.050628457 -508.32276 0 726300 -508.32276 -508.32276 -0.00098034524 0.0003109938 0.0011708366 -0.0044228661 -508.32276 0 726400 -508.32276 -508.32276 -0.0011040226 -0.00054423789 -0.001479423 -0.0012884068 -508.32276 0 726500 -508.32276 -508.32276 4.5029286e-08 -1.8202445e-05 1.8378563e-05 -4.1029285e-08 -508.32276 0 726600 -508.32276 -508.32276 3.3190548e-09 1.7096159e-09 3.0403554e-09 5.2071929e-09 -508.32276 0 726655 -508.32276 -508.32276 -1.2264657e-09 -2.0082204e-09 5.2016019e-10 -2.191337e-09 -508.32276 0 Loop time of 0.956279 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.322214761 -508.322758627 -508.322758627 Force two-norm initial, final = 0.641704 2.64799e-12 Force max component initial, final = 0.385659 1.72843e-12 Final line search alpha, max atom move = 1 1.72843e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83529 | 0.83529 | 0.83529 | 0.0 | 87.35 Neigh | 0.01239 | 0.01239 | 0.01239 | 0.0 | 1.30 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.77 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.08098 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726655 -508.25264 -508.25264 142.94496 -467.35914 448.77445 447.41956 -508.25264 0 726700 -508.25316 -508.25316 7.7553303 5.711041 13.007012 4.5479377 -508.25316 0 726800 -508.25318 -508.25318 0.65888356 0.63542173 -0.45025014 1.7914791 -508.25318 0 726900 -508.25318 -508.25318 0.35869241 1.1805583 0.21425977 -0.31874081 -508.25318 0 727000 -508.25318 -508.25318 0.23478667 -0.12291879 -0.14904067 0.97631945 -508.25318 0 727100 -508.25318 -508.25318 -0.38878525 -0.44374789 -0.55838481 -0.16422305 -508.25318 0 727200 -508.25318 -508.25318 -0.018626207 -0.015761652 -0.023417184 -0.016699783 -508.25318 0 727300 -508.25318 -508.25318 -0.0021402652 -0.00092464414 -0.0030660456 -0.0024301059 -508.25318 0 727400 -508.25318 -508.25318 -0.0005448623 5.8108354e-05 0.00086155208 -0.0025542473 -508.25318 0 727500 -508.25318 -508.25318 -3.5900882e-08 -6.6085098e-09 -1.4523809e-07 4.4143956e-08 -508.25318 0 727507 -508.25318 -508.25318 1.3878961e-08 1.8812463e-08 1.2681654e-08 1.0142765e-08 -508.25318 0 Loop time of 0.895141 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.252637533 -508.253177069 -508.253177069 Force two-norm initial, final = 0.627966 2.74167e-11 Force max component initial, final = 0.368679 1.48453e-11 Final line search alpha, max atom move = 1 1.48453e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78087 | 0.78087 | 0.78087 | 0.0 | 87.23 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 1.48 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 2.75 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07544 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727507 -508.16632 -508.16632 207.36323 -339.10113 409.13844 552.0524 -508.16632 0 727600 -508.16718 -508.16718 0.74122805 -35.181464 -2.1235318 39.52868 -508.16718 0 727700 -508.16719 -508.16719 -3.5671921 -5.5074945 -4.9534694 -0.24061252 -508.16719 0 727800 -508.16719 -508.16719 0.58288169 0.11109003 1.0292384 0.60831668 -508.16719 0 727900 -508.16719 -508.16719 0.0069573011 0.036167816 -0.042321404 0.027025491 -508.16719 0 728000 -508.16719 -508.16719 -0.00079260891 -0.0011833373 -0.00047293928 -0.0007215501 -508.16719 0 728100 -508.16719 -508.16719 -1.742755e-06 1.4133686e-06 -4.8830391e-06 -1.7585947e-06 -508.16719 0 728190 -508.16719 -508.16719 5.6541904e-09 9.535506e-09 -5.4375031e-09 1.2864568e-08 -508.16719 0 Loop time of 0.716374 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.166324789 -508.167186564 -508.167186564 Force two-norm initial, final = 0.616763 2.30445e-11 Force max component initial, final = 0.435526 1.01488e-11 Final line search alpha, max atom move = 1 1.01488e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61334 | 0.61334 | 0.61334 | 0.0 | 85.62 Neigh | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.26 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05869 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728190 -508.07872 -508.07872 336.92045 -81.545281 356.48178 735.82486 -508.07872 0 728200 -508.08012 -508.08012 58.451167 188.52703 90.613571 -103.7871 -508.08012 0 728300 -508.08045 -508.08045 3.3710366 4.327122 4.8205785 0.96540947 -508.08045 0 728400 -508.08045 -508.08045 -0.071538906 -0.15611569 0.059134079 -0.11763511 -508.08045 0 728500 -508.08045 -508.08045 0.0075541736 0.049657053 0.069149335 -0.096143867 -508.08045 0 728600 -508.08045 -508.08045 2.1673186e-05 2.3414339e-05 1.959638e-05 2.2008839e-05 -508.08045 0 728700 -508.08045 -508.08045 1.8198711e-07 2.2842241e-07 1.2392783e-07 1.9361108e-07 -508.08045 0 728756 -508.08045 -508.08045 -1.0872377e-08 -5.8620827e-09 9.8213478e-09 -3.6576395e-08 -508.08045 0 Loop time of 0.613711 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.078717291 -508.080450321 -508.080450321 Force two-norm initial, final = 0.671965 3.03834e-11 Force max component initial, final = 0.580585 2.88603e-11 Final line search alpha, max atom move = 1 2.88603e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52098 | 0.52098 | 0.52098 | 0.0 | 84.89 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 3.90 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 2.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05058 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728756 -508.0055 -508.0055 332.85659 26.535307 282.22145 689.81303 -508.0055 0 728800 -508.00706 -508.00706 -5.2074325 -2.9738448 -4.2842671 -8.3641856 -508.00706 0 728900 -508.00711 -508.00711 -3.1561603 -3.843556 -3.2669254 -2.3579996 -508.00711 0 729000 -508.00711 -508.00711 -0.014290167 -0.023731535 -0.037403851 0.018264884 -508.00711 0 729100 -508.00711 -508.00711 0.0024638842 -0.0021593565 0.045008905 -0.035457896 -508.00711 0 729200 -508.00711 -508.00711 4.5202183e-06 -2.6206102e-05 4.3992614e-05 -4.2258578e-06 -508.00711 0 729268 -508.00711 -508.00711 -3.9043442e-08 -5.9927633e-08 -3.5967181e-08 -2.1235511e-08 -508.00711 0 Loop time of 0.557009 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.005496735 -508.007111039 -508.007111039 Force two-norm initial, final = 0.612386 5.80548e-11 Force max component initial, final = 0.544411 4.73076e-11 Final line search alpha, max atom move = 1 4.73076e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47221 | 0.47221 | 0.47221 | 0.0 | 84.78 Neigh | 0.021885 | 0.021885 | 0.021885 | 0.0 | 3.93 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04611 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729268 -507.95082 -507.95082 233.09963 14.389665 196.68491 488.2243 -507.95082 0 729300 -507.95159 -507.95159 -43.296888 30.030204 -51.152229 -108.76864 -507.95159 0 729400 -507.95164 -507.95164 -7.007401 -7.0951196 -6.896234 -7.0308495 -507.95164 0 729500 -507.95164 -507.95164 0.95341751 0.066771385 -1.0674836 3.8609648 -507.95164 0 729600 -507.95164 -507.95164 0.51437828 0.6494611 0.54389173 0.349782 -507.95164 0 729700 -507.95164 -507.95164 -0.069953484 -0.063283467 -0.10406714 -0.042509849 -507.95164 0 729800 -507.95164 -507.95164 -0.011794891 0.0043002611 -0.022540304 -0.01714463 -507.95164 0 729900 -507.95164 -507.95164 -0.00015168184 -0.00015123174 0.00011497756 -0.00041879133 -507.95164 0 730000 -507.95164 -507.95164 2.110582e-06 2.1848058e-06 2.1277441e-06 2.0191961e-06 -507.95164 0 730100 -507.95164 -507.95164 5.900473e-09 1.8723852e-08 -5.9811171e-09 4.9586842e-09 -507.95164 0 730107 -507.95164 -507.95164 -1.9146619e-08 -7.2280571e-08 2.019165e-08 -5.3509366e-09 -507.95164 0 Loop time of 0.887089 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.950815611 -507.951644261 -507.951644261 Force two-norm initial, final = 0.432188 6.00086e-11 Force max component initial, final = 0.385411 5.70698e-11 Final line search alpha, max atom move = 1 5.70698e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75714 | 0.75714 | 0.75714 | 0.0 | 85.35 Neigh | 0.029089 | 0.029089 | 0.029089 | 0.0 | 3.28 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 2.90 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.07418 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730107 -507.91472 -507.91472 106.07741 -36.737868 101.49076 253.47935 -507.91472 0 730200 -507.91494 -507.91494 -5.2053577 -5.2934803 -2.7149751 -7.6076176 -507.91494 0 730300 -507.91494 -507.91494 1.1620183 1.0130642 0.29931119 2.1736795 -507.91494 0 730400 -507.91494 -507.91494 -1.1590569 -0.87248395 -1.5261527 -1.0785341 -507.91494 0 730500 -507.91494 -507.91494 -0.0045602015 0.095396638 -0.11471526 0.005638018 -507.91494 0 730600 -507.91494 -507.91494 -1.3086057e-05 -5.6783412e-05 -0.00017535777 0.00019288301 -507.91494 0 730700 -507.91494 -507.91494 -8.5273416e-08 -1.1830023e-07 -5.0955693e-08 -8.6564326e-08 -507.91494 0 730800 -507.91494 -507.91494 -1.1720092e-08 -1.3114167e-08 -9.1846115e-09 -1.2861498e-08 -507.91494 0 730848 -507.91494 -507.91494 1.2193575e-09 -6.8878863e-09 2.8327727e-09 7.713186e-09 -507.91494 0 Loop time of 0.791754 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.914715188 -507.914941301 -507.914941301 Force two-norm initial, final = 0.225469 9.01685e-12 Force max component initial, final = 0.200138 6.09007e-12 Final line search alpha, max atom move = 1 6.09007e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67372 | 0.67372 | 0.67372 | 0.0 | 85.09 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 3.50 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.09 Other | | 0.06633 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730848 -507.89684 -507.89684 -15.01886 -60.776522 -5.7812873 21.50123 -507.89684 0 730900 -507.89685 -507.89685 3.8281464 3.2967628 1.8328263 6.3548501 -507.89685 0 731000 -507.89685 -507.89685 0.62988156 2.8583303 2.9485803 -3.9172659 -507.89685 0 731100 -507.89685 -507.89685 0.10176126 -0.31633805 0.73743225 -0.11581042 -507.89685 0 731200 -507.89685 -507.89685 0.02976697 0.017754883 -0.041572295 0.11311832 -507.89685 0 731300 -507.89685 -507.89685 4.2350364e-07 2.3704539e-06 -4.4111026e-06 3.3111597e-06 -507.89685 0 731400 -507.89685 -507.89685 6.2699905e-08 -3.8362892e-07 2.3519723e-07 3.365314e-07 -507.89685 0 731500 -507.89685 -507.89685 -1.0080925e-08 -1.8989184e-08 3.3696755e-09 -1.4623265e-08 -507.89685 0 731597 -507.89685 -507.89685 2.9365876e-09 3.793327e-09 3.2346222e-09 1.7818136e-09 -507.89685 0 Loop time of 0.754686 on 1 procs for 749 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.896836185 -507.896853798 -507.896853798 Force two-norm initial, final = 0.0539177 4.39689e-12 Force max component initial, final = 0.0479914 2.9954e-12 Final line search alpha, max atom move = 1 2.9954e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66442 | 0.66442 | 0.66442 | 0.0 | 88.04 Neigh | 0.0037937 | 0.0037937 | 0.0037937 | 0.0 | 0.50 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 2.74 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.06495 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731597 -507.89809 -507.89809 -125.63104 -76.036085 -109.43532 -191.42173 -507.89809 0 731600 -507.89822 -507.89822 199.17349 -60.551462 278.65995 379.41198 -507.89822 0 731700 -507.89833 -507.89833 0.80737709 2.5998685 -0.98516067 0.80742342 -507.89833 0 731800 -507.89833 -507.89833 -2.3899482 -3.9619548 -3.3484752 0.14058545 -507.89833 0 731900 -507.89833 -507.89833 -0.47530236 -0.35799138 -0.2392282 -0.8286875 -507.89833 0 732000 -507.89833 -507.89833 0.011375822 -0.23015352 0.34313291 -0.078851921 -507.89833 0 732100 -507.89833 -507.89833 2.0401461e-05 0.00017846957 0.00068887571 -0.0008061409 -507.89833 0 732200 -507.89833 -507.89833 2.5915882e-05 -0.00010036469 -1.2401289e-05 0.00019051363 -507.89833 0 732300 -507.89833 -507.89833 3.1431146e-07 5.8314801e-07 1.3163983e-06 -9.5661189e-07 -507.89833 0 732400 -507.89833 -507.89833 -3.320409e-08 1.9229912e-10 -1.7830736e-09 -9.8021495e-08 -507.89833 0 732454 -507.89833 -507.89833 1.078516e-09 -3.9352827e-10 3.316388e-09 3.1268824e-10 -507.89833 0 Loop time of 0.892027 on 1 procs for 857 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 = -507.898094257 -507.898328541 -507.898328541 Force two-norm initial, final = 0.195607 2.897e-12 Force max component initial, final = 0.151152 2.61845e-12 Final line search alpha, max atom move = 1 2.61845e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77669 | 0.77669 | 0.77669 | 0.0 | 87.07 Neigh | 0.012877 | 0.012877 | 0.012877 | 0.0 | 1.44 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 2.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.07653 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732454 -507.92024 -507.92024 -211.45243 -70.252399 -197.44114 -366.66376 -507.92024 0 732500 -507.921 -507.921 -3.7857728 -16.773996 -4.6369375 10.053615 -507.921 0 732600 -507.92103 -507.92103 -3.5213676 -3.2018269 -5.7442208 -1.618055 -507.92103 0 732700 -507.92103 -507.92103 1.9270399 2.322309 2.8358245 0.62298629 -507.92103 0 732800 -507.92103 -507.92103 0.80326667 -0.15611247 0.55476547 2.011147 -507.92103 0 732900 -507.92103 -507.92103 -0.060205801 -0.036181705 -0.054173091 -0.090262608 -507.92103 0 733000 -507.92103 -507.92103 -0.0011075569 -0.0064083115 -0.0032076889 0.0062933296 -507.92103 0 733083 -507.92103 -507.92103 0.00062598018 0.00085701554 0.0022970062 -0.0012760812 -507.92103 0 Loop time of 0.681771 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.9202413 -507.921029033 -507.921029033 Force two-norm initial, final = 0.354055 2.19338e-06 Force max component initial, final = 0.289496 1.81325e-06 Final line search alpha, max atom move = 1 1.81325e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57877 | 0.57877 | 0.57877 | 0.0 | 84.89 Neigh | 0.025091 | 0.025091 | 0.025091 | 0.0 | 3.68 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.05711 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733083 -507.96344 -507.96344 -260.75843 -15.013839 -279.50765 -487.75381 -507.96344 0 733100 -507.96466 -507.96466 -17.096994 -29.577356 -0.29051522 -21.423111 -507.96466 0 733200 -507.96485 -507.96485 11.219335 11.242234 25.155389 -2.7396178 -507.96485 0 733300 -507.96486 -507.96486 4.6082489 1.174335 -2.2294162 14.879828 -507.96486 0 733400 -507.96487 -507.96487 1.9345639 2.0584912 1.7360882 2.0091124 -507.96487 0 733500 -507.96487 -507.96487 0.061998166 0.087091317 -0.10894743 0.20785061 -507.96487 0 733600 -507.96487 -507.96487 0.020113257 0.0048791367 -0.0054147922 0.060875426 -507.96487 0 733700 -507.96487 -507.96487 0.011941747 0.011941302 -0.014139699 0.038023639 -507.96487 0 733800 -507.96487 -507.96487 5.461846e-06 -8.8486939e-06 3.3258585e-05 -8.0243533e-06 -507.96487 0 733900 -507.96487 -507.96487 4.1812413e-08 2.3472203e-07 -2.271991e-08 -8.6564879e-08 -507.96487 0 734000 -507.96487 -507.96487 -4.3796868e-08 -4.1122403e-08 -3.0737687e-08 -5.9530513e-08 -507.96487 0 734020 -507.96487 -507.96487 -1.0464633e-08 -2.346789e-08 -5.690372e-09 -2.2356378e-09 -507.96487 0 Loop time of 1.00566 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.963438831 -507.96486556 -507.96486556 Force two-norm initial, final = 0.472408 1.95786e-11 Force max component initial, final = 0.385024 1.85205e-11 Final line search alpha, max atom move = 1 1.85205e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80517 | 0.80517 | 0.80517 | 0.0 | 80.06 Neigh | 0.089602 | 0.089602 | 0.089602 | 0.0 | 8.91 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 3.12 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.09 Other | | 0.07842 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 185 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 : 734020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734020 -508.02344 -508.02344 -192.73074 195.935 -350.66559 -423.46164 -508.02344 0 734100 -508.02459 -508.02459 -12.758189 -11.200978 -12.17904 -14.894548 -508.02459 0 734200 -508.02462 -508.02462 -8.4538113 -8.9864311 -16.438251 0.063247907 -508.02462 0 734300 -508.02462 -508.02462 0.65675131 2.8573448 0.32012412 -1.2072149 -508.02462 0 734400 -508.02462 -508.02462 -0.13659249 -0.044956284 -0.089798416 -0.27502277 -508.02462 0 734500 -508.02462 -508.02462 -0.44534472 -0.35348499 -0.51880857 -0.46374061 -508.02462 0 734600 -508.02462 -508.02462 -0.061188542 -0.37055566 0.053370309 0.13361973 -508.02462 0 734700 -508.02462 -508.02462 -0.035587403 -0.036179574 -0.034134289 -0.036448346 -508.02462 0 734800 -508.02462 -508.02462 0.00035276796 -6.4732669e-06 0.00070725346 0.00035752369 -508.02462 0 734900 -508.02462 -508.02462 1.2601941e-06 1.9074301e-06 6.2965627e-07 1.2434959e-06 -508.02462 0 735000 -508.02462 -508.02462 6.740766e-08 4.3528821e-08 6.7693748e-08 9.1000413e-08 -508.02462 0 735100 -508.02462 -508.02462 2.7741735e-09 3.6178094e-09 3.9630891e-09 7.416219e-10 -508.02462 0 735106 -508.02462 -508.02462 1.2560324e-09 -2.574252e-09 -9.7765382e-10 7.320003e-09 -508.02462 0 Loop time of 1.19056 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.023443703 -508.024621108 -508.024621108 Force two-norm initial, final = 0.485895 7.06638e-12 Force max component initial, final = 0.334188 5.77676e-12 Final line search alpha, max atom move = 1 5.77676e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99793 | 0.99793 | 0.99793 | 0.0 | 83.82 Neigh | 0.058197 | 0.058197 | 0.058197 | 0.0 | 4.89 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 2.91 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.09 Other | | 0.09848 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735106 -508.08512 -508.08512 -19.879362 519.10748 -404.94101 -173.80456 -508.08512 0 735200 -508.08553 -508.08553 0.40886917 1.7750739 2.9846068 -3.5330732 -508.08553 0 735300 -508.08553 -508.08553 0.51196446 0.29658254 -0.11963269 1.3589435 -508.08553 0 735400 -508.08553 -508.08553 -1.5632583 -1.474221 -1.7908355 -1.4247183 -508.08553 0 735500 -508.08553 -508.08553 0.0033708324 -0.0024727194 0.0087506314 0.0038345853 -508.08553 0 735600 -508.08553 -508.08553 0.00010802174 -0.0011973355 -6.7165271e-05 0.001588566 -508.08553 0 735700 -508.08553 -508.08553 1.3424859e-06 6.0881672e-06 7.0082576e-07 -2.7615352e-06 -508.08553 0 735800 -508.08553 -508.08553 5.2182219e-09 3.0757304e-09 1.2964251e-08 -3.8531611e-10 -508.08553 0 735805 -508.08553 -508.08553 -3.2842912e-08 -7.6372269e-08 1.2449324e-08 -3.4605791e-08 -508.08553 0 Loop time of 0.705656 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.085117443 -508.085529108 -508.085529108 Force two-norm initial, final = 0.545035 7.18848e-11 Force max component initial, final = 0.409596 6.02433e-11 Final line search alpha, max atom move = 1 6.02433e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61074 | 0.61074 | 0.61074 | 0.0 | 86.55 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.12 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 2.81 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.05932 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735805 -508.1343 -508.1343 28.07357 642.38686 -447.00815 -111.158 -508.1343 0 735900 -508.13459 -508.13459 5.3250436 5.6089127 2.1454802 8.220738 -508.13459 0 736000 -508.13459 -508.13459 -0.74961165 0.99398723 -2.4093908 -0.83343142 -508.13459 0 736100 -508.13459 -508.13459 -0.88413097 -0.27361269 -1.8464968 -0.53228344 -508.13459 0 736200 -508.13459 -508.13459 -0.025063448 -0.024677436 0.00093849211 -0.051451401 -508.13459 0 736300 -508.13459 -508.13459 -6.6743017e-05 -7.1352635e-05 -7.9466913e-05 -4.9409504e-05 -508.13459 0 736400 -508.13459 -508.13459 -8.2209681e-08 -3.5895341e-07 -1.0629018e-06 1.1752262e-06 -508.13459 0 736500 -508.13459 -508.13459 -3.1474296e-09 -1.0093123e-09 -1.055569e-09 -7.3774075e-09 -508.13459 0 Loop time of 0.73868 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13430329 -508.134590023 -508.134590023 Force two-norm initial, final = 0.627112 7.94611e-12 Force max component initial, final = 0.50685 5.82119e-12 Final line search alpha, max atom move = 1 5.82119e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6405 | 0.6405 | 0.6405 | 0.0 | 86.71 Neigh | 0.013413 | 0.013413 | 0.013413 | 0.0 | 1.82 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06311 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 736500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736500 -508.16546 -508.16546 -13.999462 624.50093 -471.63713 -194.86219 -508.16546 0 736600 -508.16582 -508.16582 -5.3624572 -11.343754 -16.870347 12.12673 -508.16582 0 736700 -508.16583 -508.16583 0.46298275 4.2780656 3.7807783 -6.6698957 -508.16583 0 736800 -508.16583 -508.16583 1.4355978 0.13325409 0.73625551 3.4372837 -508.16583 0 736900 -508.16583 -508.16583 -0.18768643 -0.095692051 -0.30452286 -0.16284439 -508.16583 0 737000 -508.16583 -508.16583 0.0043460063 -0.062845016 -0.0066883487 0.082571384 -508.16583 0 737100 -508.16583 -508.16583 0.00014093632 -2.3345258e-05 0.00017976455 0.00026638968 -508.16583 0 737200 -508.16583 -508.16583 2.5355715e-05 3.4713186e-05 1.6316299e-05 2.503766e-05 -508.16583 0 737300 -508.16583 -508.16583 1.3179865e-09 2.3842823e-09 2.5131968e-09 -9.4351959e-10 -508.16583 0 737311 -508.16583 -508.16583 1.8656052e-10 -3.6319962e-09 9.9976032e-10 3.1919174e-09 -508.16583 0 Loop time of 0.924511 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.165459363 -508.16583369 -508.16583369 Force two-norm initial, final = 0.640215 7.91964e-12 Force max component initial, final = 0.492736 2.86465e-12 Final line search alpha, max atom move = 1 2.86465e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7198 | 0.7198 | 0.7198 | 0.0 | 77.86 Neigh | 0.10287 | 0.10287 | 0.10287 | 0.0 | 11.13 Comm | 0.029853 | 0.029853 | 0.029853 | 0.0 | 3.23 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.07098 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 206 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 : 737311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737311 -508.17675 -508.17675 -52.040789 571.06493 -474.83293 -252.35437 -508.17675 0 737400 -508.17715 -508.17715 -14.090826 -5.7689406 -11.421795 -25.081741 -508.17715 0 737500 -508.17716 -508.17716 -0.65656385 0.22479838 -1.8629224 -0.33156754 -508.17716 0 737600 -508.17716 -508.17716 0.20811369 1.597942 -1.7369417 0.76334082 -508.17716 0 737700 -508.17716 -508.17716 -0.0052426487 -0.0088144022 -0.0010153416 -0.0058982024 -508.17716 0 737800 -508.17716 -508.17716 -0.00013861336 -0.00017573012 -0.00015616117 -8.3948773e-05 -508.17716 0 737900 -508.17716 -508.17716 -9.5039075e-07 1.2190524e-07 -2.1672084e-06 -8.0586912e-07 -508.17716 0 737966 -508.17716 -508.17716 -4.1890352e-09 6.4919114e-10 1.2724491e-09 -1.4488746e-08 -508.17716 0 Loop time of 0.743444 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.176746151 -508.177158403 -508.177158403 Force two-norm initial, final = 0.622665 1.47308e-11 Force max component initial, final = 0.450556 1.14319e-11 Final line search alpha, max atom move = 1 1.14319e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61046 | 0.61046 | 0.61046 | 0.0 | 82.11 Neigh | 0.048166 | 0.048166 | 0.048166 | 0.0 | 6.48 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 3.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06151 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737966 -508.16691 -508.16691 -37.459242 524.16933 -456.07729 -180.46977 -508.16691 0 738000 -508.1671 -508.1671 -30.331657 -39.503548 -26.600836 -24.890587 -508.1671 0 738100 -508.16712 -508.16712 1.3604693 0.071621924 2.9133506 1.0964353 -508.16712 0 738200 -508.16712 -508.16712 0.48560025 0.32652773 -0.014097195 1.1443702 -508.16712 0 738300 -508.16712 -508.16712 0.087120615 0.16929585 0.075377409 0.01668859 -508.16712 0 738400 -508.16712 -508.16712 -0.0057376753 -0.010024465 -0.022946913 0.015758353 -508.16712 0 738500 -508.16712 -508.16712 -0.00025725916 -3.3047371e-05 -0.00088390111 0.000145171 -508.16712 0 738600 -508.16712 -508.16712 -8.5736047e-05 -6.7122023e-05 3.5206072e-06 -0.00019360672 -508.16712 0 738700 -508.16712 -508.16712 -2.273303e-06 -1.6866449e-06 -2.0793561e-07 -4.9253285e-06 -508.16712 0 738768 -508.16712 -508.16712 -2.4867861e-09 -4.4877797e-09 -4.5336363e-09 1.5610578e-09 -508.16712 0 Loop time of 0.847046 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.166908907 -508.167120989 -508.167120989 Force two-norm initial, final = 0.567509 7.72617e-12 Force max component initial, final = 0.413525 3.57731e-12 Final line search alpha, max atom move = 1 3.57731e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73543 | 0.73543 | 0.73543 | 0.0 | 86.82 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 1.64 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 2.82 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07286 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738768 -508.13424 -508.13424 21.448698 448.04752 -409.97758 26.276158 -508.13424 0 738800 -508.13439 -508.13439 0.26116251 0.2609459 -0.2558476 0.77838922 -508.13439 0 738900 -508.13439 -508.13439 -0.68223629 -0.79379992 -0.71838416 -0.53452479 -508.13439 0 739000 -508.13439 -508.13439 0.11046318 0.13444185 0.089091188 0.10785651 -508.13439 0 739100 -508.13439 -508.13439 0.00011015509 1.4160723e-05 0.00043366365 -0.0001173591 -508.13439 0 739200 -508.13439 -508.13439 -7.0140583e-08 1.3399201e-07 -7.9205926e-08 -2.6520784e-07 -508.13439 0 739300 -508.13439 -508.13439 -2.5657709e-09 2.006824e-09 -1.9194421e-08 9.4902849e-09 -508.13439 0 739334 -508.13439 -508.13439 -2.2190713e-09 -3.0352639e-09 -3.7592148e-09 1.3726496e-10 -508.13439 0 Loop time of 0.572778 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.134241866 -508.13439388 -508.13439388 Force two-norm initial, final = 0.481627 4.39157e-12 Force max component initial, final = 0.353454 2.96626e-12 Final line search alpha, max atom move = 1 2.96626e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50601 | 0.50601 | 0.50601 | 0.0 | 88.34 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.15 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.04949 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 739334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739334 -508.07904 -508.07904 102.28068 305.32314 -326.14513 327.66403 -508.07904 0 739400 -508.07994 -508.07994 2.5957275 2.3600738 3.2682646 2.1588441 -508.07994 0 739500 -508.07995 -508.07995 -0.12605989 -0.38513116 -0.073425501 0.080377006 -508.07995 0 739600 -508.07995 -508.07995 0.053063761 0.20371507 0.046678588 -0.09120237 -508.07995 0 739700 -508.07995 -508.07995 0.00010139751 -0.00074544135 0.0008910562 0.00015857768 -508.07995 0 739800 -508.07995 -508.07995 6.4531989e-09 -7.0761198e-08 5.0320201e-08 3.9800593e-08 -508.07995 0 739900 -508.07995 -508.07995 -5.638855e-09 -4.0151383e-09 -5.585952e-09 -7.3154747e-09 -508.07995 0 739934 -508.07995 -508.07995 -1.1906784e-08 -2.1333333e-08 -3.6460846e-09 -1.0740934e-08 -508.07995 0 Loop time of 0.633899 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.079036913 -508.079951512 -508.079951512 Force two-norm initial, final = 0.456011 1.96269e-11 Force max component initial, final = 0.258493 1.683e-11 Final line search alpha, max atom move = 1 1.683e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5396 | 0.5396 | 0.5396 | 0.0 | 85.12 Neigh | 0.021173 | 0.021173 | 0.021173 | 0.0 | 3.34 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05403 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739934 -508.00575 -508.00575 175.50598 124.0405 -227.56875 630.0462 -508.00575 0 740000 -508.00807 -508.00807 -22.569646 -43.235531 -14.648161 -9.8252458 -508.00807 0 740100 -508.00813 -508.00813 -0.12228609 -1.8127692 -1.3902114 2.8361223 -508.00813 0 740200 -508.00813 -508.00813 -0.16019417 -0.55972825 0.058129547 0.021016201 -508.00813 0 740300 -508.00813 -508.00813 -0.056623606 -0.061943557 -0.058351672 -0.04957559 -508.00813 0 740400 -508.00813 -508.00813 -1.0278026e-05 -7.3428945e-06 -6.6001466e-06 -1.6891037e-05 -508.00813 0 740500 -508.00813 -508.00813 -1.2416802e-08 -1.3267714e-08 -1.5336194e-08 -8.6464969e-09 -508.00813 0 740542 -508.00813 -508.00813 -7.4160909e-10 -9.1032376e-10 1.6469516e-09 -2.9614551e-09 -508.00813 0 Loop time of 0.637137 on 1 procs for 608 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 = -508.005749178 -508.008132142 -508.008132142 Force two-norm initial, final = 0.575354 4.0648e-12 Force max component initial, final = 0.497109 2.33644e-12 Final line search alpha, max atom move = 1 2.33644e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5424 | 0.5424 | 0.5424 | 0.0 | 85.13 Neigh | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.33 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 2.93 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05419 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740542 -507.91962 -507.91962 156.33533 -93.838423 -192.73178 755.57618 -507.91962 0 740600 -507.92248 -507.92248 -27.855101 -0.087051641 -68.458417 -15.019836 -507.92248 0 740700 -507.92252 -507.92252 -2.6227705 -3.1251513 0.82515263 -5.5683128 -507.92252 0 740800 -507.92252 -507.92252 -1.3030322 -0.39294397 -3.0514284 -0.46472416 -507.92252 0 740900 -507.92252 -507.92252 0.45017885 0.71175198 0.42339524 0.21538933 -507.92252 0 741000 -507.92252 -507.92252 0.0053171704 -0.00201748 0.00052655464 0.017442437 -507.92252 0 741100 -507.92252 -507.92252 0.00012507786 -7.6471794e-05 0.0012128631 -0.00076115777 -507.92252 0 741200 -507.92252 -507.92252 -0.00030501673 -5.2552221e-05 -0.00042105789 -0.00044144009 -507.92252 0 741300 -507.92252 -507.92252 -5.7369159e-06 -5.9765493e-06 -6.1985812e-06 -5.0356173e-06 -507.92252 0 741400 -507.92252 -507.92252 1.5897868e-08 2.307252e-08 -8.4500907e-09 3.3071174e-08 -507.92252 0 741458 -507.92252 -507.92252 -5.8890833e-09 6.0109049e-09 4.4613175e-09 -2.8139472e-08 -507.92252 0 Loop time of 0.950346 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.919624891 -507.922523034 -507.922523034 Force two-norm initial, final = 0.66051 2.33986e-11 Force max component initial, final = 0.596295 2.22049e-11 Final line search alpha, max atom move = 1 2.22049e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81432 | 0.81432 | 0.81432 | 0.0 | 85.69 Neigh | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.74 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 2.89 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.08144 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 55 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 : 741458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741458 -507.8207 -507.8207 100.9566 -287.57295 -185.09179 775.53455 -507.8207 0 741500 -507.82337 -507.82337 -40.604739 -55.424876 -27.791519 -38.597821 -507.82337 0 741600 -507.82346 -507.82346 0.18136135 -0.74309262 0.69661087 0.5905658 -507.82346 0 741700 -507.82346 -507.82346 -0.25966107 0.91959896 -1.8902074 0.19162521 -507.82346 0 741800 -507.82346 -507.82346 -0.39033607 -1.9579829 -0.068443493 0.8554182 -507.82346 0 741900 -507.82346 -507.82346 -0.0030594026 0.020424404 0.070678428 -0.10028104 -507.82346 0 742000 -507.82346 -507.82346 -0.0015130276 0.0022714879 -0.018083116 0.011272545 -507.82346 0 742100 -507.82346 -507.82346 0.0018116312 -0.00031460448 0.0070705699 -0.0013210718 -507.82346 0 742200 -507.82346 -507.82346 1.0734381e-05 -0.00022989414 0.00024626065 1.5836637e-05 -507.82346 0 742300 -507.82346 -507.82346 -2.4120711e-09 -2.6214537e-09 1.447418e-09 -6.0621774e-09 -507.82346 0 742400 -507.82346 -507.82346 -1.1113611e-08 -1.1935961e-08 -1.7415896e-08 -3.9889765e-09 -507.82346 0 742435 -507.82346 -507.82346 2.0228781e-09 1.4973675e-09 1.0069674e-09 3.5642993e-09 -507.82346 0 Loop time of 1.00814 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.820697527 -507.82345756 -507.82345756 Force two-norm initial, final = 0.705622 4.69619e-12 Force max component initial, final = 0.61219 2.81316e-12 Final line search alpha, max atom move = 1 2.81316e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86293 | 0.86293 | 0.86293 | 0.0 | 85.60 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 2.61 Comm | 0.029485 | 0.029485 | 0.029485 | 0.0 | 2.92 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08818 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 57 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 : 742435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742435 -507.70997 -507.70997 98.772932 -389.62817 -145.81217 831.75914 -507.70997 0 742500 -507.71302 -507.71302 55.14631 18.007346 57.199038 90.232547 -507.71302 0 742600 -507.71309 -507.71309 -4.4074661 -11.16651 -8.2845981 6.22871 -507.71309 0 742700 -507.71309 -507.71309 0.7325619 0.31086268 -0.22700367 2.1138267 -507.71309 0 742800 -507.71309 -507.71309 -0.23957433 -1.1739189 0.69251945 -0.23732353 -507.71309 0 742900 -507.71309 -507.71309 0.023601706 0.078386552 -0.043038662 0.035457229 -507.71309 0 743000 -507.71309 -507.71309 0.027674637 0.011818916 0.082527933 -0.01132294 -507.71309 0 743100 -507.71309 -507.71309 0.011473253 0.018403429 -0.018520093 0.034536422 -507.71309 0 743200 -507.71309 -507.71309 0.00026957247 0.00025679764 0.00027284921 0.00027907054 -507.71309 0 743300 -507.71309 -507.71309 -5.8258105e-10 -1.7658699e-08 1.8696887e-08 -2.7859309e-09 -507.71309 0 743364 -507.71309 -507.71309 1.6225181e-09 6.8490302e-09 3.4797296e-09 -5.4612055e-09 -507.71309 0 Loop time of 0.985853 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.709974518 -507.713092514 -507.713092514 Force two-norm initial, final = 0.770995 1.36327e-11 Force max component initial, final = 0.6567 5.40971e-12 Final line search alpha, max atom move = 1 5.40971e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 79.51 Neigh | 0.089398 | 0.089398 | 0.089398 | 0.0 | 9.07 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 3.22 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.15 Other | | 0.07932 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 178 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 : 743364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743364 -507.5947 -507.5947 145.91298 -430.50978 -92.581208 960.82992 -507.5947 0 743400 -507.59892 -507.59892 -230.12844 -19.189087 -312.97565 -358.22059 -507.59892 0 743500 -507.59915 -507.59915 6.5101657 2.2733457 13.728607 3.5285444 -507.59915 0 743600 -507.59916 -507.59916 0.9529481 4.1427585 -2.591646 1.3077319 -507.59916 0 743700 -507.59916 -507.59916 1.0327005 1.0838264 0.56995068 1.4443244 -507.59916 0 743800 -507.59916 -507.59916 0.01656625 0.00074502724 -0.039612327 0.088566049 -507.59916 0 743900 -507.59916 -507.59916 0.00027307361 0.0022932473 0.001393171 -0.0028671975 -507.59916 0 744000 -507.59916 -507.59916 5.200069e-06 1.155027e-05 5.7574029e-06 -1.7074655e-06 -507.59916 0 744100 -507.59916 -507.59916 -1.777804e-06 -1.9910547e-06 -1.6777963e-06 -1.6645608e-06 -507.59916 0 744200 -507.59916 -507.59916 -6.4894126e-09 -1.2477521e-08 -5.5171983e-09 -1.473518e-09 -507.59916 0 744226 -507.59916 -507.59916 4.6019622e-08 6.6381468e-08 3.9946576e-08 3.1730824e-08 -507.59916 0 Loop time of 0.849042 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.594698681 -507.599156276 -507.599156276 Force two-norm initial, final = 0.87835 6.62518e-11 Force max component initial, final = 0.758772 5.24483e-11 Final line search alpha, max atom move = 1 5.24483e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72896 | 0.72896 | 0.72896 | 0.0 | 85.86 Neigh | 0.020316 | 0.020316 | 0.020316 | 0.0 | 2.39 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.07379 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744226 -507.56928 -507.56928 -16.458329 52.123929 -292.38383 190.88491 -507.56928 0 744300 -507.56945 -507.56945 0.10541008 13.194512 -6.0484239 -6.8298575 -507.56945 0 744400 -507.56946 -507.56946 0.45805589 1.8036598 0.4790783 -0.90857041 -507.56946 0 744500 -507.56946 -507.56946 -0.085014716 -0.094463994 0.011186137 -0.17176629 -507.56946 0 744600 -507.56946 -507.56946 0.00025940986 0.0043363258 -0.0026171489 -0.00094094735 -507.56946 0 744700 -507.56946 -507.56946 -7.3849342e-07 -6.3242362e-07 -6.0802993e-07 -9.7502671e-07 -507.56946 0 744800 -507.56946 -507.56946 -1.06011e-08 -7.3226832e-09 -1.7140841e-08 -7.3397742e-09 -507.56946 0 744866 -507.56946 -507.56946 8.9619995e-10 1.8003193e-09 5.1689718e-10 3.7138336e-10 -507.56946 0 Loop time of 0.63938 on 1 procs for 640 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 = -507.569276829 -507.56945555 -507.56945555 Force two-norm initial, final = 0.283422 2.99832e-12 Force max component initial, final = 0.230971 1.42216e-12 Final line search alpha, max atom move = 1 1.42216e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55175 | 0.55175 | 0.55175 | 0.0 | 86.30 Neigh | 0.011726 | 0.011726 | 0.011726 | 0.0 | 1.83 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.10 Other | | 0.05652 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744866 -507.45456 -507.45456 126.18213 -504.83319 -94.202205 977.58177 -507.45456 0 744900 -507.4593 -507.4593 -8.7756602 -9.6143548 0.12325387 -16.83588 -507.4593 0 745000 -507.45963 -507.45963 -0.57264033 2.5757939 1.6906007 -5.9843156 -507.45963 0 745100 -507.45963 -507.45963 0.86786138 0.50940672 0.075085465 2.0190919 -507.45963 0 745200 -507.45963 -507.45963 0.89718886 0.91994614 0.78011474 0.99150571 -507.45963 0 745300 -507.45963 -507.45963 -0.44452331 -0.38345431 -0.47636129 -0.47375434 -507.45963 0 745400 -507.45963 -507.45963 -0.27612931 -0.32059939 -0.067025053 -0.44076347 -507.45963 0 745500 -507.45963 -507.45963 -0.045005469 0.0077223632 -0.010452338 -0.13228643 -507.45963 0 745600 -507.45963 -507.45963 -0.042196835 -0.068158734 -0.0084464796 -0.049985292 -507.45963 0 745700 -507.45963 -507.45963 -3.7804649e-05 -0.00021997104 -2.8470925e-05 0.00013502802 -507.45963 0 745800 -507.45963 -507.45963 -6.258487e-06 -3.8623339e-07 -1.2791356e-05 -5.5978719e-06 -507.45963 0 745900 -507.45963 -507.45963 2.5811913e-09 7.8164086e-10 -1.0885356e-09 8.0504687e-09 -507.45963 0 746000 -507.45963 -507.45963 1.5109943e-08 2.9013076e-08 -2.2785832e-09 1.8595336e-08 -507.45963 0 746100 -507.45963 -507.45963 3.2893541e-09 4.1223083e-09 3.4267396e-09 2.3190145e-09 -507.45963 0 746112 -507.45963 -507.45963 -2.1085417e-09 -4.4204167e-09 -3.855256e-10 -1.5196829e-09 -507.45963 0 Loop time of 1.22928 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.454556367 -507.459630622 -507.459630622 Force two-norm initial, final = 0.92122 4.26542e-12 Force max component initial, final = 0.772283 3.49398e-12 Final line search alpha, max atom move = 1 3.49398e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 85.53 Neigh | 0.032737 | 0.032737 | 0.032737 | 0.0 | 2.66 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 2.96 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.10 Other | | 0.1073 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746112 -507.35568 -507.35568 8.3537768 -612.04438 -127.0208 764.1265 -507.35568 0 746200 -507.3591 -507.3591 23.061383 54.109997 26.234208 -11.160056 -507.3591 0 746300 -507.35917 -507.35917 -1.3404409 -0.65959848 14.010082 -17.371806 -507.35917 0 746400 -507.35917 -507.35917 -2.6123021 0.38345453 -0.050048335 -8.1703126 -507.35917 0 746500 -507.35917 -507.35917 -0.10728052 0.72375237 0.064714169 -1.1103081 -507.35917 0 746600 -507.35917 -507.35917 0.014642534 0.082787861 0.26452063 -0.30338089 -507.35917 0 746700 -507.35917 -507.35917 0.026226162 0.053052199 0.51759859 -0.4919723 -507.35917 0 746800 -507.35917 -507.35917 0.11659943 0.38419459 0.095506431 -0.12990274 -507.35917 0 746900 -507.35917 -507.35917 -0.022043746 0.011050417 0.02275923 -0.099940886 -507.35917 0 747000 -507.35917 -507.35917 0.010528564 0.014134276 0.0084469631 0.0090044532 -507.35917 0 747100 -507.35917 -507.35917 -0.011162314 -0.0054838281 -0.016732523 -0.011270592 -507.35917 0 747200 -507.35917 -507.35917 -6.7313647e-05 6.1760059e-05 -0.00025731786 -6.3831391e-06 -507.35917 0 747300 -507.35917 -507.35917 -1.6720294e-08 1.2279653e-08 1.306421e-07 -1.9308263e-07 -507.35917 0 747400 -507.35917 -507.35917 2.2236358e-08 4.1242929e-08 -1.8636335e-08 4.4102479e-08 -507.35917 0 747433 -507.35917 -507.35917 -1.5219108e-09 -3.9207879e-09 3.073797e-09 -3.7187415e-09 -507.35917 0 Loop time of 1.38277 on 1 procs for 1321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.355683702 -507.359174996 -507.359174996 Force two-norm initial, final = 0.819766 6.54446e-12 Force max component initial, final = 0.60387 3.0999e-12 Final line search alpha, max atom move = 1 3.0999e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 82.31 Neigh | 0.083107 | 0.083107 | 0.083107 | 0.0 | 6.01 Comm | 0.042788 | 0.042788 | 0.042788 | 0.0 | 3.09 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.10 Other | | 0.1172 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 180 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 : 747433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747433 -507.26661 -507.26661 -66.273352 -633.09576 -149.45918 583.73488 -507.26661 0 747500 -507.26887 -507.26887 -18.086315 -3.2002226 -25.957966 -25.100756 -507.26887 0 747600 -507.26892 -507.26892 -3.839295 -7.6778372 0.38126135 -4.2213092 -507.26892 0 747700 -507.26892 -507.26892 -0.070049501 -0.10246227 -0.088047081 -0.019639149 -507.26892 0 747800 -507.26892 -507.26892 -0.034466128 -0.08454904 0.029419262 -0.048268606 -507.26892 0 747900 -507.26892 -507.26892 0.00015667181 6.5811484e-06 0.00031458246 0.00014885181 -507.26892 0 748000 -507.26892 -507.26892 -3.1025529e-08 -3.005923e-07 1.8983528e-07 1.7680432e-08 -507.26892 0 748016 -507.26892 -507.26892 7.2772377e-08 2.4421253e-07 -4.8582008e-07 4.5992468e-07 -507.26892 0 Loop time of 0.610816 on 1 procs for 583 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 = -507.26660973 -507.268920086 -507.268920086 Force two-norm initial, final = 0.721732 5.64519e-10 Force max component initial, final = 0.500447 3.84061e-10 Final line search alpha, max atom move = 1 3.84061e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 81.08 Neigh | 0.044956 | 0.044956 | 0.044956 | 0.0 | 7.36 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 3.15 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05062 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 92 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 : 748016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748016 -507.18955 -507.18955 -93.961463 -572.45479 -155.31136 445.88176 -507.18955 0 748100 -507.19103 -507.19103 6.7028052 6.8469612 6.5003717 6.7610826 -507.19103 0 748200 -507.19103 -507.19103 0.33906801 -0.29207516 0.37375724 0.93552197 -507.19103 0 748300 -507.19103 -507.19103 0.48272355 0.45065114 0.95411883 0.043400678 -507.19103 0 748400 -507.19103 -507.19103 -0.011283987 -0.01758526 -0.015152729 -0.0011139715 -507.19103 0 748500 -507.19103 -507.19103 -5.4167152e-05 -0.00014138083 0.00040767683 -0.00042879746 -507.19103 0 748600 -507.19103 -507.19103 -1.8296265e-08 -1.0995681e-07 1.5855002e-07 -1.03482e-07 -507.19103 0 748700 -507.19103 -507.19103 2.5091937e-08 2.5648394e-08 2.9785241e-08 1.9842177e-08 -507.19103 0 748740 -507.19103 -507.19103 -9.203792e-09 -6.4725889e-09 -1.2328647e-08 -8.8101405e-09 -507.19103 0 Loop time of 0.726339 on 1 procs for 724 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 = -507.189551136 -507.191033782 -507.191033782 Force two-norm initial, final = 0.610521 1.33696e-11 Force max component initial, final = 0.452593 9.74783e-12 Final line search alpha, max atom move = 1 9.74783e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62031 | 0.62031 | 0.62031 | 0.0 | 85.40 Neigh | 0.020633 | 0.020633 | 0.020633 | 0.0 | 2.84 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 2.97 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.10 Other | | 0.06297 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748740 -507.12731 -507.12731 -80.115762 -434.20796 -149.70645 343.56712 -507.12731 0 748800 -507.1282 -507.1282 -3.5529892 2.7536621 -1.3789031 -12.033726 -507.1282 0 748900 -507.12822 -507.12822 -0.14405554 0.49519002 0.59810115 -1.5254578 -507.12822 0 749000 -507.12822 -507.12822 -0.086316243 -0.05552322 -0.12597044 -0.07745507 -507.12822 0 749100 -507.12822 -507.12822 0.025327905 0.024798098 0.026443237 0.024742379 -507.12822 0 749200 -507.12822 -507.12822 8.8049688e-08 2.6970573e-07 2.8344107e-07 -2.8899774e-07 -507.12822 0 749300 -507.12822 -507.12822 -2.673894e-09 -1.7519692e-09 -2.7161969e-09 -3.5535158e-09 -507.12822 0 749400 -507.12822 -507.12822 -1.0425783e-08 -9.6438977e-09 -2.8800555e-08 7.1671033e-09 -507.12822 0 749462 -507.12822 -507.12822 -6.2617699e-09 -4.6693496e-09 -8.7397893e-09 -5.3761709e-09 -507.12822 0 Loop time of 0.743753 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.127314161 -507.128218781 -507.128218781 Force two-norm initial, final = 0.472335 9.1143e-12 Force max component initial, final = 0.343339 6.91121e-12 Final line search alpha, max atom move = 1 6.91121e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63247 | 0.63247 | 0.63247 | 0.0 | 85.04 Neigh | 0.024946 | 0.024946 | 0.024946 | 0.0 | 3.35 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.06371 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749462 -507.08244 -507.08244 -42.093821 -250.08995 -136.07661 259.8851 -507.08244 0 749500 -507.08291 -507.08291 5.7812248 2.2589269 9.8499181 5.2348294 -507.08291 0 749600 -507.08293 -507.08293 -0.41633175 -0.4743329 0.97200307 -1.7466654 -507.08293 0 749700 -507.08293 -507.08293 0.29700955 -0.79217158 -0.34780517 2.0310054 -507.08293 0 749800 -507.08293 -507.08293 -0.55390629 -0.069553614 -0.5652345 -1.0269308 -507.08293 0 749900 -507.08293 -507.08293 -0.0018380974 -0.0013643077 -0.00388457 -0.00026541464 -507.08293 0 749911 -507.08293 -507.08293 0.0043811426 -0.0082683769 0.011203349 0.010208456 -507.08293 0 Loop time of 0.464552 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.08244408 -507.082934279 -507.082934279 Force two-norm initial, final = 0.319552 1.47716e-05 Force max component initial, final = 0.20552 8.8605e-06 Final line search alpha, max atom move = 1 8.8605e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39775 | 0.39775 | 0.39775 | 0.0 | 85.62 Neigh | 0.01296 | 0.01296 | 0.01296 | 0.0 | 2.79 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 2.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.03983 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749911 -507.05625 -507.05625 -5.2525309 -87.880267 -102.59589 174.71856 -507.05625 0 750000 -507.05645 -507.05645 0.056779164 -0.012347207 0.69685464 -0.51416994 -507.05645 0 750100 -507.05645 -507.05645 -0.10933967 -0.19491226 0.10481052 -0.23791727 -507.05645 0 750200 -507.05645 -507.05645 -0.047166706 -0.019795627 -0.10336504 -0.01833945 -507.05645 0 750300 -507.05645 -507.05645 0.0048917482 -0.004005547 0.013228674 0.0054521179 -507.05645 0 750400 -507.05645 -507.05645 8.3650418e-08 1.8051293e-06 -1.4885402e-06 -6.5637864e-08 -507.05645 0 750500 -507.05645 -507.05645 -7.6123682e-09 -1.7368944e-08 -2.4936117e-08 1.9467957e-08 -507.05645 0 750516 -507.05645 -507.05645 -2.4721925e-08 8.9367813e-08 -1.9833932e-08 -1.4369966e-07 -507.05645 0 Loop time of 0.607531 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.05625422 -507.056447536 -507.056447536 Force two-norm initial, final = 0.184127 1.36935e-10 Force max component initial, final = 0.138184 1.13651e-10 Final line search alpha, max atom move = 1 1.13651e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52749 | 0.52749 | 0.52749 | 0.0 | 86.82 Neigh | 0.0097969 | 0.0097969 | 0.0097969 | 0.0 | 1.61 Comm | 0.017284 | 0.017284 | 0.017284 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.05225 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750516 -507.04816 -507.04816 11.716885 11.383988 -50.435677 74.202344 -507.04816 0 750600 -507.04818 -507.04818 -0.47692525 0.021418869 -0.62256621 -0.82962841 -507.04818 0 750700 -507.04818 -507.04818 -0.082269875 0.030936409 0.00074163745 -0.27848767 -507.04818 0 750800 -507.04818 -507.04818 -0.0018865175 0.010126796 0.00083468584 -0.016621034 -507.04818 0 750900 -507.04818 -507.04818 -3.6886205e-05 0.00039596955 0.00036098706 -0.00086761522 -507.04818 0 750985 -507.04818 -507.04818 -5.1827542e-08 -8.1409283e-08 -2.4331088e-08 -4.9742253e-08 -507.04818 0 Loop time of 0.472271 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.048156492 -507.048181941 -507.048181941 Force two-norm initial, final = 0.0740867 8.29931e-11 Force max component initial, final = 0.058691 6.43928e-11 Final line search alpha, max atom move = 1 6.43928e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41217 | 0.41217 | 0.41217 | 0.0 | 87.27 Neigh | 0.0051425 | 0.0051425 | 0.0051425 | 0.0 | 1.09 Comm | 0.013359 | 0.013359 | 0.013359 | 0.0 | 2.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.10 Other | | 0.04105 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750985 -507.05794 -507.05794 28.974335 113.49462 6.7064227 -33.278035 -507.05794 0 751000 -507.05797 -507.05797 3.9903194 -19.212191 11.296464 19.886685 -507.05797 0 751100 -507.05797 -507.05797 -0.8329451 -2.1553504 0.20756188 -0.55104675 -507.05797 0 751200 -507.05797 -507.05797 -0.0068801424 -0.24456494 0.57072541 -0.34680089 -507.05797 0 751300 -507.05797 -507.05797 0.13661277 0.23397811 0.24695813 -0.07109792 -507.05797 0 751400 -507.05797 -507.05797 0.00077025102 0.0052936161 0.039858964 -0.042841827 -507.05797 0 751500 -507.05797 -507.05797 1.8629332e-05 1.0790135e-05 2.9600228e-06 4.2137839e-05 -507.05797 0 751600 -507.05797 -507.05797 -2.3618839e-07 1.1992923e-06 -1.5393641e-07 -1.7539211e-06 -507.05797 0 751660 -507.05797 -507.05797 -1.1104591e-08 -6.6311142e-08 -2.2581547e-08 5.5578915e-08 -507.05797 0 Loop time of 0.666638 on 1 procs for 675 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 = -507.057938678 -507.05796907 -507.05796907 Force two-norm initial, final = 0.0971801 7.08975e-11 Force max component initial, final = 0.0897731 5.24492e-11 Final line search alpha, max atom move = 1 5.24492e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58646 | 0.58646 | 0.58646 | 0.0 | 87.97 Neigh | 0.0029829 | 0.0029829 | 0.0029829 | 0.0 | 0.45 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 2.79 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05777 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751660 -507.08746 -507.08746 30.828664 201.56972 53.930052 -163.01379 -507.08746 0 751700 -507.08768 -507.08768 -26.273104 -28.051209 -22.882695 -27.885408 -507.08768 0 751800 -507.08769 -507.08769 -0.080551349 -2.4430321 2.590051 -0.38867294 -507.08769 0 751900 -507.08769 -507.08769 0.021833954 -0.075802924 0.06691822 0.074386565 -507.08769 0 752000 -507.08769 -507.08769 0.0019347132 0.0053713156 -0.010469978 0.010902802 -507.08769 0 752100 -507.08769 -507.08769 2.0745624e-08 -2.5894745e-06 1.868866e-06 7.828454e-07 -507.08769 0 752200 -507.08769 -507.08769 2.8220044e-08 5.4768831e-08 3.6498875e-09 2.6241414e-08 -507.08769 0 752273 -507.08769 -507.08769 -6.0347578e-09 -5.4343246e-09 -8.294579e-09 -4.3753697e-09 -507.08769 0 Loop time of 0.607732 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.087458755 -507.087693132 -507.087693132 Force two-norm initial, final = 0.219558 9.32432e-12 Force max component initial, final = 0.159438 6.56058e-12 Final line search alpha, max atom move = 1 6.56058e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51841 | 0.51841 | 0.51841 | 0.0 | 85.30 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 3.28 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.05111 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752273 -507.13796 -507.13796 42.7636 340.61351 80.275317 -292.59802 -507.13796 0 752300 -507.13852 -507.13852 -61.510534 -98.740348 -71.474749 -14.316504 -507.13852 0 752400 -507.13858 -507.13858 2.8258237 4.9147133 2.2259342 1.3368236 -507.13858 0 752500 -507.13858 -507.13858 -0.10236285 -0.10315263 -0.11584662 -0.088089319 -507.13858 0 752600 -507.13858 -507.13858 -0.00048724924 0.00047077498 -0.00056120617 -0.0013713165 -507.13858 0 752700 -507.13858 -507.13858 -2.0794805e-08 9.9808465e-09 -1.4852905e-07 7.6163792e-08 -507.13858 0 752800 -507.13858 -507.13858 1.1802902e-09 1.7258111e-08 9.3735319e-09 -2.3090773e-08 -507.13858 0 752825 -507.13858 -507.13858 -2.5422647e-09 -8.9250305e-09 -3.4523197e-09 4.7505562e-09 -507.13858 0 Loop time of 0.617693 on 1 procs for 552 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 = -507.137960766 -507.138581652 -507.138581652 Force two-norm initial, final = 0.375546 1.36926e-11 Force max component initial, final = 0.2694 7.05763e-12 Final line search alpha, max atom move = 1 7.05763e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52362 | 0.52362 | 0.52362 | 0.0 | 84.77 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 3.48 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.0538 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752825 -507.20852 -507.20852 52.636374 482.45214 94.226897 -418.76992 -507.20852 0 752900 -507.20967 -507.20967 -4.0296899 -6.9643623 -8.9338158 3.8091082 -507.20967 0 753000 -507.20969 -507.20969 -1.0180314 -2.5901228 0.23296134 -0.69693262 -507.20969 0 753100 -507.20969 -507.20969 0.022921115 0.017360645 -0.0030344636 0.054437165 -507.20969 0 753200 -507.20969 -507.20969 7.3586153e-05 0.0075956897 -0.0035679109 -0.0038070204 -507.20969 0 753290 -507.20969 -507.20969 9.575948e-06 7.2535601e-06 9.7212486e-06 1.1753035e-05 -507.20969 0 Loop time of 0.48241 on 1 procs for 465 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 = -507.20852441 -507.209686931 -507.209686931 Force two-norm initial, final = 0.529826 1.35159e-08 Force max component initial, final = 0.381538 9.29515e-09 Final line search alpha, max atom move = 1 9.29515e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41017 | 0.41017 | 0.41017 | 0.0 | 85.03 Neigh | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.60 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 2.92 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.09 Other | | 0.0403 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753290 -507.29691 -507.29691 45.717295 581.97128 103.01799 -547.83738 -507.29691 0 753300 -507.29844 -507.29844 -86.817179 -257.68143 -218.72261 215.95251 -507.29844 0 753400 -507.29876 -507.29876 -44.560462 -35.21261 -30.554501 -67.914275 -507.29876 0 753500 -507.29878 -507.29878 0.44771196 0.8470366 0.42016275 0.075936526 -507.29878 0 753600 -507.29879 -507.29879 0.001863703 -0.025099119 0.012754224 0.017936003 -507.29879 0 753700 -507.29879 -507.29879 -0.00077234804 -0.00078279894 -0.00073112887 -0.00080311632 -507.29879 0 753800 -507.29879 -507.29879 2.4868502e-09 2.4161486e-08 -2.0629361e-08 3.928426e-09 -507.29879 0 753839 -507.29879 -507.29879 8.3914016e-10 7.2497553e-09 -1.6869119e-09 -3.0454229e-09 -507.29879 0 Loop time of 0.659373 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 = energy tolerance Energy initial, next-to-last, final = -507.296914485 -507.298785283 -507.298785283 Force two-norm initial, final = 0.661604 9.79477e-12 Force max component initial, final = 0.46017 5.73046e-12 Final line search alpha, max atom move = 1 5.73046e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52873 | 0.52873 | 0.52873 | 0.0 | 80.19 Neigh | 0.054334 | 0.054334 | 0.054334 | 0.0 | 8.24 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 3.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05461 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753839 -507.40055 -507.40055 7.6635226 619.7056 100.84404 -697.55907 -507.40055 0 753900 -507.40333 -507.40333 -6.8627885 -8.245997 -15.848087 3.5057188 -507.40333 0 754000 -507.40338 -507.40338 0.38307347 -0.6304268 -0.038137045 1.8177843 -507.40338 0 754100 -507.40338 -507.40338 -0.27680082 -0.66766511 0.6537356 -0.81647295 -507.40338 0 754200 -507.40338 -507.40338 0.59148024 0.41257824 0.8957457 0.46611678 -507.40338 0 754300 -507.40338 -507.40338 0.020411024 0.026984853 -0.0561652 0.090413418 -507.40338 0 754400 -507.40338 -507.40338 0.00069851103 -0.00050317471 0.0012613931 0.0013373148 -507.40338 0 754500 -507.40338 -507.40338 0.00034782122 0.00055085755 0.00034974148 0.00014286462 -507.40338 0 754600 -507.40338 -507.40338 -1.1791194e-06 -1.0950011e-06 -1.2345414e-06 -1.2078156e-06 -507.40338 0 754700 -507.40338 -507.40338 -2.4315904e-08 -2.1978141e-08 -1.4215644e-08 -3.6753926e-08 -507.40338 0 754787 -507.40338 -507.40338 -3.1684012e-09 1.3943484e-09 -4.5529733e-09 -6.3465786e-09 -507.40338 0 Loop time of 0.960238 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.400546589 -507.403375925 -507.403375925 Force two-norm initial, final = 0.772895 6.40331e-12 Force max component initial, final = 0.551463 5.01779e-12 Final line search alpha, max atom move = 1 5.01779e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82642 | 0.82642 | 0.82642 | 0.0 | 86.06 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.70 Comm | 0.027385 | 0.027385 | 0.027385 | 0.0 | 2.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.09 Other | | 0.07944 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754787 -507.51765 -507.51765 -76.937247 587.62164 83.74299 -902.17637 -507.51765 0 754800 -507.521 -507.521 -264.78504 -217.5362 -388.27734 -188.54159 -507.521 0 754900 -507.52189 -507.52189 7.7325569 32.541188 -10.25651 0.9129929 -507.52189 0 755000 -507.52191 -507.52191 0.44445619 2.6070675 -0.043964399 -1.2297346 -507.52191 0 755100 -507.52191 -507.52191 -0.37714107 0.29657013 1.0024702 -2.4304636 -507.52191 0 755200 -507.52191 -507.52191 0.23442595 0.25484637 0.21085425 0.23757724 -507.52191 0 755300 -507.52191 -507.52191 0.0024217213 0.0037905007 -0.00064955671 0.0041242199 -507.52191 0 755400 -507.52191 -507.52191 0.00018917003 0.00037809586 -0.00016102443 0.00035043867 -507.52191 0 755500 -507.52191 -507.52191 -7.8853806e-08 -3.0053443e-07 7.2574239e-07 -6.6176938e-07 -507.52191 0 755600 -507.52191 -507.52191 -1.5366395e-07 -1.4723395e-07 -1.3560811e-07 -1.7814977e-07 -507.52191 0 755700 -507.52191 -507.52191 8.8511895e-09 7.7015663e-09 1.91776e-08 -3.2559831e-10 -507.52191 0 755742 -507.52191 -507.52191 1.788327e-09 1.9589028e-09 3.4725511e-09 -6.6472804e-11 -507.52191 0 Loop time of 1.0173 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.517647916 -507.521910718 -507.521910718 Force two-norm initial, final = 0.891849 3.38516e-12 Force max component initial, final = 0.713059 2.74402e-12 Final line search alpha, max atom move = 1 2.74402e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85473 | 0.85473 | 0.85473 | 0.0 | 84.02 Neigh | 0.047517 | 0.047517 | 0.047517 | 0.0 | 4.67 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.96 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.09 Other | | 0.0838 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755742 -507.64851 -507.64851 -204.08759 474.22902 54.322979 -1140.8148 -507.64851 0 755800 -507.65429 -507.65429 84.362004 99.758216 144.36162 8.9661727 -507.65429 0 755900 -507.65452 -507.65452 6.0667746 17.353231 6.2640779 -5.416985 -507.65452 0 756000 -507.65453 -507.65453 3.1909592 4.9497335 6.4777067 -1.8545625 -507.65453 0 756100 -507.65453 -507.65453 -0.024906239 2.482897 -3.0931818 0.5355661 -507.65453 0 756200 -507.65453 -507.65453 0.089957642 -0.1772085 0.026689175 0.42039225 -507.65453 0 756300 -507.65453 -507.65453 0.88545745 1.2327447 0.61577004 0.80785762 -507.65453 0 756400 -507.65453 -507.65453 0.025251256 0.065644692 0.10535324 -0.095244166 -507.65453 0 756500 -507.65453 -507.65453 -7.3373346e-05 0.0043883711 0.0054715801 -0.010080071 -507.65453 0 756600 -507.65453 -507.65453 0.00028349642 0.00034704168 0.00023488937 0.00026855822 -507.65453 0 756700 -507.65453 -507.65453 4.4247302e-06 4.372204e-06 4.3947905e-06 4.5071961e-06 -507.65453 0 756800 -507.65453 -507.65453 1.4508487e-08 6.9719746e-08 7.9389154e-08 -1.0558344e-07 -507.65453 0 756887 -507.65453 -507.65453 -9.2883214e-09 -1.0055338e-08 -4.9849695e-09 -1.2824657e-08 -507.65453 0 Loop time of 1.2252 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.648510591 -507.654527767 -507.654527767 Force two-norm initial, final = 1.02279 1.45567e-11 Force max component initial, final = 0.901388 1.01339e-11 Final line search alpha, max atom move = 1 1.01339e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 82.16 Neigh | 0.081586 | 0.081586 | 0.081586 | 0.0 | 6.66 Comm | 0.037024 | 0.037024 | 0.037024 | 0.0 | 3.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.09 Other | | 0.09857 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 178 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 : 756887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756887 -507.7924 -507.7924 -242.83874 395.85819 63.395525 -1187.7699 -507.7924 0 756900 -507.79696 -507.79696 56.038174 -13.696137 77.86473 103.94593 -507.79696 0 757000 -507.79801 -507.79801 8.8873138 9.7219652 5.5483623 11.391614 -507.79801 0 757100 -507.79803 -507.79803 -1.1404263 1.8809935 2.8840545 -8.1863269 -507.79803 0 757200 -507.79803 -507.79803 -0.31775283 -0.84275319 -0.15237833 0.041873022 -507.79803 0 757300 -507.79803 -507.79803 -0.056546648 -0.10998224 -0.028385055 -0.031272647 -507.79803 0 757400 -507.79803 -507.79803 9.926817e-05 0.00035484283 -0.00045609114 0.00039905282 -507.79803 0 757500 -507.79803 -507.79803 4.2903851e-06 2.6861088e-06 8.6980947e-06 1.4869516e-06 -507.79803 0 757600 -507.79803 -507.79803 -1.4395021e-09 -1.8922822e-09 -7.0634087e-10 -1.7198834e-09 -507.79803 0 757635 -507.79803 -507.79803 1.1493982e-09 1.0825534e-09 2.269766e-09 9.5875264e-11 -507.79803 0 Loop time of 0.861462 on 1 procs for 748 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 = -507.792398103 -507.798028702 -507.798028702 Force two-norm initial, final = 1.0361 3.26713e-12 Force max component initial, final = 0.938112 1.79218e-12 Final line search alpha, max atom move = 1 1.79218e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71288 | 0.71288 | 0.71288 | 0.0 | 82.75 Neigh | 0.04963 | 0.04963 | 0.04963 | 0.0 | 5.76 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 3.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.072 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757635 -507.93679 -507.93679 -174.9205 375.33757 127.83716 -1027.9362 -507.93679 0 757700 -507.94053 -507.94053 1.0214818 9.3626734 2.3004765 -8.5987044 -507.94053 0 757800 -507.9406 -507.9406 0.76478431 1.8193435 -0.0026848486 0.47769431 -507.9406 0 757900 -507.9406 -507.9406 -0.09411662 0.66343447 0.38323876 -1.3290231 -507.9406 0 758000 -507.9406 -507.9406 0.087438509 -0.11807505 0.21411553 0.16627505 -507.9406 0 758100 -507.9406 -507.9406 0.013773294 0.050344688 -0.010596651 0.0015718446 -507.9406 0 758200 -507.9406 -507.9406 -2.3527768e-05 2.6198289e-05 0.00015809996 -0.00025488156 -507.9406 0 758300 -507.9406 -507.9406 -2.3560915e-06 -2.2739182e-06 -3.5589354e-06 -1.235421e-06 -507.9406 0 758400 -507.9406 -507.9406 2.0513657e-08 2.1979965e-08 1.6359575e-08 2.3201431e-08 -507.9406 0 758429 -507.9406 -507.9406 -1.0972193e-08 -9.4305283e-09 -1.0724742e-08 -1.2761307e-08 -507.9406 0 Loop time of 0.806053 on 1 procs for 794 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.936786184 -507.940597721 -507.940597721 Force two-norm initial, final = 0.908069 2.26311e-11 Force max component initial, final = 0.811607 1.00774e-11 Final line search alpha, max atom move = 1 1.00774e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 85.50 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 3.19 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 3.00 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.0662 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758429 -508.06986 -508.06986 -205.36818 221.65971 155.0153 -992.77956 -508.06986 0 758500 -508.07311 -508.07311 -43.250042 17.435188 -53.838818 -93.346495 -508.07311 0 758600 -508.07323 -508.07323 12.996239 6.6464617 17.76369 14.578566 -508.07323 0 758700 -508.07323 -508.07323 0.12401372 0.2412655 0.06000318 0.070772468 -508.07323 0 758800 -508.07323 -508.07323 0.045985032 0.057462932 0.035438661 0.045053502 -508.07323 0 758900 -508.07323 -508.07323 0.0027908638 0.0047526239 0.0030707869 0.00054918082 -508.07323 0 759000 -508.07323 -508.07323 4.7973383e-07 6.3576494e-07 5.3962537e-07 2.6381117e-07 -508.07323 0 759100 -508.07323 -508.07323 9.1921458e-10 3.7937833e-09 9.5924516e-09 -1.0628591e-08 -508.07323 0 759174 -508.07323 -508.07323 -5.6876804e-09 -5.7689322e-09 -6.952203e-09 -4.3419061e-09 -508.07323 0 Loop time of 0.809013 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.069856444 -508.073233522 -508.073233522 Force two-norm initial, final = 0.848029 8.98096e-12 Force max component initial, final = 0.783689 5.48671e-12 Final line search alpha, max atom move = 1 5.48671e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67671 | 0.67671 | 0.67671 | 0.0 | 83.65 Neigh | 0.042398 | 0.042398 | 0.042398 | 0.0 | 5.24 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 2.93 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06537 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759174 -508.18926 -508.18926 -310.33064 -54.304848 158.60419 -1035.2913 -508.18926 0 759200 -508.19244 -508.19244 -173.36976 -78.274402 -215.32283 -226.51204 -508.19244 0 759300 -508.19273 -508.19273 -8.1474805 -21.541349 9.6586931 -12.559786 -508.19273 0 759400 -508.19273 -508.19273 -0.91387418 -0.82185674 -1.7278586 -0.19190722 -508.19273 0 759500 -508.19273 -508.19273 0.0010214188 0.34034725 -0.062716136 -0.27456686 -508.19273 0 759600 -508.19273 -508.19273 -0.57881904 -0.48908506 -0.48947034 -0.75790173 -508.19273 0 759700 -508.19273 -508.19273 -0.00048922482 3.8665149e-05 -0.00068960067 -0.00081673893 -508.19273 0 759800 -508.19273 -508.19273 3.9220761e-07 1.6532436e-05 -6.8134935e-06 -8.5423194e-06 -508.19273 0 759900 -508.19273 -508.19273 -3.0549118e-08 2.0331452e-08 6.7885921e-08 -1.7986473e-07 -508.19273 0 760000 -508.19273 -508.19273 -7.6938383e-09 -1.5196268e-08 8.0191453e-09 -1.5904392e-08 -508.19273 0 760058 -508.19273 -508.19273 1.3236139e-09 1.3672365e-09 1.2053008e-09 1.3983045e-09 -508.19273 0 Loop time of 0.939739 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189257222 -508.192733674 -508.192733674 Force two-norm initial, final = 0.862818 2.89805e-12 Force max component initial, final = 0.817086 1.10371e-12 Final line search alpha, max atom move = 1 1.10371e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80639 | 0.80639 | 0.80639 | 0.0 | 85.81 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 3.01 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 2.82 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.07751 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760058 -508.29249 -508.29249 -332.09483 -313.84623 233.71286 -916.15111 -508.29249 0 760100 -508.29486 -508.29486 -16.115841 -33.519573 -38.297989 23.47004 -508.29486 0 760200 -508.29498 -508.29498 -2.4083991 -2.6854207 -3.7535123 -0.78626414 -508.29498 0 760300 -508.29498 -508.29498 0.28385345 -0.26495407 0.4696219 0.64689252 -508.29498 0 760400 -508.29498 -508.29498 0.029193335 0.0060063972 0.057488419 0.02408519 -508.29498 0 760500 -508.29498 -508.29498 -0.00011508103 0.0031758888 -2.9636525e-05 -0.0034914953 -508.29498 0 760600 -508.29498 -508.29498 1.9284364e-08 -1.3963093e-06 -1.9418592e-07 1.6483483e-06 -508.29498 0 760680 -508.29498 -508.29498 -2.1219428e-09 -7.7164888e-09 -2.320732e-09 3.6713924e-09 -508.29498 0 Loop time of 0.696239 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.292493843 -508.294981372 -508.294981372 Force two-norm initial, final = 0.81245 1.07636e-11 Force max component initial, final = 0.722881 6.08782e-12 Final line search alpha, max atom move = 1 6.08782e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5703 | 0.5703 | 0.5703 | 0.0 | 81.91 Neigh | 0.049556 | 0.049556 | 0.049556 | 0.0 | 7.12 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05493 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760680 -508.37177 -508.37177 -261.58408 -499.36695 341.16471 -626.55 -508.37177 0 760700 -508.37276 -508.37276 13.668958 -3.8308904 34.834668 10.003098 -508.37276 0 760800 -508.37288 -508.37288 1.0879055 -7.7579029 -5.6829974 16.704617 -508.37288 0 760900 -508.37288 -508.37288 0.91639447 0.98956894 -1.7211525e-05 1.7596317 -508.37288 0 761000 -508.37288 -508.37288 0.37104563 0.61846695 1.0209562 -0.52628626 -508.37288 0 761100 -508.37288 -508.37288 -0.00026462786 0.018517037 0.024173974 -0.043484895 -508.37288 0 761167 -508.37288 -508.37288 0.00089583786 0.0022215196 -0.0014645692 0.0019305632 -508.37288 0 Loop time of 0.543486 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 = energy tolerance Energy initial, next-to-last, final = -508.371773256 -508.37288209 -508.37288209 Force two-norm initial, final = 0.69962 9.5226e-06 Force max component initial, final = 0.494264 2.03327e-06 Final line search alpha, max atom move = 1 2.03327e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45366 | 0.45366 | 0.45366 | 0.0 | 83.47 Neigh | 0.029609 | 0.029609 | 0.029609 | 0.0 | 5.45 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.04373 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761167 -508.42038 -508.42038 -138.3861 -577.69525 428.09738 -265.56044 -508.42038 0 761200 -508.42063 -508.42063 6.696045 32.595145 -3.6342313 -8.8727789 -508.42063 0 761300 -508.42066 -508.42066 0.036458745 0.65544865 2.2478569 -2.7939294 -508.42066 0 761400 -508.42066 -508.42066 -2.4803866 -0.41153113 -3.0475327 -3.9820959 -508.42066 0 761500 -508.42066 -508.42066 -1.3531994 -1.9620312 -0.99859014 -1.098977 -508.42066 0 761600 -508.42066 -508.42066 -0.0024589592 -0.023318685 0.035997376 -0.020055569 -508.42066 0 761700 -508.42066 -508.42066 0.001856717 0.0011878222 0.0020122739 0.002370055 -508.42066 0 761800 -508.42066 -508.42066 3.6442776e-06 -0.00017099835 4.2583815e-05 0.00013934736 -508.42066 0 761900 -508.42066 -508.42066 3.8846795e-09 3.3180154e-08 -4.7015926e-08 2.5489811e-08 -508.42066 0 762000 -508.42066 -508.42066 -1.4824371e-08 -1.0123859e-07 8.1665637e-08 -2.4900159e-08 -508.42066 0 762100 -508.42066 -508.42066 -6.9461815e-09 -1.3141674e-08 -1.4804412e-09 -6.2164295e-09 -508.42066 0 762187 -508.42066 -508.42066 1.6848381e-09 5.525078e-09 1.6816804e-09 -2.1522442e-09 -508.42066 0 Loop time of 1.10289 on 1 procs for 1020 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.420379411 -508.420661841 -508.420661841 Force two-norm initial, final = 0.606823 5.15114e-12 Force max component initial, final = 0.455653 4.35865e-12 Final line search alpha, max atom move = 1 4.35865e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95752 | 0.95752 | 0.95752 | 0.0 | 86.82 Neigh | 0.021391 | 0.021391 | 0.021391 | 0.0 | 1.94 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 2.75 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.09 Other | | 0.09237 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762187 -508.43612 -508.43612 4.0412003 -549.02844 482.66086 78.491179 -508.43612 0 762200 -508.43628 -508.43628 -2.9970914 -10.756017 1.9450941 -0.1803516 -508.43628 0 762300 -508.43629 -508.43629 0.15637531 -2.633042 0.24784931 2.8543186 -508.43629 0 762400 -508.43629 -508.43629 -0.31030142 1.2250626 0.51573473 -2.6717015 -508.43629 0 762500 -508.43629 -508.43629 -1.6286815 -1.0758979 -0.74707398 -3.0630726 -508.43629 0 762600 -508.43629 -508.43629 0.12932484 0.15695565 0.016679953 0.21433891 -508.43629 0 762700 -508.43629 -508.43629 6.4742456e-07 2.0694428e-05 6.056317e-05 -7.9315323e-05 -508.43629 0 762800 -508.43629 -508.43629 -8.3122174e-06 -1.0037067e-05 -7.112699e-06 -7.7868865e-06 -508.43629 0 762900 -508.43629 -508.43629 1.2295617e-09 7.352627e-09 4.2473477e-10 -4.0886766e-09 -508.43629 0 762962 -508.43629 -508.43629 -1.370652e-08 -2.4913408e-08 -4.7520476e-10 -1.5730946e-08 -508.43629 0 Loop time of 0.793929 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.436122899 -508.436292503 -508.436292503 Force two-norm initial, final = 0.580967 2.5548e-11 Force max component initial, final = 0.433008 1.96542e-11 Final line search alpha, max atom move = 1 1.96542e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69673 | 0.69673 | 0.69673 | 0.0 | 87.76 Neigh | 0.006969 | 0.006969 | 0.006969 | 0.0 | 0.88 Comm | 0.021926 | 0.021926 | 0.021926 | 0.0 | 2.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06739 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 762962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762962 -508.42059 -508.42059 110.42582 -491.37284 510.26655 312.38374 -508.42059 0 763000 -508.42096 -508.42096 -14.008251 -38.147931 0.2031433 -4.0799663 -508.42096 0 763100 -508.42097 -508.42097 0.028401903 0.060483208 -0.079069995 0.1037925 -508.42097 0 763200 -508.42097 -508.42097 0.068165248 0.037254105 0.079706895 0.087534746 -508.42097 0 763300 -508.42097 -508.42097 -0.0022803166 -0.001049996 -0.0024056368 -0.0033853169 -508.42097 0 763398 -508.42097 -508.42097 9.2462993e-07 1.4086598e-06 1.3674623e-06 -2.2323059e-09 -508.42097 0 Loop time of 0.478171 on 1 procs for 436 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 = -508.420585179 -508.420971473 -508.420971473 Force two-norm initial, final = 0.615208 3.53655e-09 Force max component initial, final = 0.402438 1.11135e-09 Final line search alpha, max atom move = 1 1.11135e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41656 | 0.41656 | 0.41656 | 0.0 | 87.12 Neigh | 0.0065024 | 0.0065024 | 0.0065024 | 0.0 | 1.36 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 2.77 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.04136 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763398 -508.37647 -508.37647 151.37088 -464.29533 516.47947 401.92849 -508.37647 0 763400 -508.37659 -508.37659 -2.4040377 44.108312 -1.0217482 -50.298677 -508.37659 0 763500 -508.37694 -508.37694 -2.4910404 -4.0429288 -0.96985837 -2.4603339 -508.37694 0 763600 -508.37695 -508.37695 -1.4864716 -2.2960063 -3.0670833 0.90367477 -508.37695 0 763700 -508.37695 -508.37695 -1.5772037 -0.58115489 -1.0146024 -3.1358539 -508.37695 0 763800 -508.37695 -508.37695 -0.034133824 0.048899496 -0.037632885 -0.11366808 -508.37695 0 763900 -508.37695 -508.37695 -0.0038691261 -0.0035056021 -0.028961249 0.020859472 -508.37695 0 764000 -508.37695 -508.37695 -5.0984415e-05 -0.00045309253 0.00016241751 0.00013772177 -508.37695 0 764100 -508.37695 -508.37695 -5.6091357e-06 -7.1327625e-06 -4.2424605e-06 -5.452184e-06 -508.37695 0 764200 -508.37695 -508.37695 4.8069947e-09 2.3551229e-09 7.9002493e-09 4.1656119e-09 -508.37695 0 764249 -508.37695 -508.37695 8.0859413e-10 -3.16905e-09 -3.5386583e-10 5.9486982e-09 -508.37695 0 Loop time of 0.890091 on 1 procs for 851 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 = -508.376470955 -508.376945853 -508.376945853 Force two-norm initial, final = 0.638404 6.03875e-12 Force max component initial, final = 0.407362 4.69175e-12 Final line search alpha, max atom move = 1 4.69175e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77524 | 0.77524 | 0.77524 | 0.0 | 87.10 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 1.66 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 2.78 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07428 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 764249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764249 -508.30717 -508.30717 160.54547 -444.4414 501.74041 424.3374 -508.30717 0 764300 -508.30762 -508.30762 4.205003 2.4490314 11.404698 -1.2387206 -508.30762 0 764400 -508.30764 -508.30764 -1.5058997 -2.4821766 -1.9990093 -0.03651337 -508.30764 0 764500 -508.30764 -508.30764 0.13162408 0.25817837 -0.59813961 0.73483349 -508.30764 0 764600 -508.30764 -508.30764 0.003356156 0.0086516676 0.0060988771 -0.0046820768 -508.30764 0 764700 -508.30764 -508.30764 -2.8492484e-06 -2.3527182e-05 1.7498943e-05 -2.5195054e-06 -508.30764 0 764800 -508.30764 -508.30764 -4.1008239e-07 -4.4049327e-07 -3.5187297e-07 -4.3788094e-07 -508.30764 0 764826 -508.30764 -508.30764 -1.0181119e-08 -1.4429826e-08 -6.6065524e-09 -9.5069784e-09 -508.30764 0 Loop time of 0.598879 on 1 procs for 577 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 = -508.307166883 -508.307640221 -508.307640221 Force two-norm initial, final = 0.63105 1.73547e-11 Force max component initial, final = 0.39577 1.13861e-11 Final line search alpha, max atom move = 1 1.13861e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51431 | 0.51431 | 0.51431 | 0.0 | 85.88 Neigh | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.01 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.04883 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764826 -508.22022 -508.22022 215.29052 -334.32572 464.56401 515.63325 -508.22022 0 764900 -508.22093 -508.22093 6.8041335 9.0461188 9.4993197 1.8669619 -508.22093 0 765000 -508.22094 -508.22094 -0.87847358 -1.4991639 -0.30610133 -0.83015555 -508.22094 0 765100 -508.22094 -508.22094 -0.23025777 -0.088789965 -0.29292025 -0.30906308 -508.22094 0 765200 -508.22094 -508.22094 0.086780881 0.094341443 0.068900723 0.097100478 -508.22094 0 765300 -508.22094 -508.22094 0.0011895078 0.00077756715 0.0027255557 6.5400527e-05 -508.22094 0 765400 -508.22094 -508.22094 -0.0011472175 -0.0004262261 -0.00041420437 -0.002601222 -508.22094 0 765443 -508.22094 -508.22094 -1.4136365e-05 -3.0760453e-05 1.5490479e-05 -2.7139122e-05 -508.22094 0 Loop time of 0.658329 on 1 procs for 617 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 = -508.22022189 -508.220939735 -508.220939735 Force two-norm initial, final = 0.616988 8.04895e-08 Force max component initial, final = 0.406766 2.4274e-08 Final line search alpha, max atom move = 1 2.4274e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56388 | 0.56388 | 0.56388 | 0.0 | 85.65 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 3.10 Comm | 0.018863 | 0.018863 | 0.018863 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.05436 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765443 -508.13066 -508.13066 341.96023 -82.033161 405.41677 702.49708 -508.13066 0 765500 -508.13218 -508.13218 -11.638753 -7.6010246 -92.319883 65.004648 -508.13218 0 765600 -508.13221 -508.13221 -1.5608816 -0.20774094 -2.5010212 -1.9738826 -508.13221 0 765700 -508.13221 -508.13221 0.72249685 1.8702434 1.1539876 -0.85674044 -508.13221 0 765800 -508.13221 -508.13221 -2.3514377 -1.4108788 -3.0845782 -2.5588561 -508.13221 0 765868 -508.13221 -508.13221 0.012330895 0.014832257 0.012404663 0.0097557651 -508.13221 0 Loop time of 0.457414 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.130657768 -508.132209044 -508.132209044 Force two-norm initial, final = 0.663411 3.06138e-05 Force max component initial, final = 0.554252 1.17059e-05 Final line search alpha, max atom move = 1 1.17059e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38773 | 0.38773 | 0.38773 | 0.0 | 84.77 Neigh | 0.018476 | 0.018476 | 0.018476 | 0.0 | 4.04 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 2.85 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.17 Other | | 0.0373 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765868 -508.05542 -508.05542 354.86706 52.635676 322.49176 689.47373 -508.05542 0 765900 -508.05692 -508.05692 -80.485997 -81.533704 -48.632306 -111.29198 -508.05692 0 766000 -508.05704 -508.05704 35.689987 30.523733 43.441607 33.104619 -508.05704 0 766100 -508.05705 -508.05705 -1.3154511 -2.1181106 -1.0026305 -0.82561236 -508.05705 0 766200 -508.05705 -508.05705 -0.61697331 -0.41120805 -0.85499466 -0.58471723 -508.05705 0 766300 -508.05705 -508.05705 0.00083527242 -0.0041708848 -0.0026746488 0.0093513509 -508.05705 0 766301 -508.05705 -508.05705 0.012751876 0.028597757 0.059903377 -0.050245507 -508.05705 0 Loop time of 0.475443 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.055419962 -508.057047447 -508.057047447 Force two-norm initial, final = 0.624574 6.90631e-05 Force max component initial, final = 0.544109 4.72842e-05 Final line search alpha, max atom move = 1 4.72842e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38948 | 0.38948 | 0.38948 | 0.0 | 81.92 Neigh | 0.033586 | 0.033586 | 0.033586 | 0.0 | 7.06 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.03746 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766301 -507.99972 -507.99972 234.23949 5.4885231 220.36246 476.86748 -507.99972 0 766400 -508.00052 -508.00052 2.3554519 -0.55426095 -0.47361488 8.0942315 -508.00052 0 766500 -508.00053 -508.00053 -1.0512351 -0.52969994 2.4781617 -5.102167 -508.00053 0 766600 -508.00053 -508.00053 -3.8798191 -5.1788396 -3.5627537 -2.8978639 -508.00053 0 766700 -508.00053 -508.00053 -0.44888058 -0.0093317055 0.060586644 -1.3978967 -508.00053 0 766800 -508.00053 -508.00053 -0.018356691 0.20716194 -0.18604939 -0.076182627 -508.00053 0 766900 -508.00053 -508.00053 -0.017476222 -0.079269057 0.12905156 -0.10221117 -508.00053 0 767000 -508.00053 -508.00053 0.0099181284 -0.050447755 0.065883685 0.014318456 -508.00053 0 767100 -508.00053 -508.00053 1.8921366e-07 5.4143409e-07 9.6664668e-07 -9.4043979e-07 -508.00053 0 767200 -508.00053 -508.00053 1.492617e-07 1.9822823e-07 1.3377068e-07 1.1578619e-07 -508.00053 0 767220 -508.00053 -508.00053 -1.2843054e-08 -1.324199e-08 -7.0561396e-09 -1.8231033e-08 -508.00053 0 Loop time of 0.970036 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.99971993 -508.000533742 -508.000533742 Force two-norm initial, final = 0.430346 2.29037e-11 Force max component initial, final = 0.376428 1.43916e-11 Final line search alpha, max atom move = 1 1.43916e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82231 | 0.82231 | 0.82231 | 0.0 | 84.77 Neigh | 0.039748 | 0.039748 | 0.039748 | 0.0 | 4.10 Comm | 0.027859 | 0.027859 | 0.027859 | 0.0 | 2.87 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.07903 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767220 -507.96282 -507.96282 95.47018 -62.602125 112.35394 236.65872 -507.96282 0 767300 -507.96302 -507.96302 -6.2856288 -7.1783167 -7.2762771 -4.4022924 -507.96302 0 767400 -507.96303 -507.96303 -1.0456399 -0.97611555 6.7316002 -8.8924043 -507.96303 0 767500 -507.96303 -507.96303 0.47347911 1.15444 0.31190169 -0.045904362 -507.96303 0 767600 -507.96303 -507.96303 0.0050576918 0.046625177 0.066458227 -0.097910328 -507.96303 0 767700 -507.96303 -507.96303 0.0079226877 0.0096317288 0.0034069716 0.010729363 -507.96303 0 767800 -507.96303 -507.96303 -0.00020498148 -0.00027739315 -0.00015612115 -0.00018143015 -507.96303 0 767900 -507.96303 -507.96303 5.0982262e-08 -1.9440507e-08 2.6284942e-07 -9.0462129e-08 -507.96303 0 768000 -507.96303 -507.96303 3.1527643e-08 6.1008246e-08 -4.8761174e-08 8.2335857e-08 -507.96303 0 768099 -507.96303 -507.96303 -2.2674096e-10 2.1863722e-09 -3.7816167e-09 9.1502162e-10 -507.96303 0 Loop time of 0.935035 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962820329 -507.963029115 -507.963029115 Force two-norm initial, final = 0.219906 4.48711e-12 Force max component initial, final = 0.186848 2.98587e-12 Final line search alpha, max atom move = 1 2.98587e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81044 | 0.81044 | 0.81044 | 0.0 | 86.67 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.88 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.10 Other | | 0.07972 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768099 -507.94424 -507.94424 -19.720013 -70.577022 0.25121446 11.165768 -507.94424 0 768100 -507.94424 -507.94424 18.761979 7.5456258 27.40524 21.33507 -507.94424 0 768200 -507.94426 -507.94426 -2.5216608 -0.89130625 -1.6772095 -4.9964667 -507.94426 0 768300 -507.94426 -507.94426 -0.61858779 -0.6263876 -0.77326201 -0.45611377 -507.94426 0 768400 -507.94426 -507.94426 -0.30080184 -0.16879297 -0.19059229 -0.54302028 -507.94426 0 768500 -507.94426 -507.94426 0.15075133 -0.42141256 0.35569569 0.51797087 -507.94426 0 768600 -507.94426 -507.94426 0.32936313 0.3798581 0.37050711 0.23772417 -507.94426 0 768700 -507.94426 -507.94426 0.013317102 -0.021641941 0.045200224 0.016393021 -507.94426 0 768765 -507.94426 -507.94426 -0.021171404 -0.016630001 -0.0026643702 -0.04421984 -507.94426 0 Loop time of 0.686652 on 1 procs for 666 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 = -507.944241096 -507.94425836 -507.94425836 Force two-norm initial, final = 0.0588425 6.21025e-05 Force max component initial, final = 0.0557273 3.4915e-05 Final line search alpha, max atom move = 1 3.4915e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60318 | 0.60318 | 0.60318 | 0.0 | 87.84 Neigh | 0.0048628 | 0.0048628 | 0.0048628 | 0.0 | 0.71 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.0589 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768765 -507.945 -507.945 -123.09827 -70.169183 -108.54352 -190.58211 -507.945 0 768800 -507.94522 -507.94522 -38.547385 -67.384037 -46.217338 -2.0407793 -507.94522 0 768900 -507.94524 -507.94524 0.66145043 0.71740824 0.51019085 0.75675219 -507.94524 0 769000 -507.94524 -507.94524 0.16237232 0.39872369 -0.36817131 0.45656459 -507.94524 0 769100 -507.94524 -507.94524 0.32857081 0.2851812 0.33469898 0.36583225 -507.94524 0 769200 -507.94524 -507.94524 -0.19321633 -0.21352215 -0.20379585 -0.16233099 -507.94524 0 769300 -507.94524 -507.94524 0.00018235216 0.00030677991 0.00027241446 -3.2137885e-05 -507.94524 0 769400 -507.94524 -507.94524 -8.7443028e-06 -9.7365872e-06 -1.0479655e-05 -6.0166665e-06 -507.94524 0 769500 -507.94524 -507.94524 1.9583619e-08 2.9862001e-08 2.4515162e-08 4.3736956e-09 -507.94524 0 769539 -507.94524 -507.94524 7.0550761e-09 1.1751209e-08 -5.6449471e-09 1.5058966e-08 -507.94524 0 Loop time of 0.784006 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.945000999 -507.945235811 -507.945235811 Force two-norm initial, final = 0.19284 2.43828e-11 Force max component initial, final = 0.150481 1.18899e-11 Final line search alpha, max atom move = 1 1.18899e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68611 | 0.68611 | 0.68611 | 0.0 | 87.51 Neigh | 0.0078909 | 0.0078909 | 0.0078909 | 0.0 | 1.01 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 2.80 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.0671 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769539 -507.96708 -507.96708 -217.3766 -81.802247 -210.77251 -359.55506 -507.96708 0 769600 -507.96785 -507.96785 -21.043274 -42.972168 -14.911166 -5.2464879 -507.96785 0 769700 -507.96787 -507.96787 -4.4490007 -9.0772729 -3.8014549 -0.46827423 -507.96787 0 769800 -507.96787 -507.96787 0.84964534 -1.724265 0.96796029 3.3052407 -507.96787 0 769900 -507.96787 -507.96787 -0.051524996 -0.16034177 -0.040381331 0.046148111 -507.96787 0 770000 -507.96787 -507.96787 0.066479581 0.023636389 0.074219257 0.1015831 -507.96787 0 770100 -507.96787 -507.96787 0.0007541874 0.00093433155 0.00039126457 0.00093696607 -507.96787 0 770200 -507.96787 -507.96787 9.7686561e-06 7.2952374e-06 7.0937352e-06 1.4916996e-05 -507.96787 0 770300 -507.96787 -507.96787 -4.8086992e-08 -9.982773e-08 5.25072e-08 -9.6940446e-08 -507.96787 0 770400 -507.96787 -507.96787 1.4615545e-08 1.2571888e-08 1.5458705e-08 1.5816043e-08 -507.96787 0 770500 -507.96787 -507.96787 2.3270095e-09 -3.1306772e-09 4.3825137e-09 5.729192e-09 -507.96787 0 770525 -507.96787 -507.96787 1.9557608e-09 2.7242299e-09 5.3719218e-09 -2.2288694e-09 -507.96787 0 Loop time of 1.08029 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.967075639 -507.967872229 -507.967872229 Force two-norm initial, final = 0.355142 5.47785e-12 Force max component initial, final = 0.283867 4.24031e-12 Final line search alpha, max atom move = 1 4.24031e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91189 | 0.91189 | 0.91189 | 0.0 | 84.41 Neigh | 0.045138 | 0.045138 | 0.045138 | 0.0 | 4.18 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 2.92 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.09 Other | | 0.09051 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770525 -508.01096 -508.01096 -269.11312 -38.76715 -305.27267 -463.29953 -508.01096 0 770600 -508.01233 -508.01233 -0.052647107 12.179924 -3.3052633 -9.0326018 -508.01233 0 770700 -508.01234 -508.01234 0.056279855 0.85970958 0.20658891 -0.89745892 -508.01234 0 770800 -508.01234 -508.01234 0.84878406 0.54453958 1.4293775 0.57243511 -508.01234 0 770900 -508.01234 -508.01234 0.0046608754 -0.018493595 -1.0371731 1.0696493 -508.01234 0 771000 -508.01234 -508.01234 0.0070307143 0.0064390773 0.0030030389 0.011650027 -508.01234 0 771100 -508.01234 -508.01234 -0.00053169159 -0.0039529052 -0.0012873828 0.0036452132 -508.01234 0 771200 -508.01234 -508.01234 -0.00020561154 2.93042e-06 -0.00032369218 -0.00029607288 -508.01234 0 771300 -508.01234 -508.01234 2.2427645e-07 2.2982821e-07 2.7351695e-07 1.694842e-07 -508.01234 0 771397 -508.01234 -508.01234 2.1447802e-10 -6.0406699e-10 5.6398047e-10 6.8352057e-10 -508.01234 0 Loop time of 0.919369 on 1 procs for 872 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 = -508.010961548 -508.012338909 -508.012338909 Force two-norm initial, final = 0.46615 1.79739e-12 Force max component initial, final = 0.365696 5.39489e-13 Final line search alpha, max atom move = 1 5.39489e-13 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78722 | 0.78722 | 0.78722 | 0.0 | 85.63 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.91 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.09 Other | | 0.07794 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771397 -508.071 -508.071 -161.43382 223.32146 -382.09891 -325.52401 -508.071 0 771400 -508.07115 -508.07115 149.57378 -197.96663 595.60185 51.086119 -508.07115 0 771500 -508.07187 -508.07187 -15.084805 -6.916099 -17.070107 -21.268209 -508.07187 0 771600 -508.07188 -508.07188 3.5256101 4.2910282 4.2349779 2.0508243 -508.07188 0 771700 -508.07188 -508.07188 -3.374115 -6.5809906 -3.2126816 -0.32867285 -508.07188 0 771800 -508.07188 -508.07188 -0.077840679 0.079728174 0.015838882 -0.32908909 -508.07188 0 771900 -508.07188 -508.07188 0.0023561347 0.0053638111 0.00088995427 0.00081463874 -508.07188 0 772000 -508.07188 -508.07188 0.00021816779 6.8115622e-05 0.00078171644 -0.00019532868 -508.07188 0 772100 -508.07188 -508.07188 -1.6072638e-06 -7.2810711e-05 3.3297075e-05 3.4691844e-05 -508.07188 0 772200 -508.07188 -508.07188 8.7577544e-09 2.0383437e-08 1.8214268e-08 -1.2324442e-08 -508.07188 0 772300 -508.07188 -508.07188 -1.4692799e-09 -2.5375011e-10 -1.0868259e-08 6.7141696e-09 -508.07188 0 772332 -508.07188 -508.07188 3.3912155e-09 2.279701e-09 3.5987816e-09 4.2951639e-09 -508.07188 0 Loop time of 0.956682 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.070997647 -508.071877279 -508.071877279 Force two-norm initial, final = 0.453795 4.91334e-12 Force max component initial, final = 0.301523 3.38936e-12 Final line search alpha, max atom move = 1 3.38936e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81373 | 0.81373 | 0.81373 | 0.0 | 85.06 Neigh | 0.036238 | 0.036238 | 0.036238 | 0.0 | 3.79 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 2.88 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.10 Other | | 0.07802 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772332 -508.13048 -508.13048 10.542534 537.05581 -442.81495 -62.613261 -508.13048 0 772400 -508.13075 -508.13075 -0.13537869 1.9274706 -0.61242122 -1.7211854 -508.13075 0 772500 -508.13075 -508.13075 0.31273105 1.256609 -0.97136445 0.65294861 -508.13075 0 772600 -508.13075 -508.13075 0.28062614 -0.10085484 -0.034847465 0.97758071 -508.13075 0 772700 -508.13075 -508.13075 -1.2474766 -1.0295852 -1.4359581 -1.2768866 -508.13075 0 772800 -508.13075 -508.13075 -5.2099793e-05 0.0041387856 -0.0013641904 -0.0029308945 -508.13075 0 772900 -508.13075 -508.13075 0.00010332998 0.00019286989 8.9608043e-05 2.7511994e-05 -508.13075 0 773000 -508.13075 -508.13075 -2.1853512e-05 -2.8915354e-05 -1.194823e-05 -2.469695e-05 -508.13075 0 773100 -508.13075 -508.13075 3.127846e-08 6.4488542e-07 -3.4401394e-07 -2.070361e-07 -508.13075 0 773129 -508.13075 -508.13075 1.5933535e-09 1.1560969e-09 -5.8565705e-09 9.480534e-09 -508.13075 0 Loop time of 0.820714 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13048089 -508.130752859 -508.130752859 Force two-norm initial, final = 0.555972 2.08652e-11 Force max component initial, final = 0.423739 7.48037e-12 Final line search alpha, max atom move = 1 7.48037e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71894 | 0.71894 | 0.71894 | 0.0 | 87.60 Neigh | 0.0072691 | 0.0072691 | 0.0072691 | 0.0 | 0.89 Comm | 0.023022 | 0.023022 | 0.023022 | 0.0 | 2.81 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.10 Other | | 0.07048 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773129 -508.17666 -508.17666 46.349964 639.61729 -486.80845 -13.758952 -508.17666 0 773200 -508.17687 -508.17687 0.14970403 0.79458095 -0.33258987 -0.012878987 -508.17687 0 773300 -508.17687 -508.17687 0.020473662 0.037153574 0.010492446 0.013774967 -508.17687 0 773400 -508.17687 -508.17687 -0.0081249559 -0.0034886699 -0.020013103 -0.00087309463 -508.17687 0 773500 -508.17687 -508.17687 -0.00016759495 -8.7343844e-05 -0.00019312818 -0.00022231282 -508.17687 0 773600 -508.17687 -508.17687 -7.3657077e-07 -1.5353827e-06 1.4189287e-07 -8.1622252e-07 -508.17687 0 773700 -508.17687 -508.17687 4.8883355e-09 7.6253739e-09 3.4829704e-09 3.5566622e-09 -508.17687 0 773743 -508.17687 -508.17687 4.0944885e-09 -1.6007258e-09 1.0954138e-08 2.9300532e-09 -508.17687 0 Loop time of 0.621917 on 1 procs for 614 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 = -508.176656033 -508.17687164 -508.17687164 Force two-norm initial, final = 0.636331 9.23789e-12 Force max component initial, final = 0.504656 8.64525e-12 Final line search alpha, max atom move = 1 8.64525e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54777 | 0.54777 | 0.54777 | 0.0 | 88.08 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 0.40 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.76 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.05373 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773743 -508.20438 -508.20438 -5.0404095 614.5684 -513.76915 -115.92048 -508.20438 0 773800 -508.20466 -508.20466 0.66600641 -4.4379447 1.826832 4.6091319 -508.20466 0 773900 -508.20466 -508.20466 4.1266218 0.31860757 9.3054726 2.7557853 -508.20466 0 774000 -508.20466 -508.20466 -0.041162666 0.11473361 -1.3246877 1.0864661 -508.20466 0 774100 -508.20466 -508.20466 0.8570525 0.9238197 0.86161318 0.78572462 -508.20466 0 774200 -508.20466 -508.20466 -0.0063591663 0.0098282587 -0.03197173 0.0030659724 -508.20466 0 774300 -508.20466 -508.20466 -0.0046151566 -0.0038450207 -0.010819937 0.00081948771 -508.20466 0 774400 -508.20466 -508.20466 -0.0023867951 -0.0040482014 -0.0011401725 -0.0019720113 -508.20466 0 774500 -508.20466 -508.20466 2.4909381e-07 -1.7241733e-06 -6.3608978e-07 3.1075445e-06 -508.20466 0 774596 -508.20466 -508.20466 -1.6463309e-09 -2.4603193e-09 4.9854851e-11 -2.5285281e-09 -508.20466 0 Loop time of 0.87246 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.204380851 -508.204664587 -508.204664587 Force two-norm initial, final = 0.641182 7.46209e-12 Force max component initial, final = 0.4849 1.99511e-12 Final line search alpha, max atom move = 1 1.99511e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76194 | 0.76194 | 0.76194 | 0.0 | 87.33 Neigh | 0.0098875 | 0.0098875 | 0.0098875 | 0.0 | 1.13 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 2.82 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07503 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774596 -508.21154 -508.21154 -55.160834 559.35276 -522.1605 -202.67476 -508.21154 0 774600 -508.21169 -508.21169 220.20262 177.38024 274.25382 208.9738 -508.21169 0 774700 -508.21186 -508.21186 0.64404184 -1.3202479 -0.82849692 4.0808703 -508.21186 0 774800 -508.21186 -508.21186 0.83686198 0.76646303 1.1805739 0.56354901 -508.21186 0 774900 -508.21186 -508.21186 -0.47078822 -0.37400648 -0.18741853 -0.85093965 -508.21186 0 775000 -508.21186 -508.21186 -0.051570189 -0.049315933 -0.063590716 -0.041803918 -508.21186 0 775100 -508.21186 -508.21186 -1.5223889e-06 8.8669033e-06 5.0044303e-06 -1.84385e-05 -508.21186 0 775200 -508.21186 -508.21186 -4.6452461e-07 -5.0440298e-07 -4.5028749e-07 -4.3888335e-07 -508.21186 0 775300 -508.21186 -508.21186 -1.3627881e-09 1.1427606e-09 -4.7224919e-08 4.1993794e-08 -508.21186 0 775366 -508.21186 -508.21186 -1.1214366e-08 -3.7802871e-09 -2.1964451e-08 -7.8983589e-09 -508.21186 0 Loop time of 0.765172 on 1 procs for 770 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 = -508.211539878 -508.211859884 -508.211859884 Force two-norm initial, final = 0.626997 1.92304e-11 Force max component initial, final = 0.441322 1.7333e-11 Final line search alpha, max atom move = 1 1.7333e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66887 | 0.66887 | 0.66887 | 0.0 | 87.41 Neigh | 0.0094748 | 0.0094748 | 0.0094748 | 0.0 | 1.24 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 2.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06461 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775366 -508.19654 -508.19654 -54.994723 512.01883 -511.02252 -165.98048 -508.19654 0 775400 -508.19671 -508.19671 -25.435715 6.3318125 -27.626791 -55.012166 -508.19671 0 775500 -508.19672 -508.19672 0.074395006 0.14047017 -0.29750674 0.38022159 -508.19672 0 775600 -508.19672 -508.19672 -0.019439649 0.010943268 -0.062489951 -0.006772263 -508.19672 0 775700 -508.19672 -508.19672 0.0060831537 -0.0050808664 -0.00024383823 0.023574166 -508.19672 0 775800 -508.19672 -508.19672 -1.0070382e-05 -1.261915e-05 -1.4412558e-05 -3.1794382e-06 -508.19672 0 775885 -508.19672 -508.19672 1.7609827e-08 -2.2065992e-09 -2.1774596e-08 7.6810677e-08 -508.19672 0 Loop time of 0.529398 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.19654135 -508.196722397 -508.196722397 Force two-norm initial, final = 0.586121 6.47971e-11 Force max component initial, final = 0.403949 6.06e-11 Final line search alpha, max atom move = 1 6.06e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46267 | 0.46267 | 0.46267 | 0.0 | 87.40 Neigh | 0.0059476 | 0.0059476 | 0.0059476 | 0.0 | 1.12 Comm | 0.014603 | 0.014603 | 0.014603 | 0.0 | 2.76 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04558 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775885 -508.15747 -508.15747 -9.3467559 435.66292 -473.30923 9.6060399 -508.15747 0 775900 -508.15764 -508.15764 -3.1292949 -0.92103424 -10.148855 1.6820042 -508.15764 0 776000 -508.15764 -508.15764 -1.5817151 -0.51928034 -3.7555156 -0.4703495 -508.15764 0 776100 -508.15765 -508.15765 -0.62294816 -1.9401449 0.69767944 -0.62637897 -508.15765 0 776200 -508.15765 -508.15765 -0.35218106 -0.90258195 -0.62155534 0.46759409 -508.15765 0 776300 -508.15765 -508.15765 -0.001250942 0.0042267758 -0.0075758667 -0.00040373505 -508.15765 0 776400 -508.15765 -508.15765 0.00028886186 0.00031422152 0.00029280564 0.00025955843 -508.15765 0 776500 -508.15765 -508.15765 -3.940943e-07 -9.0093964e-07 -3.2826949e-07 4.6926244e-08 -508.15765 0 776580 -508.15765 -508.15765 -3.942621e-08 -2.689375e-07 3.2546922e-07 -1.7481034e-07 -508.15765 0 Loop time of 0.708478 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.157469829 -508.157645405 -508.157645405 Force two-norm initial, final = 0.510105 3.76688e-10 Force max component initial, final = 0.373388 2.56821e-10 Final line search alpha, max atom move = 1 2.56821e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62104 | 0.62104 | 0.62104 | 0.0 | 87.66 Neigh | 0.0063598 | 0.0063598 | 0.0063598 | 0.0 | 0.90 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 2.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.0607 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776580 -508.09424 -508.09424 58.277508 291.13941 -401.68031 285.37342 -508.09424 0 776600 -508.09498 -508.09498 26.151117 -8.5448656 42.91842 44.079796 -508.09498 0 776700 -508.09505 -508.09505 -2.7125441 -3.7410128 -3.3823089 -1.0143106 -508.09505 0 776800 -508.09505 -508.09505 2.0395798 -0.85178748 2.406644 4.563883 -508.09505 0 776900 -508.09505 -508.09505 0.039607974 0.52015708 0.44450483 -0.84583799 -508.09505 0 777000 -508.09505 -508.09505 -0.47504432 -0.86429675 0.29697531 -0.85781151 -508.09505 0 777100 -508.09505 -508.09505 0.019933866 -0.11919015 0.12838437 0.050607379 -508.09505 0 777200 -508.09505 -508.09505 -0.014462697 -0.26640395 -0.026612172 0.24962803 -508.09505 0 777300 -508.09505 -508.09505 -0.0053733413 -0.30200386 -0.052971283 0.33885512 -508.09505 0 777400 -508.09505 -508.09505 0.020128669 -0.0087780185 0.029378288 0.039785737 -508.09505 0 777500 -508.09505 -508.09505 0.00013332843 -4.2604644e-05 3.604397e-05 0.00040654597 -508.09505 0 777600 -508.09505 -508.09505 2.9389174e-07 -7.5685851e-09 2.727142e-08 8.6197239e-07 -508.09505 0 777700 -508.09505 -508.09505 -5.7482459e-10 2.9872815e-07 -1.2482135e-07 -1.7563127e-07 -508.09505 0 777731 -508.09505 -508.09505 2.431024e-07 1.3713415e-07 1.9652671e-07 3.9564633e-07 -508.09505 0 Loop time of 1.18921 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.094241617 -508.095052158 -508.095052158 Force two-norm initial, final = 0.469281 3.65241e-10 Force max component initial, final = 0.316883 3.12107e-10 Final line search alpha, max atom move = 1 3.12107e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 87.22 Neigh | 0.014723 | 0.014723 | 0.014723 | 0.0 | 1.24 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 2.79 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.10 Other | | 0.1027 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777731 -508.01043 -508.01043 131.24094 108.47353 -303.60936 588.85864 -508.01043 0 777800 -508.01254 -508.01254 39.130021 20.365278 58.178712 38.846074 -508.01254 0 777900 -508.01257 -508.01257 -0.61447348 -0.9052473 -1.2898234 0.35165026 -508.01257 0 778000 -508.01257 -508.01257 -1.1349059 0.28198586 -2.3759104 -1.3107932 -508.01257 0 778100 -508.01257 -508.01257 0.38558654 0.18900279 0.53052569 0.43723114 -508.01257 0 778200 -508.01257 -508.01257 0.13155263 0.27868534 -0.071779625 0.18775217 -508.01257 0 778300 -508.01257 -508.01257 0.005822982 0.01271548 -0.0022655305 0.0070189967 -508.01257 0 778400 -508.01257 -508.01257 6.0442516e-05 0.00010618907 0.00012603235 -5.0893873e-05 -508.01257 0 778500 -508.01257 -508.01257 -1.2771154e-07 -3.4096042e-07 1.6981288e-06 -1.740303e-06 -508.01257 0 778600 -508.01257 -508.01257 -5.1037664e-09 -9.0480131e-09 8.337542e-10 -7.0970405e-09 -508.01257 0 778700 -508.01257 -508.01257 2.2551169e-09 -4.2685692e-09 5.8521665e-09 5.1817534e-09 -508.01257 0 778800 -508.01257 -508.01257 1.3332828e-08 2.2544153e-08 1.2522928e-08 4.9314038e-09 -508.01257 0 778826 -508.01257 -508.01257 5.1804051e-09 2.6702775e-09 4.2836803e-09 8.5872574e-09 -508.01257 0 Loop time of 1.15281 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.01043272 -508.012574173 -508.012574173 Force two-norm initial, final = 0.566346 7.97691e-12 Force max component initial, final = 0.464591 6.77446e-12 Final line search alpha, max atom move = 1 6.77446e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99181 | 0.99181 | 0.99181 | 0.0 | 86.03 Neigh | 0.026093 | 0.026093 | 0.026093 | 0.0 | 2.26 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 2.88 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.10 Other | | 0.1003 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778826 -507.91202 -507.91202 158.65219 -83.452712 -226.81492 786.22419 -507.91202 0 778900 -507.91507 -507.91507 32.361706 27.281781 28.347797 41.455538 -507.91507 0 779000 -507.91514 -507.91514 6.1683075 11.583876 10.572861 -3.6518141 -507.91514 0 779100 -507.91515 -507.91515 0.22680831 0.22916391 0.61947176 -0.16821073 -507.91515 0 779200 -507.91515 -507.91515 -0.1805117 -0.37575233 -0.0092141647 -0.15656859 -507.91515 0 779300 -507.91515 -507.91515 0.077029933 0.095890793 0.085546362 0.049652645 -507.91515 0 779400 -507.91515 -507.91515 0.00010809008 0.0013152068 -0.0022297228 0.0012387863 -507.91515 0 779448 -507.91515 -507.91515 -0.00010039147 -0.007953076 0.0073589686 0.00029293297 -507.91515 0 Loop time of 0.756004 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.912022556 -507.915145452 -507.915145452 Force two-norm initial, final = 0.691954 8.66294e-06 Force max component initial, final = 0.620427 6.2779e-06 Final line search alpha, max atom move = 1 6.2779e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5439 | 0.5439 | 0.5439 | 0.0 | 71.94 Neigh | 0.12947 | 0.12947 | 0.12947 | 0.0 | 17.13 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 3.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.05501 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 266 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 : 779448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779448 -507.80193 -507.80193 119.98328 -268.69624 -207.39836 836.04443 -507.80193 0 779500 -507.80508 -507.80508 -24.066647 -10.739009 -25.201033 -36.2599 -507.80508 0 779600 -507.80514 -507.80514 -0.56661105 -0.69634179 -0.43654309 -0.56694826 -507.80514 0 779700 -507.80514 -507.80514 0.004413174 0.09834213 -0.070705406 -0.014397202 -507.80514 0 779768 -507.80514 -507.80514 0.00052191879 -0.005377641 -0.0016465055 0.0085899029 -507.80514 0 Loop time of 0.339648 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 = -507.801934225 -507.805144315 -507.805144315 Force two-norm initial, final = 0.75234 8.113e-06 Force max component initial, final = 0.659896 6.77904e-06 Final line search alpha, max atom move = 1 6.77904e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27933 | 0.27933 | 0.27933 | 0.0 | 82.24 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 6.25 Comm | 0.010436 | 0.010436 | 0.010436 | 0.0 | 3.07 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.10 Other | | 0.02825 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779768 -507.68233 -507.68233 133.48188 -364.39771 -160.7206 925.56394 -507.68233 0 779800 -507.68592 -507.68592 -36.620019 -74.226414 -183.73057 148.09693 -507.68592 0 779900 -507.68628 -507.68628 4.8500856 5.4831201 6.5336859 2.5334509 -507.68628 0 780000 -507.68628 -507.68628 -1.1423546 -0.3890054 -1.7982957 -1.2397626 -507.68628 0 780100 -507.68628 -507.68628 -0.0049673299 -0.015669044 -0.022375578 0.023142632 -507.68628 0 780200 -507.68628 -507.68628 4.8215373e-05 0.00024156587 -0.00014619676 4.9277005e-05 -507.68628 0 780300 -507.68628 -507.68628 -2.786184e-07 -2.8250361e-07 -4.3504585e-07 -1.1830574e-07 -507.68628 0 780400 -507.68628 -507.68628 2.9860574e-12 1.331187e-09 5.4605486e-09 -6.7827775e-09 -507.68628 0 780429 -507.68628 -507.68628 2.2883557e-10 2.5066105e-09 -3.7961299e-10 -1.4404908e-09 -507.68628 0 Loop time of 0.694407 on 1 procs for 661 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 = -507.682332889 -507.686282554 -507.686282554 Force two-norm initial, final = 0.837775 4.61914e-12 Force max component initial, final = 0.730714 1.9798e-12 Final line search alpha, max atom move = 1 1.9798e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58714 | 0.58714 | 0.58714 | 0.0 | 84.55 Neigh | 0.025427 | 0.025427 | 0.025427 | 0.0 | 3.66 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 2.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.06039 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780429 -507.56246 -507.56246 188.35277 -398.61051 -95.688213 1059.357 -507.56246 0 780500 -507.56788 -507.56788 94.559782 32.313074 141.3451 110.02117 -507.56788 0 780600 -507.56799 -507.56799 0.085095533 2.4309688 0.2758861 -2.4515683 -507.56799 0 780700 -507.56799 -507.56799 2.2854055 3.4220086 3.1233335 0.31087446 -507.56799 0 780800 -507.56799 -507.56799 0.82650828 -0.35074486 -0.98799019 3.8182599 -507.56799 0 780900 -507.56799 -507.56799 -0.098474871 -0.37126982 -0.010329975 0.086175181 -507.56799 0 781000 -507.56799 -507.56799 -0.038025528 -0.02027781 -0.042611136 -0.051187637 -507.56799 0 781100 -507.56799 -507.56799 -0.0028029145 0.025284738 -0.027853852 -0.0058396295 -507.56799 0 781200 -507.56799 -507.56799 0.0011803717 0.004342693 0.0079214983 -0.0087230763 -507.56799 0 781300 -507.56799 -507.56799 9.8415245e-07 1.1527404e-06 7.1259284e-07 1.0871241e-06 -507.56799 0 781366 -507.56799 -507.56799 -2.3066428e-08 -4.3840424e-08 -1.2496405e-08 -1.2862456e-08 -507.56799 0 Loop time of 0.913526 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.562455188 -507.567989268 -507.567989268 Force two-norm initial, final = 0.947173 3.78339e-11 Force max component initial, final = 0.836566 3.46397e-11 Final line search alpha, max atom move = 1 3.46397e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78628 | 0.78628 | 0.78628 | 0.0 | 86.07 Neigh | 0.019341 | 0.019341 | 0.019341 | 0.0 | 2.12 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 2.95 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.10 Other | | 0.07984 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781366 -507.54416 -507.54416 -32.551074 39.993226 -271.87384 134.2274 -507.54416 0 781400 -507.54426 -507.54426 0.13284467 -1.3373533 -1.5671251 3.3030124 -507.54426 0 781500 -507.54426 -507.54426 -0.31173537 -1.0572752 0.27713687 -0.15506779 -507.54426 0 781600 -507.54426 -507.54426 -0.055122857 -0.020774667 0.095650904 -0.24024481 -507.54426 0 781700 -507.54426 -507.54426 -0.0089655025 -0.018176856 -0.026650898 0.017931247 -507.54426 0 781800 -507.54426 -507.54426 -0.001186337 -0.0012287729 -0.0011489556 -0.0011812825 -507.54426 0 781900 -507.54426 -507.54426 1.8101022e-06 1.4377026e-06 1.3825978e-06 2.6100063e-06 -507.54426 0 781953 -507.54426 -507.54426 4.1542522e-08 1.2778515e-07 -1.916459e-07 1.8848832e-07 -507.54426 0 Loop time of 0.576422 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.544159644 -507.544263425 -507.544263425 Force two-norm initial, final = 0.244689 2.35735e-10 Force max component initial, final = 0.21478 1.51418e-10 Final line search alpha, max atom move = 1 1.51418e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5017 | 0.5017 | 0.5017 | 0.0 | 87.04 Neigh | 0.0061591 | 0.0061591 | 0.0061591 | 0.0 | 1.07 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 2.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.11 Other | | 0.05117 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781953 -507.42719 -507.42719 113.39855 -522.25437 -110.0155 972.46553 -507.42719 0 782000 -507.43221 -507.43221 24.143311 28.315037 17.619917 26.49498 -507.43221 0 782100 -507.43234 -507.43234 -7.2765575 -8.3000763 -6.8846727 -6.6449236 -507.43234 0 782200 -507.43235 -507.43235 -1.3244556 -4.1946823 -5.7865074 6.0078229 -507.43235 0 782300 -507.43235 -507.43235 -2.3186 -2.8786461 -3.5130535 -0.56410042 -507.43235 0 782400 -507.43235 -507.43235 -0.06345127 -0.015752571 -0.031146654 -0.14345458 -507.43235 0 782500 -507.43235 -507.43235 0.0071381882 0.015222964 0.0079627896 -0.001771189 -507.43235 0 782600 -507.43235 -507.43235 -4.957115e-07 1.0390834e-05 -3.7452339e-05 2.5574371e-05 -507.43235 0 782700 -507.43235 -507.43235 3.0303132e-07 3.4341773e-07 2.9509094e-07 2.705853e-07 -507.43235 0 782800 -507.43235 -507.43235 1.3115896e-08 1.5626795e-08 1.0754061e-08 1.2966832e-08 -507.43235 0 782875 -507.43235 -507.43235 3.3737678e-09 1.945086e-09 4.1315454e-09 4.0446719e-09 -507.43235 0 Loop time of 0.953466 on 1 procs for 922 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.427192945 -507.432346944 -507.432346944 Force two-norm initial, final = 0.926075 7.54185e-12 Force max component initial, final = 0.768261 3.26475e-12 Final line search alpha, max atom move = 1 3.26475e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78633 | 0.78633 | 0.78633 | 0.0 | 82.47 Neigh | 0.056568 | 0.056568 | 0.056568 | 0.0 | 5.93 Comm | 0.029481 | 0.029481 | 0.029481 | 0.0 | 3.09 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.08 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 106 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 : 782875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782875 -507.32682 -507.32682 8.6427621 -617.86612 -120.26639 764.06079 -507.32682 0 782900 -507.33018 -507.33018 46.154658 35.932175 -11.855506 114.3873 -507.33018 0 783000 -507.3304 -507.3304 -0.62765797 -7.6263086 6.4342176 -0.690883 -507.3304 0 783100 -507.33041 -507.33041 -0.99036681 -2.1489793 -1.2365989 0.41447768 -507.33041 0 783200 -507.33041 -507.33041 -0.35182194 -1.2352886 0.2907036 -0.11088087 -507.33041 0 783300 -507.33041 -507.33041 -0.042442058 0.18985339 -0.12467945 -0.19250012 -507.33041 0 783400 -507.33041 -507.33041 -0.22119943 -0.10291716 -0.42037377 -0.14030736 -507.33041 0 783500 -507.33041 -507.33041 -0.015456247 -0.046167318 0.0077654776 -0.0079668991 -507.33041 0 783600 -507.33041 -507.33041 -0.025866591 -0.07537636 0.010741657 -0.012965071 -507.33041 0 783700 -507.33041 -507.33041 -8.9517744e-05 0.00037876031 0.00020468592 -0.00085199946 -507.33041 0 783800 -507.33041 -507.33041 -2.3616449e-05 -0.00012211126 -0.00030948618 0.0003607481 -507.33041 0 783900 -507.33041 -507.33041 -1.0448643e-06 -3.0733635e-07 -5.2421422e-07 -2.3030423e-06 -507.33041 0 784000 -507.33041 -507.33041 -5.483686e-09 -2.048655e-08 4.2859235e-08 -3.8823744e-08 -507.33041 0 784081 -507.33041 -507.33041 -1.3950493e-09 -2.4173471e-09 -1.2061565e-09 -5.6164425e-10 -507.33041 0 Loop time of 1.24184 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.326817163 -507.33040583 -507.33040583 Force two-norm initial, final = 0.822874 3.10272e-12 Force max component initial, final = 0.603836 1.91132e-12 Final line search alpha, max atom move = 1 1.91132e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 85.97 Neigh | 0.026626 | 0.026626 | 0.026626 | 0.0 | 2.14 Comm | 0.036333 | 0.036333 | 0.036333 | 0.0 | 2.93 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.10 Other | | 0.1097 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784081 -507.2373 -507.2373 -64.023699 -640.11576 -134.15426 582.19892 -507.2373 0 784100 -507.23935 -507.23935 -15.384991 -52.042894 18.705901 -12.817981 -507.23935 0 784200 -507.23967 -507.23967 -2.792448 -0.46354769 -2.544386 -5.3694102 -507.23967 0 784300 -507.23967 -507.23967 0.61514234 -1.2164175 0.4261223 2.6357222 -507.23967 0 784400 -507.23967 -507.23967 0.50604843 0.51834228 0.95701624 0.04278676 -507.23967 0 784500 -507.23967 -507.23967 0.0037347509 0.0043318887 0.0025669806 0.0043053835 -507.23967 0 784600 -507.23967 -507.23967 6.2529286e-07 -3.8545734e-06 -6.2300802e-06 1.1960532e-05 -507.23967 0 784700 -507.23967 -507.23967 -2.5890145e-09 -2.7682876e-08 5.2507909e-09 1.4665042e-08 -507.23967 0 784800 -507.23967 -507.23967 -1.0281302e-09 -1.7743618e-08 5.3317997e-10 1.4126047e-08 -507.23967 0 784810 -507.23967 -507.23967 1.7637974e-08 1.9967387e-08 2.2310644e-08 1.0635892e-08 -507.23967 0 Loop time of 0.706645 on 1 procs for 729 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 = -507.237296932 -507.239667416 -507.239667416 Force two-norm initial, final = 0.72364 2.51614e-11 Force max component initial, final = 0.506021 1.76384e-11 Final line search alpha, max atom move = 1 1.76384e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60992 | 0.60992 | 0.60992 | 0.0 | 86.31 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.99 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 2.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.10 Other | | 0.06116 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784810 -507.16072 -507.16072 -95.668218 -581.63744 -143.76234 438.39513 -507.16072 0 784900 -507.16221 -507.16221 -4.9596812 -12.189086 -3.7900811 1.1001239 -507.16221 0 785000 -507.16221 -507.16221 -0.038715042 -0.47422615 0.44681705 -0.088736034 -507.16221 0 785100 -507.16221 -507.16221 0.0022139635 0.0048254763 -0.041392651 0.043209065 -507.16221 0 785200 -507.16221 -507.16221 -6.5623189e-06 -3.2561069e-06 -1.0675185e-05 -5.7556643e-06 -507.16221 0 785257 -507.16221 -507.16221 1.7105319e-05 1.3360413e-05 1.6172606e-05 2.1782937e-05 -507.16221 0 Loop time of 0.462601 on 1 procs for 447 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 = -507.160718794 -507.16221466 -507.16221466 Force two-norm initial, final = 0.611008 2.393e-08 Force max component initial, final = 0.459883 1.72218e-08 Final line search alpha, max atom move = 1 1.72218e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37809 | 0.37809 | 0.37809 | 0.0 | 81.73 Neigh | 0.031142 | 0.031142 | 0.031142 | 0.0 | 6.73 Comm | 0.014526 | 0.014526 | 0.014526 | 0.0 | 3.14 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.03833 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785257 -507.09954 -507.09954 -80.943297 -441.17522 -135.19191 333.53725 -507.09954 0 785300 -507.10041 -507.10041 0.71701117 -24.56896 39.85535 -13.135357 -507.10041 0 785400 -507.10044 -507.10044 0.20440354 0.14940051 0.014391354 0.44941875 -507.10044 0 785500 -507.10044 -507.10044 0.30943697 0.30604226 0.43954099 0.18272765 -507.10044 0 785600 -507.10044 -507.10044 -0.01560627 0.0052966626 -0.016732898 -0.035382573 -507.10044 0 785638 -507.10044 -507.10044 0.014396469 0.0068782099 0.01375533 0.022555868 -507.10044 0 Loop time of 0.39694 on 1 procs for 381 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 = -507.099539521 -507.100443109 -507.100443109 Force two-norm initial, final = 0.469232 2.21813e-05 Force max component initial, final = 0.348873 1.78358e-05 Final line search alpha, max atom move = 1 1.78358e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33375 | 0.33375 | 0.33375 | 0.0 | 84.08 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 4.26 Comm | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.10 Other | | 0.0339 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785638 -507.05594 -507.05594 -38.86213 -251.97339 -115.22327 250.61027 -507.05594 0 785700 -507.05641 -507.05641 -1.5187074 -6.8140441 12.719267 -10.461345 -507.05641 0 785800 -507.05643 -507.05643 -3.5484682 -7.7218466 -0.37143762 -2.5521205 -507.05643 0 785900 -507.05643 -507.05643 2.2276494 4.7857889 -0.67411008 2.5712694 -507.05643 0 786000 -507.05643 -507.05643 -0.2132762 -0.51774718 -0.18058015 0.058498733 -507.05643 0 786100 -507.05643 -507.05643 0.10494308 0.034122095 0.099015069 0.18169207 -507.05643 0 786200 -507.05643 -507.05643 -0.0029981758 0.022682547 0.035561208 -0.067238282 -507.05643 0 786300 -507.05643 -507.05643 -0.0044441527 -0.0028124483 -0.00045185121 -0.010068159 -507.05643 0 786400 -507.05643 -507.05643 -0.00032888842 -0.00025488843 -0.00039695937 -0.00033481746 -507.05643 0 786500 -507.05643 -507.05643 5.849976e-08 7.982949e-08 3.0697238e-08 6.4972552e-08 -507.05643 0 786586 -507.05643 -507.05643 -3.5202829e-10 5.4527074e-10 -5.0645736e-10 -1.0948982e-09 -507.05643 0 Loop time of 0.981984 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.055943572 -507.056434251 -507.056434251 Force two-norm initial, final = 0.310823 2.18296e-12 Force max component initial, final = 0.199279 8.6591e-13 Final line search alpha, max atom move = 1 8.6591e-13 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84385 | 0.84385 | 0.84385 | 0.0 | 85.93 Neigh | 0.025185 | 0.025185 | 0.025185 | 0.0 | 2.56 Comm | 0.028171 | 0.028171 | 0.028171 | 0.0 | 2.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.08366 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786586 -507.03097 -507.03097 -5.4167931 -89.406168 -89.898645 163.05443 -507.03097 0 786600 -507.03113 -507.03113 -0.99504739 -4.3645558 -5.2579289 6.6373425 -507.03113 0 786700 -507.03115 -507.03115 -2.6487517 -2.6600905 -0.43085597 -4.8553087 -507.03115 0 786800 -507.03115 -507.03115 -4.535648 -5.6599252 -4.0122428 -3.9347759 -507.03115 0 786900 -507.03115 -507.03115 -7.7785026 -6.9778455 -8.3991895 -7.9584727 -507.03115 0 787000 -507.03115 -507.03115 -0.32919886 -0.43135437 -0.26547275 -0.29076945 -507.03115 0 787100 -507.03115 -507.03115 -3.2560014e-05 -7.4817691e-05 -8.5784177e-05 6.2921827e-05 -507.03115 0 787200 -507.03115 -507.03115 -8.4784031e-06 -8.1406917e-06 -9.932657e-06 -7.3618605e-06 -507.03115 0 787300 -507.03115 -507.03115 -1.0523899e-07 -9.1304443e-08 -3.4737373e-07 1.229612e-07 -507.03115 0 787400 -507.03115 -507.03115 1.1125815e-09 -3.358136e-09 3.5645014e-09 3.1313791e-09 -507.03115 0 787422 -507.03115 -507.03115 -9.259416e-09 -5.3968071e-09 -1.092397e-08 -1.145747e-08 -507.03115 0 Loop time of 0.884236 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.030967124 -507.031154699 -507.031154699 Force two-norm initial, final = 0.173455 1.33903e-11 Force max component initial, final = 0.12897 9.06242e-12 Final line search alpha, max atom move = 1 9.06242e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77167 | 0.77167 | 0.77167 | 0.0 | 87.27 Neigh | 0.0092571 | 0.0092571 | 0.0092571 | 0.0 | 1.05 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07747 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787422 -507.02391 -507.02391 6.1487295 11.239987 -52.335287 59.541488 -507.02391 0 787500 -507.02393 -507.02393 -2.1915182 -4.9161063 -1.7580675 0.099619172 -507.02393 0 787600 -507.02393 -507.02393 -0.8015547 -2.1221727 -0.63259594 0.35010453 -507.02393 0 787700 -507.02393 -507.02393 -0.1922002 0.017207515 -0.16868894 -0.42511917 -507.02393 0 787800 -507.02393 -507.02393 -0.011278654 -0.014191294 -0.012480699 -0.0071639684 -507.02393 0 787900 -507.02393 -507.02393 -3.6963225e-06 -1.4453507e-05 -6.3060518e-06 9.6705914e-06 -507.02393 0 788000 -507.02393 -507.02393 -8.7170013e-07 2.4388238e-07 -8.9426619e-07 -1.9647166e-06 -507.02393 0 788100 -507.02393 -507.02393 -2.7857904e-08 -1.3297053e-08 -3.5328315e-08 -3.4948343e-08 -507.02393 0 788186 -507.02393 -507.02393 -1.8304325e-09 -3.2007805e-09 -4.8623415e-10 -1.8042828e-09 -507.02393 0 Loop time of 0.780055 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.023911112 -507.023931847 -507.023931847 Force two-norm initial, final = 0.0659516 3.57835e-12 Force max component initial, final = 0.0470988 2.53193e-12 Final line search alpha, max atom move = 1 2.53193e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6866 | 0.6866 | 0.6866 | 0.0 | 88.02 Neigh | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.24 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.10 Other | | 0.06885 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788186 -507.03456 -507.03456 19.079572 116.11425 -8.819615 -50.05592 -507.03456 0 788200 -507.03459 -507.03459 -0.59383501 22.483178 -24.570331 0.30564728 -507.03459 0 788300 -507.0346 -507.0346 1.9387833 3.480949 4.2193808 -1.8839798 -507.0346 0 788400 -507.0346 -507.0346 0.84217181 0.47812402 1.095344 0.95304743 -507.0346 0 788500 -507.0346 -507.0346 -0.17334225 -1.1595342 0.088491223 0.5510162 -507.0346 0 788600 -507.0346 -507.0346 0.02767512 0.01933559 0.033170553 0.030519217 -507.0346 0 788700 -507.0346 -507.0346 8.3365933e-05 0.0010380406 2.8859298e-05 -0.0008168021 -507.0346 0 788795 -507.0346 -507.0346 -2.2580882e-06 -1.1709077e-05 1.7614673e-05 -1.2679861e-05 -507.0346 0 Loop time of 0.595552 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.034560951 -507.034598679 -507.034598679 Force two-norm initial, final = 0.103975 3.45992e-08 Force max component initial, final = 0.0918523 1.39342e-08 Final line search alpha, max atom move = 1 1.39342e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52217 | 0.52217 | 0.52217 | 0.0 | 87.68 Neigh | 0.0049815 | 0.0049815 | 0.0049815 | 0.0 | 0.84 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.80 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.05094 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788795 -507.06478 -507.06478 15.764256 204.81959 25.039144 -182.56596 -507.06478 0 788800 -507.06496 -507.06496 -80.261879 -107.39539 -57.750036 -75.640212 -507.06496 0 788900 -507.06504 -507.06504 0.77706502 1.3108038 -2.4456192 3.4660105 -507.06504 0 789000 -507.06504 -507.06504 -0.20913603 -0.0048978707 -0.19016628 -0.43234392 -507.06504 0 789100 -507.06504 -507.06504 0.0010454608 0.0025664844 0.00064753221 -7.7634308e-05 -507.06504 0 789200 -507.06504 -507.06504 8.2617978e-07 1.3553974e-05 -1.0510979e-05 -5.6445624e-07 -507.06504 0 789300 -507.06504 -507.06504 7.6834523e-08 8.6907356e-08 1.171953e-07 2.6400913e-08 -507.06504 0 789400 -507.06504 -507.06504 -1.0308536e-08 -2.2603879e-08 -1.4722623e-08 6.4008943e-09 -507.06504 0 789425 -507.06504 -507.06504 -5.159322e-09 4.4702769e-09 -1.2162815e-08 -7.7854279e-09 -507.06504 0 Loop time of 0.650485 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.06477676 -507.065041499 -507.065041499 Force two-norm initial, final = 0.228548 1.24263e-11 Force max component initial, final = 0.162019 9.62073e-12 Final line search alpha, max atom move = 1 9.62073e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 85.09 Neigh | 0.021932 | 0.021932 | 0.021932 | 0.0 | 3.37 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.05531 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789425 -507.11589 -507.11589 30.026758 347.62117 52.799383 -310.34028 -507.11589 0 789500 -507.11654 -507.11654 58.022892 48.919246 68.955873 56.193557 -507.11654 0 789600 -507.11655 -507.11655 0.51176692 0.80478433 4.4547722 -3.7242557 -507.11655 0 789700 -507.11655 -507.11655 -0.0013313984 -0.013458958 0.015634302 -0.00616954 -507.11655 0 789800 -507.11655 -507.11655 4.7875315e-06 -5.4539498e-05 5.5176899e-05 1.3725194e-05 -507.11655 0 789817 -507.11655 -507.11655 2.2092439e-06 -0.00011978951 -0.00013641413 0.00026283138 -507.11655 0 Loop time of 0.46619 on 1 procs for 392 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.115887339 -507.116552731 -507.116552731 Force two-norm initial, final = 0.386092 4.75928e-07 Force max component initial, final = 0.274955 2.07894e-07 Final line search alpha, max atom move = 1 2.07894e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37428 | 0.37428 | 0.37428 | 0.0 | 80.29 Neigh | 0.037929 | 0.037929 | 0.037929 | 0.0 | 8.14 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 3.18 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.03857 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789817 -507.18725 -507.18725 45.858561 493.88673 77.10646 -433.41751 -507.18725 0 789900 -507.18845 -507.18845 8.2989057 9.9358897 14.044584 0.91624347 -507.18845 0 790000 -507.18846 -507.18846 1.2920668 -1.3755975 3.3712453 1.8805526 -507.18846 0 790100 -507.18846 -507.18846 0.22609023 -0.11674067 0.58563913 0.20937222 -507.18846 0 790200 -507.18846 -507.18846 0.025398473 0.036456171 0.10466473 -0.064925481 -507.18846 0 790300 -507.18846 -507.18846 0.014817818 0.020944582 0.0084551485 0.015053722 -507.18846 0 790400 -507.18846 -507.18846 1.2630423e-05 -6.0295415e-05 -5.9563288e-06 0.00010414301 -507.18846 0 790500 -507.18846 -507.18846 2.749225e-07 -4.7350282e-06 3.6906863e-06 1.8691095e-06 -507.18846 0 790600 -507.18846 -507.18846 -5.2613037e-09 -6.045337e-09 -2.048819e-08 1.0749616e-08 -507.18846 0 790631 -507.18846 -507.18846 -3.588318e-08 -4.9058886e-08 -1.9067242e-08 -3.9523412e-08 -507.18846 0 Loop time of 0.834686 on 1 procs for 814 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 = -507.187249091 -507.188459062 -507.188459062 Force two-norm initial, final = 0.542547 5.24928e-11 Force max component initial, final = 0.390593 3.87872e-11 Final line search alpha, max atom move = 1 3.87872e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71719 | 0.71719 | 0.71719 | 0.0 | 85.92 Neigh | 0.021412 | 0.021412 | 0.021412 | 0.0 | 2.57 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.07101 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790631 -507.27693 -507.27693 39.741831 593.6985 88.197798 -562.67081 -507.27693 0 790700 -507.27885 -507.27885 33.781949 12.004571 54.204579 35.136696 -507.27885 0 790800 -507.27887 -507.27887 1.2763463 4.5997185 -3.7882178 3.0175381 -507.27887 0 790900 -507.27887 -507.27887 1.4778765 3.206401 -1.0469497 2.2741783 -507.27887 0 791000 -507.27887 -507.27887 0.0079003288 -0.015134441 0.23651993 -0.1976845 -507.27887 0 791100 -507.27887 -507.27887 -0.019938065 0.011344785 -0.052570348 -0.018588632 -507.27887 0 791200 -507.27887 -507.27887 0.00065135583 1.0069652e-05 -0.00022196279 0.0021659606 -507.27887 0 791300 -507.27887 -507.27887 -2.1311309e-06 -9.6520489e-07 5.3743307e-05 -5.9171494e-05 -507.27887 0 791301 -507.27887 -507.27887 -1.9750069e-06 -1.5745985e-05 -1.9325079e-05 2.9146043e-05 -507.27887 0 Loop time of 0.72301 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.276933624 -507.27887229 -507.27887229 Force two-norm initial, final = 0.675254 5.13767e-08 Force max component initial, final = 0.469453 2.30481e-08 Final line search alpha, max atom move = 1 2.30481e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61273 | 0.61273 | 0.61273 | 0.0 | 84.75 Neigh | 0.027575 | 0.027575 | 0.027575 | 0.0 | 3.81 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.0609 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791301 -507.38263 -507.38263 -2.1072061 628.08909 81.311598 -715.72231 -507.38263 0 791400 -507.38557 -507.38557 4.8046647 2.645745 8.9638498 2.8043992 -507.38557 0 791500 -507.38558 -507.38558 0.035323668 -0.014834048 -0.030676588 0.15148164 -507.38558 0 791600 -507.38558 -507.38558 -0.023202195 -0.012025841 0.054940122 -0.11252087 -507.38558 0 791700 -507.38558 -507.38558 2.6874853e-05 2.7937837e-05 -5.6489063e-06 5.8335628e-05 -507.38558 0 791800 -507.38558 -507.38558 -1.5448543e-07 -1.4193488e-07 -1.8384717e-07 -1.3767424e-07 -507.38558 0 791887 -507.38558 -507.38558 1.5991396e-08 1.3237028e-08 1.4478375e-08 2.0258785e-08 -507.38558 0 Loop time of 0.64174 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.382633652 -507.385580741 -507.385580741 Force two-norm initial, final = 0.787274 2.92301e-11 Force max component initial, final = 0.56583 1.60172e-11 Final line search alpha, max atom move = 1 1.60172e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54776 | 0.54776 | 0.54776 | 0.0 | 85.36 Neigh | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.08 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 2.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.05491 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791887 -507.50261 -507.50261 -85.931029 594.1258 71.514937 -923.43382 -507.50261 0 791900 -507.50613 -507.50613 -225.71217 -168.53479 -359.86956 -148.73215 -507.50613 0 792000 -507.50696 -507.50696 61.765284 67.754238 35.686727 81.854886 -507.50696 0 792100 -507.50703 -507.50703 -6.7576311 -4.7410577 -5.8092649 -9.7225707 -507.50703 0 792200 -507.50703 -507.50703 0.75620386 1.980571 2.0337086 -1.745668 -507.50703 0 792300 -507.50703 -507.50703 0.57139419 -1.0115531 0.69206955 2.0336661 -507.50703 0 792400 -507.50703 -507.50703 0.64677435 0.38183278 0.041852586 1.5166377 -507.50703 0 792500 -507.50703 -507.50703 -0.017259912 0.27400799 -0.2229369 -0.10285082 -507.50703 0 792600 -507.50703 -507.50703 -0.40150727 -0.57961961 -0.2917404 -0.33316181 -507.50703 0 792700 -507.50703 -507.50703 0.0022197924 0.002506041 -0.00098837283 0.0051417091 -507.50703 0 792800 -507.50703 -507.50703 6.7390362e-07 3.6507088e-06 1.9500872e-06 -3.5790851e-06 -507.50703 0 792900 -507.50703 -507.50703 3.6549909e-08 1.0640178e-07 2.8732551e-07 -2.8407756e-07 -507.50703 0 793000 -507.50703 -507.50703 -1.9081299e-08 -3.3718966e-08 -1.7147641e-08 -6.3772892e-09 -507.50703 0 793076 -507.50703 -507.50703 2.2694824e-09 1.3276435e-09 2.7472733e-09 2.7335304e-09 -507.50703 0 Loop time of 1.34473 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.502613485 -507.507034585 -507.507034585 Force two-norm initial, final = 0.909004 4.46867e-12 Force max component initial, final = 0.729861 2.17091e-12 Final line search alpha, max atom move = 1 2.17091e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 80.54 Neigh | 0.11049 | 0.11049 | 0.11049 | 0.0 | 8.22 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 3.12 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.09 Other | | 0.1078 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 228 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 : 793076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793076 -507.63674 -507.63674 -204.78465 491.37678 59.674305 -1165.405 -507.63674 0 793100 -507.64233 -507.64233 54.555538 17.184666 34.45829 112.02366 -507.64233 0 793200 -507.64299 -507.64299 -18.453802 -8.591003 -31.807085 -14.963318 -507.64299 0 793300 -507.643 -507.643 -1.6671662 -3.6771546 0.84931711 -2.1736612 -507.643 0 793400 -507.643 -507.643 -0.46289607 -1.4029198 -0.12645684 0.14068843 -507.643 0 793500 -507.643 -507.643 -0.083042318 0.23778072 -0.0095192864 -0.47738839 -507.643 0 793600 -507.643 -507.643 -0.052716477 -0.14030983 -0.16072942 0.14288982 -507.643 0 793700 -507.643 -507.643 -0.0056960507 -0.011364669 0.010002257 -0.01572574 -507.643 0 793800 -507.643 -507.643 -4.2267171e-06 -1.9007135e-05 -4.7644957e-05 5.3971941e-05 -507.643 0 793900 -507.643 -507.643 2.5050749e-06 2.300182e-06 2.2551956e-06 2.9598469e-06 -507.643 0 793946 -507.643 -507.643 7.2287209e-09 5.1136855e-09 5.1017703e-09 1.1470707e-08 -507.643 0 Loop time of 0.934036 on 1 procs for 870 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.636744645 -507.643004764 -507.643004764 Force two-norm initial, final = 1.04691 1.69075e-11 Force max component initial, final = 0.92081 9.06399e-12 Final line search alpha, max atom move = 1 9.06399e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7928 | 0.7928 | 0.7928 | 0.0 | 84.88 Neigh | 0.033864 | 0.033864 | 0.033864 | 0.0 | 3.63 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 2.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.10 Other | | 0.07929 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793946 -507.78512 -507.78512 -284.75981 375.98891 57.509433 -1287.7778 -507.78512 0 794000 -507.79163 -507.79163 -93.470933 -96.5372 -68.165539 -115.71006 -507.79163 0 794100 -507.79182 -507.79182 -3.4326039 1.7642434 6.3164335 -18.378488 -507.79182 0 794200 -507.79182 -507.79182 -1.3765236 0.14573947 1.9086602 -6.1839705 -507.79182 0 794300 -507.79182 -507.79182 -0.18020944 0.31432178 -0.24152119 -0.61342891 -507.79182 0 794400 -507.79182 -507.79182 -0.28322305 -0.46115792 -0.529271 0.14075976 -507.79182 0 794500 -507.79182 -507.79182 -0.122597 -0.18882352 -0.20535078 0.026383299 -507.79182 0 794600 -507.79182 -507.79182 -0.0091772006 -0.01292064 -0.023701825 0.0090908638 -507.79182 0 794700 -507.79182 -507.79182 4.9764973e-07 2.3633573e-06 -1.5200063e-05 1.4329655e-05 -507.79182 0 794800 -507.79182 -507.79182 -2.7025629e-08 -8.4236853e-08 2.0640487e-08 -1.748052e-08 -507.79182 0 794900 -507.79182 -507.79182 -8.0691904e-09 -4.0310879e-09 2.1048162e-09 -2.22813e-08 -507.79182 0 795000 -507.79182 -507.79182 -1.7050648e-08 -3.0910053e-08 -2.2336516e-08 2.0946252e-09 -507.79182 0 795100 -507.79182 -507.79182 3.5083413e-10 -2.9383987e-09 3.8163159e-09 1.7458524e-10 -507.79182 0 795200 -507.79182 -507.79182 -3.4194147e-09 -8.1886188e-09 -4.7035839e-09 2.6339587e-09 -507.79182 0 795276 -507.79182 -507.79182 9.8258601e-10 1.0892036e-09 4.4585651e-10 1.4126979e-09 -507.79182 0 Loop time of 1.42154 on 1 procs for 1330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.785119917 -507.791824516 -507.791824516 Force two-norm initial, final = 1.11072 1.79738e-12 Force max component initial, final = 1.01709 1.11588e-12 Final line search alpha, max atom move = 1 1.11588e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 84.19 Neigh | 0.063391 | 0.063391 | 0.063391 | 0.0 | 4.46 Comm | 0.041758 | 0.041758 | 0.041758 | 0.0 | 2.94 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.09 Other | | 0.1181 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 135 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 : 795276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795276 -507.93855 -507.93855 -227.99883 342.32628 118.61684 -1144.9396 -507.93855 0 795300 -507.94281 -507.94281 162.11783 135.43043 167.8082 183.11487 -507.94281 0 795400 -507.94323 -507.94323 22.693471 33.840179 34.256295 -0.016062362 -507.94323 0 795500 -507.94325 -507.94325 2.911759 5.5762922 5.7285406 -2.569556 -507.94325 0 795600 -507.94325 -507.94325 -1.3560907 -2.4533585 -2.568257 0.95334349 -507.94325 0 795700 -507.94325 -507.94325 -0.049856802 -0.28978053 0.2121517 -0.07194158 -507.94325 0 795800 -507.94325 -507.94325 0.27829341 -0.12285411 0.77365577 0.18407857 -507.94325 0 795900 -507.94325 -507.94325 0.067636543 0.060515843 0.087996013 0.054397772 -507.94325 0 795954 -507.94325 -507.94325 -0.024733894 0.0072095523 -0.1038256 0.02241437 -507.94325 0 Loop time of 0.866541 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.938549052 -507.943253692 -507.943253692 Force two-norm initial, final = 0.991547 8.62719e-05 Force max component initial, final = 0.903935 8.19508e-05 Final line search alpha, max atom move = 1 8.19508e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 72.86 Neigh | 0.14129 | 0.14129 | 0.14129 | 0.0 | 16.30 Comm | 0.029811 | 0.029811 | 0.029811 | 0.0 | 3.44 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.06323 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 290 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795954 -508.0829 -508.0829 -245.1922 188.80287 149.79441 -1074.1739 -508.0829 0 796000 -508.08643 -508.08643 77.166151 59.87888 106.00568 65.613887 -508.08643 0 796100 -508.08668 -508.08668 -23.479209 2.4179753 -11.97759 -60.878012 -508.08668 0 796200 -508.08672 -508.08672 -7.175895 -2.9484866 -1.3918834 -17.187315 -508.08672 0 796300 -508.08672 -508.08672 -0.99864017 -2.2860873 -3.1181362 2.408303 -508.08672 0 796400 -508.08672 -508.08672 0.2174792 0.58641117 -0.5578352 0.62386162 -508.08672 0 796500 -508.08672 -508.08672 0.024258069 0.036029859 0.019532316 0.017212031 -508.08672 0 796600 -508.08672 -508.08672 0.00243456 0.0019600193 0.0016697656 0.0036738951 -508.08672 0 796700 -508.08672 -508.08672 4.2963028e-07 -1.9038948e-05 -1.2896965e-05 3.3224804e-05 -508.08672 0 796800 -508.08672 -508.08672 1.6083969e-08 -1.14922e-08 3.5938467e-08 2.380564e-08 -508.08672 0 796900 -508.08672 -508.08672 1.1282791e-08 2.7629734e-08 -8.4200877e-10 7.060648e-09 -508.08672 0 796964 -508.08672 -508.08672 5.6946354e-09 9.7428077e-09 -1.6524602e-09 8.9935586e-09 -508.08672 0 Loop time of 1.16945 on 1 procs for 1010 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 = -508.082896125 -508.086722787 -508.086722787 Force two-norm initial, final = 0.908064 1.06202e-11 Force max component initial, final = 0.847861 7.68766e-12 Final line search alpha, max atom move = 1 7.68766e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87976 | 0.87976 | 0.87976 | 0.0 | 75.23 Neigh | 0.16521 | 0.16521 | 0.16521 | 0.0 | 14.13 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 3.32 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.08 Other | | 0.0845 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 353 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796964 -508.2131 -508.2131 -302.56677 -57.386179 192.62303 -1042.9372 -508.2131 0 797000 -508.2161 -508.2161 115.4558 65.459401 226.0206 54.887396 -508.2161 0 797100 -508.21634 -508.21634 -7.7032928 -5.674991 22.402909 -39.837796 -508.21634 0 797200 -508.21636 -508.21636 0.64492301 0.46116233 0.75073558 0.72287111 -508.21636 0 797300 -508.21636 -508.21636 2.1081509 1.5420074 2.4245731 2.3578722 -508.21636 0 797400 -508.21636 -508.21636 0.078115441 0.022289029 0.15698868 0.055068618 -508.21636 0 797500 -508.21636 -508.21636 -0.00093432623 -0.00034894531 -0.0017200599 -0.00073397345 -508.21636 0 797600 -508.21636 -508.21636 6.7400988e-06 5.9634956e-07 1.6290655e-05 3.3332915e-06 -508.21636 0 797700 -508.21636 -508.21636 -6.6242753e-09 -1.3951947e-08 -1.099627e-08 5.0753908e-09 -508.21636 0 797758 -508.21636 -508.21636 -4.5166966e-09 -8.0776728e-09 -4.3946361e-09 -1.0777811e-09 -508.21636 0 Loop time of 0.899364 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.213103174 -508.216359219 -508.216359219 Force two-norm initial, final = 0.87252 7.89403e-12 Force max component initial, final = 0.823033 6.37303e-12 Final line search alpha, max atom move = 1 6.37303e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71733 | 0.71733 | 0.71733 | 0.0 | 79.76 Neigh | 0.084065 | 0.084065 | 0.084065 | 0.0 | 9.35 Comm | 0.027797 | 0.027797 | 0.027797 | 0.0 | 3.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.06916 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 172 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 : 797758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797758 -508.32355 -508.32355 -310.36661 -315.61903 283.69721 -899.17801 -508.32355 0 797800 -508.32567 -508.32567 27.337344 42.624453 59.658687 -20.271108 -508.32567 0 797900 -508.32575 -508.32575 -3.645489 2.2361688 -8.2933376 -4.8792981 -508.32575 0 798000 -508.32575 -508.32575 -1.6703758 -2.318973 -4.1187798 1.4266254 -508.32575 0 798100 -508.32575 -508.32575 1.7600925 1.8944562 2.7688578 0.61696355 -508.32575 0 798200 -508.32575 -508.32575 -0.048180154 -0.044883915 -0.038440999 -0.061215547 -508.32575 0 798300 -508.32575 -508.32575 -0.0019974844 -8.8036687e-05 0.00027514309 -0.0061795596 -508.32575 0 798400 -508.32575 -508.32575 -2.4045448e-05 9.8038526e-05 5.3864942e-05 -0.00022403981 -508.32575 0 798500 -508.32575 -508.32575 -4.4702339e-07 1.3393703e-06 -1.9112972e-06 -7.6914327e-07 -508.32575 0 798600 -508.32575 -508.32575 7.4738277e-09 1.1858923e-08 7.4523749e-09 3.1101849e-09 -508.32575 0 798655 -508.32575 -508.32575 -1.5498787e-09 1.0016292e-09 -3.2975236e-09 -2.3537417e-09 -508.32575 0 Loop time of 0.972528 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.323547667 -508.325747211 -508.325747211 Force two-norm initial, final = 0.808476 4.81402e-12 Force max component initial, final = 0.709435 2.6007e-12 Final line search alpha, max atom move = 1 2.6007e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83242 | 0.83242 | 0.83242 | 0.0 | 85.59 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 3.11 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 2.87 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.09 Other | | 0.08093 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798655 -508.40743 -508.40743 -269.96322 -515.34587 368.37496 -662.91875 -508.40743 0 798700 -508.40855 -508.40855 -0.79921891 15.615066 0.97884816 -18.991571 -508.40855 0 798800 -508.4086 -508.4086 -0.97511755 2.7047966 3.2725732 -8.9027224 -508.4086 0 798900 -508.4086 -508.4086 -3.9451694 -0.62686068 -5.8396134 -5.369034 -508.4086 0 799000 -508.4086 -508.4086 0.70310091 2.3989524 -1.2950997 1.00545 -508.4086 0 799100 -508.4086 -508.4086 -0.15557682 -0.2448706 -0.16431815 -0.057541713 -508.4086 0 799200 -508.4086 -508.4086 0.00028819692 -0.0011636202 0.0035530361 -0.0015248251 -508.4086 0 799300 -508.4086 -508.4086 2.7360966e-05 4.4731694e-05 -1.4283785e-05 5.1634989e-05 -508.4086 0 799400 -508.4086 -508.4086 8.2664475e-08 3.7250428e-07 -1.2779353e-07 3.2826738e-09 -508.4086 0 799500 -508.4086 -508.4086 -1.7679123e-07 -1.2913582e-07 -2.6147019e-07 -1.3976767e-07 -508.4086 0 799554 -508.4086 -508.4086 -8.5457858e-10 -2.948182e-09 -3.2686067e-09 3.653053e-09 -508.4086 0 Loop time of 0.961909 on 1 procs for 899 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 = -508.407431821 -508.40860319 -508.40860319 Force two-norm initial, final = 0.735943 5.4049e-12 Force max component initial, final = 0.522931 2.88176e-12 Final line search alpha, max atom move = 1 2.88176e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82165 | 0.82165 | 0.82165 | 0.0 | 85.42 Neigh | 0.032902 | 0.032902 | 0.032902 | 0.0 | 3.42 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.84 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.09 Other | | 0.07898 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799554 -508.45976 -508.45976 -168.26338 -595.778 438.05673 -347.06888 -508.45976 0 799600 -508.46014 -508.46014 9.2422176 6.6479133 -19.0918 40.170539 -508.46014 0 799700 -508.46016 -508.46016 0.55385929 0.81894805 0.3428983 0.49973151 -508.46016 0 799800 -508.46016 -508.46016 0.071222215 0.01105792 0.20476643 -0.0021577053 -508.46016 0 799900 -508.46016 -508.46016 3.8657493e-05 2.3063731e-05 4.2234673e-05 5.0674075e-05 -508.46016 0 800000 -508.46016 -508.46016 -2.8139699e-07 -5.780303e-07 -3.8450435e-08 -2.2771023e-07 -508.46016 0 800082 -508.46016 -508.46016 6.603225e-09 1.1409905e-08 3.2903899e-09 5.1093802e-09 -508.46016 0 Loop time of 0.564703 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.459763489 -508.460162942 -508.460162942 Force two-norm initial, final = 0.647772 1.0793e-11 Force max component initial, final = 0.469894 9.00057e-12 Final line search alpha, max atom move = 1 9.00057e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47896 | 0.47896 | 0.47896 | 0.0 | 84.82 Neigh | 0.022972 | 0.022972 | 0.022972 | 0.0 | 4.07 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04604 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800082 -508.47835 -508.47835 -25.397419 -557.06844 493.38646 -12.510271 -508.47835 0 800100 -508.47849 -508.47849 -1.7232266 -6.0392772 -3.4084508 4.2780481 -508.47849 0 800200 -508.47849 -508.47849 2.5915239 0.33350149 4.6327567 2.8083134 -508.47849 0 800300 -508.4785 -508.4785 0.77802133 1.2098046 -1.1452154 2.2694748 -508.4785 0 800400 -508.4785 -508.4785 -0.63354249 -0.72206632 -1.0739022 -0.10465897 -508.4785 0 800500 -508.4785 -508.4785 0.078618609 0.077339791 0.042673516 0.11584252 -508.4785 0 800600 -508.4785 -508.4785 4.5911013e-05 -0.0016519563 0.0031530049 -0.0013633156 -508.4785 0 800700 -508.4785 -508.4785 3.4038473e-06 0.00010233086 -8.4499425e-05 -7.6198927e-06 -508.4785 0 800800 -508.4785 -508.4785 5.156943e-07 7.0536236e-07 7.4502248e-07 9.6698049e-08 -508.4785 0 800900 -508.4785 -508.4785 8.7461231e-09 -7.7657235e-09 -8.1726319e-08 1.1573041e-07 -508.4785 0 800912 -508.4785 -508.4785 -2.8916168e-08 -1.0657161e-07 2.8367584e-08 -8.5444811e-09 -508.4785 0 Loop time of 0.872993 on 1 procs for 830 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.478354322 -508.478495431 -508.478495431 Force two-norm initial, final = 0.587347 8.79504e-11 Force max component initial, final = 0.439322 8.40678e-11 Final line search alpha, max atom move = 1 8.40678e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7684 | 0.7684 | 0.7684 | 0.0 | 88.02 Neigh | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 0.66 Comm | 0.023619 | 0.023619 | 0.023619 | 0.0 | 2.71 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07416 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800912 -508.46445 -508.46445 95.574983 -484.85728 530.10851 241.47372 -508.46445 0 801000 -508.46473 -508.46473 -0.90907959 -1.3551231 1.5642384 -2.9363541 -508.46473 0 801100 -508.46473 -508.46473 -0.0087827873 0.071756687 -0.32755455 0.2294495 -508.46473 0 801200 -508.46473 -508.46473 -0.0012353638 -0.0019767693 -0.00099013236 -0.00073918968 -508.46473 0 801300 -508.46473 -508.46473 5.0723382e-08 6.9044438e-09 -7.5598523e-07 9.0125093e-07 -508.46473 0 801400 -508.46473 -508.46473 3.5387774e-08 -5.9653945e-08 6.9703174e-08 9.6114092e-08 -508.46473 0 801452 -508.46473 -508.46473 2.4132434e-09 2.0642022e-09 9.1163118e-10 4.2638968e-09 -508.46473 0 Loop time of 0.559228 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.464454209 -508.464732506 -508.464732506 Force two-norm initial, final = 0.600427 5.01658e-12 Force max component initial, final = 0.418055 3.36254e-12 Final line search alpha, max atom move = 1 3.36254e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47878 | 0.47878 | 0.47878 | 0.0 | 85.61 Neigh | 0.01864 | 0.01864 | 0.01864 | 0.0 | 3.33 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 2.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.0454 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801452 -508.42103 -508.42103 153.54781 -446.06991 547.99845 358.7149 -508.42103 0 801500 -508.42141 -508.42141 2.8776649 8.9692779 -12.92456 12.588276 -508.42141 0 801600 -508.42142 -508.42142 0.063778928 1.0524256 -0.06692222 -0.79416658 -508.42142 0 801700 -508.42142 -508.42142 -1.1128552 -0.50605631 -1.7327102 -1.0997991 -508.42142 0 801800 -508.42142 -508.42142 0.2582311 -0.075399926 0.74894043 0.10115281 -508.42142 0 801900 -508.42142 -508.42142 0.36638277 0.17556898 0.57227518 0.35130415 -508.42142 0 802000 -508.42142 -508.42142 0.0013507904 -0.00060249448 0.00034666019 0.0043082055 -508.42142 0 802100 -508.42142 -508.42142 4.9200745e-06 -1.6252885e-05 2.6551428e-05 4.461681e-06 -508.42142 0 802200 -508.42142 -508.42142 -3.1397485e-08 -2.9035246e-08 -2.4487929e-08 -4.066928e-08 -508.42142 0 802236 -508.42142 -508.42142 1.3507928e-09 -2.3717989e-09 9.8440904e-10 5.4397681e-09 -508.42142 0 Loop time of 0.791222 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.421032097 -508.421422275 -508.421422275 Force two-norm initial, final = 0.628979 9.32974e-12 Force max component initial, final = 0.432186 4.29007e-12 Final line search alpha, max atom move = 1 4.29007e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69266 | 0.69266 | 0.69266 | 0.0 | 87.54 Neigh | 0.0098805 | 0.0098805 | 0.0098805 | 0.0 | 1.25 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.06587 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802236 -508.35187 -508.35187 170.99999 -426.00849 544.6423 394.36618 -508.35187 0 802300 -508.35227 -508.35227 -18.347818 -31.679881 -10.052361 -13.311214 -508.35227 0 802400 -508.35228 -508.35228 -0.27068432 -0.28306006 -0.27295733 -0.25603558 -508.35228 0 802500 -508.35228 -508.35228 -0.34988004 -0.1373425 -0.53276508 -0.37953255 -508.35228 0 802600 -508.35228 -508.35228 -0.001227475 -0.018157425 0.015018761 -0.00054376079 -508.35228 0 802700 -508.35228 -508.35228 -1.7488793e-06 -8.3291808e-06 -3.2063494e-06 6.2888923e-06 -508.35228 0 802800 -508.35228 -508.35228 1.2152913e-08 -1.2384821e-07 6.5656956e-08 9.464999e-08 -508.35228 0 802861 -508.35228 -508.35228 -3.5797482e-09 -3.4990546e-09 -1.670279e-09 -5.5699109e-09 -508.35228 0 Loop time of 0.664879 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.351874767 -508.352281129 -508.352281129 Force two-norm initial, final = 0.631787 8.08704e-12 Force max component initial, final = 0.429576 4.39309e-12 Final line search alpha, max atom move = 1 4.39309e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57517 | 0.57517 | 0.57517 | 0.0 | 86.51 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 2.18 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 2.79 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05593 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802861 -508.26441 -508.26441 221.2644 -330.64006 514.9058 479.52745 -508.26441 0 802900 -508.26497 -508.26497 -35.85369 3.7114889 -91.885893 -19.386665 -508.26497 0 803000 -508.26501 -508.26501 1.2843963 3.6803605 1.3407782 -1.1679497 -508.26501 0 803100 -508.26501 -508.26501 1.094167 0.9576111 2.7749008 -0.45001084 -508.26501 0 803200 -508.26501 -508.26501 0.61940008 0.71880525 0.14994824 0.98944676 -508.26501 0 803300 -508.26501 -508.26501 -0.054958792 0.096899304 -0.087260772 -0.17451491 -508.26501 0 803400 -508.26501 -508.26501 0.001315037 0.002459854 -0.0073661706 0.0088514275 -508.26501 0 803500 -508.26501 -508.26501 2.3566918e-05 0.00027765213 -2.7558632e-05 -0.00017939274 -508.26501 0 803600 -508.26501 -508.26501 3.6812562e-07 2.516261e-06 2.2203199e-06 -3.632204e-06 -508.26501 0 803700 -508.26501 -508.26501 -7.0237166e-09 4.4624037e-09 -4.4848212e-09 -2.1048732e-08 -508.26501 0 803780 -508.26501 -508.26501 9.1679242e-10 6.9791015e-09 -3.4071503e-10 -3.8880092e-09 -508.26501 0 Loop time of 0.999882 on 1 procs for 919 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 = -508.264409329 -508.265008343 -508.265008343 Force two-norm initial, final = 0.620147 6.88682e-12 Force max component initial, final = 0.406161 5.50704e-12 Final line search alpha, max atom move = 1 5.50704e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86974 | 0.86974 | 0.86974 | 0.0 | 86.98 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 1.56 Comm | 0.02777 | 0.02777 | 0.02777 | 0.0 | 2.78 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.08568 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803780 -508.17322 -508.17322 344.97353 -87.45392 454.86028 667.51424 -508.17322 0 803800 -508.1744 -508.1744 139.45979 182.67202 271.31588 -35.608542 -508.1744 0 803900 -508.17459 -508.17459 -1.9448502 -2.4191769 -9.403792 5.9884182 -508.17459 0 804000 -508.17459 -508.17459 -1.5554616 -1.9836646 0.69889341 -3.3816136 -508.17459 0 804100 -508.17459 -508.17459 -1.5980957 -4.1656939 -1.81024 1.1816468 -508.17459 0 804200 -508.17459 -508.17459 -0.22231307 -0.059680988 -0.10313199 -0.50412622 -508.17459 0 804300 -508.17459 -508.17459 -0.0061298326 -0.0087535469 -0.0021960569 -0.0074398942 -508.17459 0 804400 -508.17459 -508.17459 -0.00022515123 -0.00021447851 -0.00013194904 -0.00032902614 -508.17459 0 804500 -508.17459 -508.17459 -1.3872604e-05 5.4084318e-05 -8.2543963e-05 -1.3158168e-05 -508.17459 0 804600 -508.17459 -508.17459 3.0492132e-08 3.2479812e-08 3.9544336e-08 1.9452249e-08 -508.17459 0 804656 -508.17459 -508.17459 -1.9008403e-08 -1.121695e-09 -9.9984608e-09 -4.5905052e-08 -508.17459 0 Loop time of 0.931198 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.173221712 -508.174592392 -508.174592392 Force two-norm initial, final = 0.657968 3.71641e-11 Force max component initial, final = 0.526612 3.62167e-11 Final line search alpha, max atom move = 1 3.62167e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80309 | 0.80309 | 0.80309 | 0.0 | 86.24 Neigh | 0.022604 | 0.022604 | 0.022604 | 0.0 | 2.43 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 2.81 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.07824 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804656 -508.09611 -508.09611 374.91297 72.393646 363.87524 688.47003 -508.09611 0 804700 -508.09767 -508.09767 17.852936 12.856575 8.2402466 32.461986 -508.09767 0 804800 -508.09773 -508.09773 -6.3523029 -5.4277821 -7.3612621 -6.2678645 -508.09773 0 804900 -508.09773 -508.09773 -0.011530552 0.08183071 -0.0055538316 -0.11086853 -508.09773 0 805000 -508.09773 -508.09773 -0.0078797848 -0.011744528 -0.0065998855 -0.0052949413 -508.09773 0 805100 -508.09773 -508.09773 2.0131334e-06 6.3025632e-06 3.5151872e-06 -3.7783501e-06 -508.09773 0 805200 -508.09773 -508.09773 -9.0577469e-09 6.3192412e-09 -2.4199414e-08 -9.2930679e-09 -508.09773 0 805212 -508.09773 -508.09773 -4.9551261e-10 3.1994958e-10 -1.2909034e-09 -5.1558402e-10 -508.09773 0 Loop time of 0.602995 on 1 procs for 556 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 = -508.096110017 -508.097734807 -508.097734807 Force two-norm initial, final = 0.638114 1.86244e-12 Force max component initial, final = 0.543276 1.01889e-12 Final line search alpha, max atom move = 1 1.01889e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51131 | 0.51131 | 0.51131 | 0.0 | 84.80 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 3.94 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.88 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.0499 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805212 -508.03948 -508.03948 238.59426 -1.8757015 248.35163 469.30685 -508.03948 0 805300 -508.04028 -508.04028 -3.8231107 2.7794072 -9.711915 -4.5368244 -508.04028 0 805400 -508.04028 -508.04028 0.30369838 2.0028452 -0.31589173 -0.77585834 -508.04028 0 805500 -508.04029 -508.04029 -0.17000221 0.75124947 -0.91286577 -0.34839033 -508.04029 0 805600 -508.04029 -508.04029 0.32119134 -1.2065455 2.1562392 0.013880372 -508.04029 0 805700 -508.04029 -508.04029 -0.0089708413 -0.097065301 0.082445651 -0.012292874 -508.04029 0 805798 -508.04029 -508.04029 -0.0019384433 -0.00047838292 -0.0032616819 -0.0020752652 -508.04029 0 Loop time of 0.646765 on 1 procs for 586 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 = -508.039480795 -508.040285641 -508.040285641 Force two-norm initial, final = 0.433855 3.19607e-06 Force max component initial, final = 0.370437 2.57492e-06 Final line search alpha, max atom move = 1 2.57492e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55248 | 0.55248 | 0.55248 | 0.0 | 85.42 Neigh | 0.02075 | 0.02075 | 0.02075 | 0.0 | 3.21 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 2.83 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05453 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805798 -508.0019 -508.0019 86.135351 -89.820516 126.49601 221.73056 -508.0019 0 805800 -508.00191 -508.00191 3.3823443 30.968973 8.5348596 -29.356799 -508.00191 0 805900 -508.00209 -508.00209 1.0033198 1.1132176 0.99547046 0.90127142 -508.00209 0 806000 -508.00209 -508.00209 -0.38695964 -1.2621083 0.13541755 -0.034188212 -508.00209 0 806100 -508.00209 -508.00209 0.44732905 0.49649705 0.53390224 0.31158786 -508.00209 0 806200 -508.00209 -508.00209 -0.0039273398 -0.020471299 0.025463024 -0.016773744 -508.00209 0 806300 -508.00209 -508.00209 0.00014236508 0.0004846529 1.0585681e-05 -6.8143325e-05 -508.00209 0 806400 -508.00209 -508.00209 8.9871159e-06 5.5366485e-06 1.4050287e-05 7.3744126e-06 -508.00209 0 806500 -508.00209 -508.00209 -1.5143362e-07 -1.0164542e-07 -3.4437726e-08 -3.1821772e-07 -508.00209 0 806600 -508.00209 -508.00209 -6.1325098e-09 -5.548697e-09 -8.5273808e-09 -4.3214515e-09 -508.00209 0 806615 -508.00209 -508.00209 9.3155353e-09 2.8754648e-09 1.6380662e-08 8.6904795e-09 -508.00209 0 Loop time of 0.824764 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001896609 -508.002090166 -508.002090166 Force two-norm initial, final = 0.220098 1.71498e-11 Force max component initial, final = 0.175052 1.29328e-11 Final line search alpha, max atom move = 1 1.29328e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7209 | 0.7209 | 0.7209 | 0.0 | 87.41 Neigh | 0.010715 | 0.010715 | 0.010715 | 0.0 | 1.30 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 2.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.06931 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806615 -507.98275 -507.98275 -22.601224 -78.530111 7.040001 3.6864391 -507.98275 0 806700 -507.98276 -507.98276 1.1996879 -1.3145626 4.8157781 0.097848215 -507.98276 0 806800 -507.98276 -507.98276 -0.35344933 0.76181883 -1.130367 -0.6917998 -507.98276 0 806900 -507.98276 -507.98276 0.57526186 0.48646026 0.86438268 0.37494265 -507.98276 0 807000 -507.98276 -507.98276 0.16023675 0.13720929 0.20074566 0.1427553 -507.98276 0 807100 -507.98276 -507.98276 0.08789694 0.12419352 0.054567748 0.084929551 -507.98276 0 807200 -507.98276 -507.98276 0.0022484835 -0.0074851124 0.018782775 -0.0045522121 -507.98276 0 807300 -507.98276 -507.98276 0.0006352881 3.4254711e-05 0.0010594351 0.00081217447 -507.98276 0 807334 -507.98276 -507.98276 0.0002831436 0.0046360129 -0.0041631129 0.00037653082 -507.98276 0 Loop time of 0.736279 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.982746706 -507.982763666 -507.982763666 Force two-norm initial, final = 0.0643883 4.9449e-06 Force max component initial, final = 0.062003 3.66041e-06 Final line search alpha, max atom move = 1 3.66041e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64894 | 0.64894 | 0.64894 | 0.0 | 88.14 Neigh | 0.0035377 | 0.0035377 | 0.0035377 | 0.0 | 0.48 Comm | 0.02011 | 0.02011 | 0.02011 | 0.0 | 2.73 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06283 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807334 -507.98315 -507.98315 -119.51855 -62.272495 -109.46222 -186.82095 -507.98315 0 807400 -507.98338 -507.98338 18.902078 41.679624 13.623568 1.4030413 -507.98338 0 807500 -507.98338 -507.98338 1.0892012 2.7366614 1.1104024 -0.57946022 -507.98338 0 807600 -507.98338 -507.98338 2.3110565 3.2701708 2.3730197 1.2899789 -507.98338 0 807700 -507.98339 -507.98339 -0.40900668 -0.33166632 -0.15750373 -0.73784997 -507.98339 0 807800 -507.98339 -507.98339 -0.02427171 -0.023316226 -0.026391508 -0.023107394 -507.98339 0 807900 -507.98339 -507.98339 0.0077881386 0.012440422 0.0066533139 0.0042706794 -507.98339 0 808000 -507.98339 -507.98339 -0.00016888055 -0.002221172 -0.00033476837 0.0020492987 -507.98339 0 808100 -507.98339 -507.98339 2.4324445e-06 -2.7616424e-05 -2.5178735e-05 6.0092493e-05 -507.98339 0 808200 -507.98339 -507.98339 8.7008786e-09 -5.2255639e-09 -1.7064727e-08 4.8392927e-08 -507.98339 0 808288 -507.98339 -507.98339 -9.6997906e-10 -1.6673895e-09 -1.2476235e-09 5.0758654e-12 -507.98339 0 Loop time of 0.997552 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.983153177 -507.983385398 -507.983385398 Force two-norm initial, final = 0.188512 3.39814e-12 Force max component initial, final = 0.147501 1.31635e-12 Final line search alpha, max atom move = 1 1.31635e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86491 | 0.86491 | 0.86491 | 0.0 | 86.70 Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.86 Comm | 0.02813 | 0.02813 | 0.02813 | 0.0 | 2.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.09 Other | | 0.08485 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808288 -508.00529 -508.00529 -223.2122 -94.918716 -224.42031 -350.29758 -508.00529 0 808300 -508.00592 -508.00592 -11.605345 -13.431977 -22.591157 1.2071006 -508.00592 0 808400 -508.00609 -508.00609 2.6200416 16.89059 -11.867135 2.8366699 -508.00609 0 808500 -508.00609 -508.00609 -3.7900512 -5.8690112 -4.1095076 -1.3916348 -508.00609 0 808600 -508.00609 -508.00609 -0.14213934 -1.4218443 0.3190558 0.67637044 -508.00609 0 808700 -508.00609 -508.00609 0.49583651 0.5680461 0.11184594 0.8076175 -508.00609 0 808800 -508.00609 -508.00609 -8.0384561e-06 -0.00020205881 -0.00015264933 0.00033059277 -508.00609 0 808900 -508.00609 -508.00609 0.00022247495 0.00022626266 0.00022395354 0.00021720864 -508.00609 0 809000 -508.00609 -508.00609 -2.8363707e-07 3.8645349e-06 -1.4046912e-06 -3.3107549e-06 -508.00609 0 809100 -508.00609 -508.00609 -2.7240529e-09 -4.4797772e-08 -3.2543618e-08 6.9169231e-08 -508.00609 0 809200 -508.00609 -508.00609 -6.1388253e-09 -7.4632931e-09 -3.8088897e-09 -7.144293e-09 -508.00609 0 809212 -508.00609 -508.00609 -2.2667593e-09 -9.3583351e-09 -7.7440099e-09 1.0302067e-08 -508.00609 0 Loop time of 0.988866 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.005290765 -508.006092206 -508.006092206 Force two-norm initial, final = 0.355874 1.28512e-11 Force max component initial, final = 0.27654 8.13234e-12 Final line search alpha, max atom move = 1 8.13234e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83706 | 0.83706 | 0.83706 | 0.0 | 84.65 Neigh | 0.039841 | 0.039841 | 0.039841 | 0.0 | 4.03 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 2.88 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.08235 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809212 -508.0499 -508.0499 -271.49128 -52.854878 -328.91495 -432.704 -508.0499 0 809300 -508.05119 -508.05119 -12.736627 -2.0184772 -22.800074 -13.391329 -508.05119 0 809400 -508.05119 -508.05119 0.72521183 -1.3420545 1.191265 2.326425 -508.05119 0 809500 -508.05119 -508.05119 -0.017710077 -0.04226763 0.0096776736 -0.020540276 -508.05119 0 809600 -508.05119 -508.05119 -0.0037680363 -0.0012284181 -0.001372782 -0.0087029087 -508.05119 0 809700 -508.05119 -508.05119 -9.8315e-07 5.3419944e-06 -4.4115738e-06 -3.8798706e-06 -508.05119 0 809800 -508.05119 -508.05119 3.4106698e-08 5.5648004e-08 -1.7112531e-10 4.6843215e-08 -508.05119 0 809861 -508.05119 -508.05119 2.4429518e-10 -1.2765771e-09 5.7389682e-10 1.4355658e-09 -508.05119 0 Loop time of 0.683448 on 1 procs for 649 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 = -508.049898367 -508.051193262 -508.051193262 Force two-norm initial, final = 0.456382 2.53219e-12 Force max component initial, final = 0.34152 1.13297e-12 Final line search alpha, max atom move = 1 1.13297e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57673 | 0.57673 | 0.57673 | 0.0 | 84.38 Neigh | 0.030193 | 0.030193 | 0.030193 | 0.0 | 4.42 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.05568 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809861 -508.10971 -508.10971 -130.60729 252.03279 -412.82756 -231.0271 -508.10971 0 809900 -508.11032 -508.11032 -68.920959 -78.130418 -108.8356 -19.796865 -508.11032 0 810000 -508.11034 -508.11034 -1.5095182 2.0629038 -4.2050336 -2.3864249 -508.11034 0 810100 -508.11034 -508.11034 2.4932619 3.2524976 2.559223 1.6680651 -508.11034 0 810200 -508.11034 -508.11034 -0.03862402 0.49103491 0.085466936 -0.6923739 -508.11034 0 810300 -508.11034 -508.11034 0.61570627 1.3016316 1.4052112 -0.85972399 -508.11034 0 810400 -508.11034 -508.11034 0.0061033605 0.037981048 0.028122428 -0.047793395 -508.11034 0 810497 -508.11034 -508.11034 -0.076034074 -0.00051065653 -0.16687821 -0.06071335 -508.11034 0 Loop time of 0.662832 on 1 procs for 636 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 = -508.109705329 -508.110337527 -508.110337527 Force two-norm initial, final = 0.437901 0.000144281 Force max component initial, final = 0.325747 0.000131683 Final line search alpha, max atom move = 1 0.000131683 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57341 | 0.57341 | 0.57341 | 0.0 | 86.51 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 2.13 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 2.81 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.10 Other | | 0.05596 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810497 -508.16716 -508.16716 36.740954 550.17263 -475.30475 35.354987 -508.16716 0 810500 -508.16731 -508.16731 -58.118833 -175.31126 200.04751 -199.09275 -508.16731 0 810600 -508.16735 -508.16735 0.48803626 -3.3312397 3.9340234 0.86132512 -508.16735 0 810700 -508.16735 -508.16735 -0.48378263 -0.62204091 -1.852426 1.0231191 -508.16735 0 810800 -508.16735 -508.16735 0.48615252 1.0360301 0.2278491 0.1945783 -508.16735 0 810900 -508.16735 -508.16735 -6.3856992e-05 -0.00017036481 -0.0013236709 0.0013024647 -508.16735 0 811000 -508.16735 -508.16735 -5.5440565e-06 0.0002062673 -0.00010998454 -0.00011291493 -508.16735 0 811100 -508.16735 -508.16735 -5.6293435e-07 -7.9070694e-07 -5.6413576e-07 -3.3396036e-07 -508.16735 0 811200 -508.16735 -508.16735 2.746506e-09 4.0395346e-09 -6.1760279e-09 1.0376011e-08 -508.16735 0 811204 -508.16735 -508.16735 1.8552761e-09 6.2485277e-10 2.6432717e-09 2.2977038e-09 -508.16735 0 Loop time of 0.701586 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.167155009 -508.167354095 -508.167354095 Force two-norm initial, final = 0.576748 3.59107e-12 Force max component initial, final = 0.434067 2.08602e-12 Final line search alpha, max atom move = 1 2.08602e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62061 | 0.62061 | 0.62061 | 0.0 | 88.46 Neigh | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.14 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 2.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.05995 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811204 -508.21083 -508.21083 68.071958 637.86896 -516.46279 82.809706 -508.21083 0 811300 -508.21101 -508.21101 0.16978326 -1.7002147 -0.5239218 2.7334863 -508.21101 0 811400 -508.21101 -508.21101 1.8795239 1.2429716 1.5300372 2.865563 -508.21101 0 811500 -508.21101 -508.21101 0.57753383 0.97485353 0.81660088 -0.058852914 -508.21101 0 811600 -508.21101 -508.21101 -0.012708988 0.0041420613 -0.040586381 -0.0016826441 -508.21101 0 811700 -508.21101 -508.21101 -0.0012242476 -0.00077226287 -0.0015991771 -0.0013013029 -508.21101 0 811800 -508.21101 -508.21101 -1.4965359e-05 -1.5212815e-05 -1.2524121e-05 -1.715914e-05 -508.21101 0 811900 -508.21101 -508.21101 -3.1955679e-07 -1.2611915e-06 7.9164985e-07 -4.891287e-07 -508.21101 0 812000 -508.21101 -508.21101 2.5720478e-08 2.9002533e-08 2.4802336e-08 2.3356565e-08 -508.21101 0 812100 -508.21101 -508.21101 5.8461401e-08 1.7895795e-08 1.0423973e-07 5.3248681e-08 -508.21101 0 812200 -508.21101 -508.21101 5.4489182e-09 -4.0578495e-09 9.5627728e-09 1.0841831e-08 -508.21101 0 812300 -508.21101 -508.21101 -9.2866895e-10 2.3853066e-09 -2.8152813e-09 -2.3560322e-09 -508.21101 0 812314 -508.21101 -508.21101 -5.3809952e-10 -1.9404606e-09 -1.7330375e-09 2.0591996e-09 -508.21101 0 Loop time of 1.1104 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.210828745 -508.211012385 -508.211012385 Force two-norm initial, final = 0.651884 3.95384e-12 Force max component initial, final = 0.503265 1.62469e-12 Final line search alpha, max atom move = 1 1.62469e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98158 | 0.98158 | 0.98158 | 0.0 | 88.40 Neigh | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.18 Comm | 0.030448 | 0.030448 | 0.030448 | 0.0 | 2.74 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.09 Other | | 0.09504 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812314 -508.23584 -508.23584 14.636611 609.69796 -540.5876 -25.200521 -508.23584 0 812400 -508.23605 -508.23605 -2.7262481 -2.5805392 -1.4723443 -4.1258607 -508.23605 0 812500 -508.23605 -508.23605 -0.53711313 -0.10407164 -0.27854255 -1.2287252 -508.23605 0 812600 -508.23605 -508.23605 -0.050340208 -0.63452697 -0.27448739 0.75799374 -508.23605 0 812700 -508.23605 -508.23605 -0.91316153 -0.24713279 -0.43216368 -2.0601881 -508.23605 0 812800 -508.23605 -508.23605 -0.72408197 -0.66455479 -1.4950416 -0.012649567 -508.23605 0 812900 -508.23605 -508.23605 0.30319943 0.097930451 0.15091649 0.66075136 -508.23605 0 813000 -508.23605 -508.23605 0.024162298 -0.084472254 0.53496095 -0.3780018 -508.23605 0 813100 -508.23605 -508.23605 -0.0041254972 0.00861396 0.027853387 -0.048843839 -508.23605 0 813200 -508.23605 -508.23605 -0.0017987072 -0.00092526896 -0.0022422927 -0.0022285598 -508.23605 0 813300 -508.23605 -508.23605 -8.0149425e-07 -9.6804661e-06 -3.2450505e-05 3.9726488e-05 -508.23605 0 813400 -508.23605 -508.23605 -1.7030319e-07 -1.8900218e-07 -1.6085145e-07 -1.6105594e-07 -508.23605 0 813487 -508.23605 -508.23605 6.1203338e-09 1.0830815e-09 6.018161e-09 1.1259759e-08 -508.23605 0 Loop time of 1.18967 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.23584492 -508.236053778 -508.236053778 Force two-norm initial, final = 0.644577 1.55266e-11 Force max component initial, final = 0.481058 8.88425e-12 Final line search alpha, max atom move = 1 8.88425e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 88.22 Neigh | 0.0024188 | 0.0024188 | 0.0024188 | 0.0 | 0.20 Comm | 0.032846 | 0.032846 | 0.032846 | 0.0 | 2.76 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.10 Other | | 0.1035 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813487 -508.23984 -508.23984 -45.065496 553.20291 -548.8937 -139.5057 -508.23984 0 813500 -508.24003 -508.24003 -80.722104 -146.06215 -52.941774 -43.162385 -508.24003 0 813600 -508.24006 -508.24006 -9.0033077 -13.422301 -4.1254703 -9.4621524 -508.24006 0 813700 -508.24007 -508.24007 0.34753572 -1.4254263 -2.2185046 4.686538 -508.24007 0 813800 -508.24007 -508.24007 -0.43102553 -1.3528899 -2.1400529 2.1998662 -508.24007 0 813900 -508.24007 -508.24007 -0.062537965 -0.061652083 -0.077181497 -0.048780317 -508.24007 0 814000 -508.24007 -508.24007 -0.0022038757 -0.0012125638 -0.0021412662 -0.0032577971 -508.24007 0 814100 -508.24007 -508.24007 -1.7280002e-06 -3.8475774e-06 3.7738689e-06 -5.1102921e-06 -508.24007 0 814200 -508.24007 -508.24007 1.9987018e-06 2.5755313e-06 1.1419642e-06 2.27861e-06 -508.24007 0 814300 -508.24007 -508.24007 -9.8738805e-09 -1.678649e-08 5.3942671e-10 -1.3374578e-08 -508.24007 0 814325 -508.24007 -508.24007 -1.9211601e-09 -2.4436476e-09 1.4691494e-10 -3.4667477e-09 -508.24007 0 Loop time of 0.848859 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.239839955 -508.240067452 -508.240067452 Force two-norm initial, final = 0.625824 4.77418e-12 Force max component initial, final = 0.436481 2.73535e-12 Final line search alpha, max atom move = 1 2.73535e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73413 | 0.73413 | 0.73413 | 0.0 | 86.48 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 2.18 Comm | 0.023994 | 0.023994 | 0.023994 | 0.0 | 2.83 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07126 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814325 -508.22101 -508.22101 -58.396111 505.33297 -539.353 -141.1683 -508.22101 0 814400 -508.22116 -508.22116 -14.266744 -18.150447 -7.9872057 -16.662578 -508.22116 0 814500 -508.22117 -508.22117 0.76893724 -0.47574594 0.72150616 2.0610515 -508.22117 0 814600 -508.22117 -508.22117 -0.87288505 -0.42851093 -0.99445815 -1.1956861 -508.22117 0 814700 -508.22117 -508.22117 -0.0053228196 0.023218242 -0.018168651 -0.021018049 -508.22117 0 814800 -508.22117 -508.22117 0.00015072239 0.00019950968 0.0001778593 7.479818e-05 -508.22117 0 814900 -508.22117 -508.22117 1.5685717e-06 2.6094178e-06 1.1415013e-06 9.547959e-07 -508.22117 0 815000 -508.22117 -508.22117 6.1708369e-10 1.5662679e-08 -2.6778348e-09 -1.1133593e-08 -508.22117 0 815100 -508.22117 -508.22117 8.0433719e-09 2.2449811e-08 8.9645875e-09 -7.2842828e-09 -508.22117 0 815200 -508.22117 -508.22117 8.6066586e-09 1.3478552e-08 2.9551509e-09 9.3862729e-09 -508.22117 0 815206 -508.22117 -508.22117 1.2870994e-09 1.5152721e-09 7.2379131e-10 1.6222348e-09 -508.22117 0 Loop time of 0.903809 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221014216 -508.221167073 -508.221167073 Force two-norm initial, final = 0.593907 2.34391e-12 Force max component initial, final = 0.425531 1.2799e-12 Final line search alpha, max atom move = 1 1.2799e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78504 | 0.78504 | 0.78504 | 0.0 | 86.86 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 1.72 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.10 Other | | 0.07665 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815206 -508.17741 -508.17741 -27.660412 428.02948 -510.10015 -0.91056806 -508.17741 0 815300 -508.17761 -508.17761 -3.5772136 -3.9967372 -5.1435759 -1.5913276 -508.17761 0 815400 -508.17762 -508.17762 0.037727139 0.24470465 0.26968779 -0.40121103 -508.17762 0 815500 -508.17762 -508.17762 0.12656562 -0.09650167 0.053732472 0.42246606 -508.17762 0 815600 -508.17762 -508.17762 0.021323242 0.034855885 0.0060803434 0.023033496 -508.17762 0 815700 -508.17762 -508.17762 0.0066908844 0.0027547961 0.010847207 0.0064706504 -508.17762 0 815800 -508.17762 -508.17762 0.00021585515 0.00032462161 0.00015641427 0.00016652957 -508.17762 0 815900 -508.17762 -508.17762 4.2011253e-05 4.9310288e-05 4.2725522e-05 3.3997949e-05 -508.17762 0 816000 -508.17762 -508.17762 3.186014e-08 1.1697935e-07 -7.922895e-08 5.7830019e-08 -508.17762 0 816065 -508.17762 -508.17762 -3.0452963e-08 -2.3361461e-08 -1.1676557e-08 -5.6320872e-08 -508.17762 0 Loop time of 0.900798 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.177410259 -508.177615381 -508.177615381 Force two-norm initial, final = 0.528609 4.92936e-11 Force max component initial, final = 0.40243 4.44322e-11 Final line search alpha, max atom move = 1 4.44322e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79059 | 0.79059 | 0.79059 | 0.0 | 87.77 Neigh | 0.0055149 | 0.0055149 | 0.0055149 | 0.0 | 0.61 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.78 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.07857 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816065 -508.10857 -508.10857 19.084134 278.08238 -458.76712 237.93714 -508.10857 0 816100 -508.10925 -508.10925 4.3182843 5.5137118 3.643367 3.7977742 -508.10925 0 816200 -508.10927 -508.10927 2.804298 3.7971331 1.7493941 2.8663668 -508.10927 0 816300 -508.10927 -508.10927 0.058436347 0.066979553 -0.026582722 0.13491221 -508.10927 0 816400 -508.10927 -508.10927 0.026321892 0.032006538 0.02342519 0.023533949 -508.10927 0 816500 -508.10927 -508.10927 1.4935051e-06 1.7164732e-05 -3.7170621e-06 -8.9671548e-06 -508.10927 0 816542 -508.10927 -508.10927 3.2312237e-06 2.602901e-05 -1.626751e-05 -6.7828457e-08 -508.10927 0 Loop time of 0.521497 on 1 procs for 477 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 = -508.108571393 -508.109273386 -508.109273386 Force two-norm initial, final = 0.479288 2.43839e-08 Force max component initial, final = 0.361931 2.05331e-08 Final line search alpha, max atom move = 1 2.05331e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44682 | 0.44682 | 0.44682 | 0.0 | 85.68 Neigh | 0.013673 | 0.013673 | 0.013673 | 0.0 | 2.62 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.10 Other | | 0.04532 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 816542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816542 -508.01684 -508.01684 72.382161 84.69071 -379.33036 511.78614 -508.01684 0 816600 -508.01852 -508.01852 -98.690335 -93.941961 -158.69058 -43.438461 -508.01852 0 816700 -508.01854 -508.01854 2.027305 3.7308361 0.021812639 2.3292662 -508.01854 0 816800 -508.01854 -508.01854 1.1751635 0.34236098 0.76494972 2.4181799 -508.01854 0 816900 -508.01854 -508.01854 0.077722409 0.10973471 -0.1556558 0.27908832 -508.01854 0 817000 -508.01854 -508.01854 -0.037877804 0.1420948 -0.10712205 -0.14860616 -508.01854 0 817100 -508.01854 -508.01854 -0.050304947 -0.11642893 -0.026468661 -0.0080172491 -508.01854 0 817200 -508.01854 -508.01854 0.029266401 0.041411854 0.028694807 0.017692543 -508.01854 0 817300 -508.01854 -508.01854 -1.2378242e-05 -0.00023148219 0.00025732801 -6.2980544e-05 -508.01854 0 817400 -508.01854 -508.01854 9.7447932e-08 8.3263458e-07 1.3208313e-06 -1.861122e-06 -508.01854 0 817500 -508.01854 -508.01854 2.4884153e-08 1.8554985e-08 3.2065828e-08 2.4031645e-08 -508.01854 0 817556 -508.01854 -508.01854 -5.4581077e-10 9.9765215e-11 -4.1381679e-10 -1.3233807e-09 -508.01854 0 Loop time of 1.05358 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.016844823 -508.018541348 -508.018541348 Force two-norm initial, final = 0.540026 3.88166e-12 Force max component initial, final = 0.403782 1.04398e-12 Final line search alpha, max atom move = 1 1.04398e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9122 | 0.9122 | 0.9122 | 0.0 | 86.58 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 1.79 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 2.83 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.10 Other | | 0.09144 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817556 -507.90741 -507.90741 130.46702 -91.386379 -281.01813 763.80556 -507.90741 0 817600 -507.91024 -507.91024 -1.5905477 -3.9645095 2.5999471 -3.4070806 -507.91024 0 817700 -507.91039 -507.91039 -5.991119 -5.3223496 -5.1672724 -7.4837351 -507.91039 0 817800 -507.91039 -507.91039 -0.53506596 -0.49584052 -0.41916504 -0.69019232 -507.91039 0 817823 -507.91039 -507.91039 -0.00055032283 -0.0050556845 0.0075630063 -0.0041582902 -507.91039 0 Loop time of 0.305082 on 1 procs for 267 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 = -507.907414434 -507.910387094 -507.910387094 Force two-norm initial, final = 0.688486 1.61823e-05 Force max component initial, final = 0.602696 5.96942e-06 Final line search alpha, max atom move = 1 5.96942e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2425 | 0.2425 | 0.2425 | 0.0 | 79.49 Neigh | 0.027963 | 0.027963 | 0.027963 | 0.0 | 9.17 Comm | 0.0095851 | 0.0095851 | 0.0095851 | 0.0 | 3.14 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.08 Other | | 0.02471 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817823 -507.78655 -507.78655 143.58405 -241.58755 -225.66127 898.00097 -507.78655 0 817900 -507.79021 -507.79021 38.118862 162.0291 -87.118655 39.446145 -507.79021 0 818000 -507.79028 -507.79028 -9.4316477 -2.8592314 -3.8045939 -21.631118 -507.79028 0 818100 -507.79028 -507.79028 -2.5488735 -1.7420937 -1.4581694 -4.4463573 -507.79028 0 818200 -507.79028 -507.79028 0.16947749 0.30820771 -0.4810097 0.68123445 -507.79028 0 818300 -507.79028 -507.79028 -0.014664881 -0.012688506 -0.016558766 -0.01474737 -507.79028 0 818400 -507.79028 -507.79028 0.00045534963 0.0012272284 0.0010034857 -0.00086466522 -507.79028 0 818500 -507.79028 -507.79028 3.8476868e-06 4.7030661e-06 -6.7676563e-06 1.3607651e-05 -507.79028 0 818600 -507.79028 -507.79028 -1.0737108e-07 -1.56507e-07 -6.741852e-08 -9.8187731e-08 -507.79028 0 818619 -507.79028 -507.79028 -1.9722746e-07 -2.3608459e-07 -1.9716103e-07 -1.5843678e-07 -507.79028 0 Loop time of 0.859576 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.786550026 -507.790277802 -507.790277802 Force two-norm initial, final = 0.799242 2.74034e-10 Force max component initial, final = 0.708733 1.86396e-10 Final line search alpha, max atom move = 1 1.86396e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7202 | 0.7202 | 0.7202 | 0.0 | 83.79 Neigh | 0.038622 | 0.038622 | 0.038622 | 0.0 | 4.49 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 3.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.10 Other | | 0.07384 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818619 -507.65942 -507.65942 170.92373 -334.91493 -172.89828 1020.5844 -507.65942 0 818700 -507.66431 -507.66431 6.8225723 -5.7818586 39.273651 -13.024075 -507.66431 0 818800 -507.66435 -507.66435 0.29059088 0.32555212 1.6456301 -1.0994096 -507.66435 0 818900 -507.66435 -507.66435 -0.48436814 -0.42191786 -0.069434321 -0.96175225 -507.66435 0 819000 -507.66435 -507.66435 -0.022214286 -0.037344248 -0.00070607283 -0.028592538 -507.66435 0 819055 -507.66435 -507.66435 -9.3378909e-05 -6.8987822e-05 0.00053797561 -0.00074912451 -507.66435 0 Loop time of 0.514337 on 1 procs for 436 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 = -507.659421625 -507.664353624 -507.664353624 Force two-norm initial, final = 0.907066 2.88113e-06 Force max component initial, final = 0.805677 5.91307e-07 Final line search alpha, max atom move = 1 5.91307e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42432 | 0.42432 | 0.42432 | 0.0 | 82.50 Neigh | 0.028585 | 0.028585 | 0.028585 | 0.0 | 5.56 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.07 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.09 Other | | 0.04512 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819055 -507.5365 -507.5365 210.81135 -384.36961 -108.3354 1125.1391 -507.5365 0 819100 -507.54256 -507.54256 -23.914388 -12.862064 73.925839 -132.80694 -507.54256 0 819200 -507.54283 -507.54283 -22.918635 -1.9948201 -19.588391 -47.172694 -507.54283 0 819300 -507.54285 -507.54285 1.7896334 -0.045103134 0.9795384 4.4344649 -507.54285 0 819400 -507.54285 -507.54285 0.64695425 2.0760777 0.83277756 -0.96799246 -507.54285 0 819500 -507.54285 -507.54285 0.19072826 -0.02344297 0.32417448 0.27145326 -507.54285 0 819600 -507.54285 -507.54285 -0.0042609706 -0.0071706258 -0.00057320628 -0.0050390798 -507.54285 0 819700 -507.54285 -507.54285 -9.6391414e-07 -1.2852887e-05 7.9781855e-06 1.9829589e-06 -507.54285 0 819800 -507.54285 -507.54285 -2.7370205e-07 -3.3655182e-07 -2.0230301e-07 -2.8225132e-07 -507.54285 0 819829 -507.54285 -507.54285 -6.0465246e-09 2.0581931e-07 2.2546245e-08 -2.4650513e-07 -507.54285 0 Loop time of 0.89324 on 1 procs for 774 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 = -507.536495651 -507.542850209 -507.542850209 Force two-norm initial, final = 0.997727 2.54943e-10 Force max component initial, final = 0.888503 1.94649e-10 Final line search alpha, max atom move = 1 1.94649e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67225 | 0.67225 | 0.67225 | 0.0 | 75.26 Neigh | 0.12052 | 0.12052 | 0.12052 | 0.0 | 13.49 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 3.42 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.069 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 250 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819829 -507.52508 -507.52508 -38.929094 25.373747 -227.37104 85.210015 -507.52508 0 819900 -507.52513 -507.52513 0.23336895 -0.047978139 0.24056623 0.50751876 -507.52513 0 820000 -507.52513 -507.52513 0.052925351 0.13113915 0.050068778 -0.022431875 -507.52513 0 820091 -507.52513 -507.52513 0.00075064008 0.00026895695 -0.00051743438 0.0025003977 -507.52513 0 Loop time of 0.252064 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.525076922 -507.52512714 -507.52512714 Force two-norm initial, final = 0.194752 4.40297e-06 Force max component initial, final = 0.179627 1.97527e-06 Final line search alpha, max atom move = 1 1.97527e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2184 | 0.2184 | 0.2184 | 0.0 | 86.65 Neigh | 0.0042429 | 0.0042429 | 0.0042429 | 0.0 | 1.68 Comm | 0.0072873 | 0.0072873 | 0.0072873 | 0.0 | 2.89 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.12 Other | | 0.02179 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820091 -507.40615 -507.40615 102.70363 -534.59564 -125.78277 968.4893 -507.40615 0 820100 -507.41034 -507.41034 60.488727 111.61656 -171.0823 240.93192 -507.41034 0 820200 -507.41135 -507.41135 -2.1030385 -5.2567564 1.7050597 -2.7574186 -507.41135 0 820300 -507.41136 -507.41136 -2.9140682 -6.299693 -1.0795198 -1.3629916 -507.41136 0 820400 -507.41136 -507.41136 1.0520773 2.8883516 -0.21297612 0.48085657 -507.41136 0 820500 -507.41136 -507.41136 0.61616985 1.01597 0.11267265 0.71986695 -507.41136 0 820600 -507.41136 -507.41136 -0.0053013045 -0.0075312176 -0.0038286632 -0.0045440327 -507.41136 0 820700 -507.41136 -507.41136 -5.9714683e-06 3.7874594e-05 -6.9660556e-05 1.3871556e-05 -507.41136 0 820800 -507.41136 -507.41136 -2.899708e-10 8.5379076e-08 6.6041439e-08 -1.5229043e-07 -507.41136 0 820900 -507.41136 -507.41136 -1.6217629e-08 -5.3756708e-09 -2.7681912e-08 -1.5595304e-08 -507.41136 0 820914 -507.41136 -507.41136 1.8670749e-08 5.8185459e-08 -8.5920291e-09 6.4188167e-09 -507.41136 0 Loop time of 0.834715 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.406152872 -507.411362291 -507.411362291 Force two-norm initial, final = 0.92986 4.69639e-11 Force max component initial, final = 0.765127 4.59931e-11 Final line search alpha, max atom move = 1 4.59931e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70889 | 0.70889 | 0.70889 | 0.0 | 84.93 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 3.30 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.97 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.07251 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820914 -507.30441 -507.30441 7.8642664 -622.50154 -119.35388 765.44822 -507.30441 0 821000 -507.30806 -507.30806 -10.70477 -52.253584 18.63598 1.5032936 -507.30806 0 821100 -507.30808 -507.30808 5.8272669 10.283814 0.53762249 6.6603637 -507.30808 0 821200 -507.30808 -507.30808 -0.00091104598 -0.039768844 0.021370513 0.015665193 -507.30808 0 821300 -507.30808 -507.30808 0.033110669 -0.0087937833 -0.0818793 0.19000509 -507.30808 0 821400 -507.30808 -507.30808 6.2773481e-07 -4.1680113e-05 6.900688e-06 3.6662629e-05 -507.30808 0 821500 -507.30808 -507.30808 6.4324742e-08 -1.0123988e-07 3.0987033e-07 -1.5656225e-08 -507.30808 0 821600 -507.30808 -507.30808 1.5156482e-08 1.9188388e-08 1.5018512e-08 1.1262547e-08 -507.30808 0 821694 -507.30808 -507.30808 -1.5528153e-09 -1.0700218e-09 -3.6893433e-09 1.00919e-10 -507.30808 0 Loop time of 0.785383 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.304414918 -507.30808083 -507.30808083 Force two-norm initial, final = 0.826541 3.39359e-12 Force max component initial, final = 0.60494 2.91616e-12 Final line search alpha, max atom move = 1 2.91616e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6615 | 0.6615 | 0.6615 | 0.0 | 84.23 Neigh | 0.032315 | 0.032315 | 0.032315 | 0.0 | 4.11 Comm | 0.023682 | 0.023682 | 0.023682 | 0.0 | 3.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.10 Other | | 0.06696 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821694 -507.21443 -507.21443 -59.159594 -644.94483 -117.2647 584.73076 -507.21443 0 821700 -507.21621 -507.21621 -271.58885 -307.88997 -296.59453 -210.28204 -507.21621 0 821800 -507.21685 -507.21685 11.054245 -0.88816621 -5.0958658 39.146766 -507.21685 0 821900 -507.21687 -507.21687 3.1407825 8.342633 1.2694745 -0.18975991 -507.21687 0 822000 -507.21687 -507.21687 -0.07484163 -0.10696104 -0.21795295 0.1003891 -507.21687 0 822100 -507.21687 -507.21687 -0.27252993 -0.15519572 -0.53297576 -0.12941832 -507.21687 0 822200 -507.21687 -507.21687 -0.066602013 -0.15695488 -0.25868906 0.2158379 -507.21687 0 822300 -507.21687 -507.21687 -0.092893451 -0.041863785 -0.038260278 -0.19855629 -507.21687 0 822400 -507.21687 -507.21687 0.014280164 0.014884602 0.01497547 0.012980421 -507.21687 0 822500 -507.21687 -507.21687 1.1518672e-05 9.6668748e-06 2.3205694e-05 1.6834482e-06 -507.21687 0 822600 -507.21687 -507.21687 4.2422854e-08 -3.9925424e-07 -2.8084711e-07 8.0736991e-07 -507.21687 0 822700 -507.21687 -507.21687 -2.0702331e-08 -1.3840354e-08 -1.5104886e-08 -3.3161752e-08 -507.21687 0 822757 -507.21687 -507.21687 7.6847817e-10 6.7798903e-09 8.9404167e-10 -5.3684974e-09 -507.21687 0 Loop time of 1.12639 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.214432383 -507.216871798 -507.216871798 Force two-norm initial, final = 0.726432 7.26516e-12 Force max component initial, final = 0.509851 5.36191e-12 Final line search alpha, max atom move = 1 5.36191e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93221 | 0.93221 | 0.93221 | 0.0 | 82.76 Neigh | 0.062033 | 0.062033 | 0.062033 | 0.0 | 5.51 Comm | 0.034706 | 0.034706 | 0.034706 | 0.0 | 3.08 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.09 Other | | 0.0962 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 132 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 : 822757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822757 -507.13835 -507.13835 -90.577211 -586.79801 -121.91389 436.98027 -507.13835 0 822800 -507.13984 -507.13984 10.540774 12.773819 -2.3711705 21.219672 -507.13984 0 822900 -507.13988 -507.13988 -0.11122377 0.36718964 -0.46240826 -0.23845268 -507.13988 0 823000 -507.13988 -507.13988 -0.68003982 -1.0883398 -0.25176041 -0.70001922 -507.13988 0 823100 -507.13988 -507.13988 -0.10011158 -0.08844699 -0.15607506 -0.055812701 -507.13988 0 823200 -507.13988 -507.13988 0.051867482 0.16008745 -0.046232465 0.041747466 -507.13988 0 823300 -507.13988 -507.13988 0.0258049 0.0069769139 0.13867534 -0.068237555 -507.13988 0 823400 -507.13988 -507.13988 0.0088332253 0.037348938 -0.013475583 0.002626321 -507.13988 0 823500 -507.13988 -507.13988 0.0011631126 -0.0014866817 0.012718618 -0.0077425986 -507.13988 0 823600 -507.13988 -507.13988 0.00025407535 0.00085117237 -8.2078865e-05 -6.8674657e-06 -507.13988 0 823700 -507.13988 -507.13988 1.3008341e-08 -1.4620259e-07 1.1095052e-07 7.4277091e-08 -507.13988 0 823800 -507.13988 -507.13988 4.2367815e-09 2.8820588e-08 -4.9425272e-09 -1.1167717e-08 -507.13988 0 823900 -507.13988 -507.13988 -3.7349939e-10 -1.3568761e-08 1.0011451e-08 2.4368117e-09 -507.13988 0 823935 -507.13988 -507.13988 -1.743106e-10 -1.8739407e-09 3.1375875e-09 -1.7865786e-09 -507.13988 0 Loop time of 1.18576 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.138354364 -507.139884941 -507.139884941 Force two-norm initial, final = 0.610917 3.49086e-12 Force max component initial, final = 0.463984 2.48104e-12 Final line search alpha, max atom move = 1 2.48104e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 86.23 Neigh | 0.02295 | 0.02295 | 0.02295 | 0.0 | 1.94 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 2.92 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.10 Other | | 0.1043 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823935 -507.07836 -507.07836 -80.482659 -446.68309 -119.98299 325.21811 -507.07836 0 824000 -507.07925 -507.07925 5.4316019 8.877959 6.5489167 0.86793008 -507.07925 0 824100 -507.07926 -507.07926 0.4874142 -1.1647456 1.1088666 1.5181216 -507.07926 0 824200 -507.07926 -507.07926 -0.00055571005 -0.022950066 0.029749376 -0.0084664404 -507.07926 0 824300 -507.07926 -507.07926 1.058584e-05 0.00020591818 -0.00018487221 1.0711546e-05 -507.07926 0 824400 -507.07926 -507.07926 -1.8267973e-07 -1.6114782e-07 -1.1753665e-07 -2.693547e-07 -507.07926 0 824451 -507.07926 -507.07926 -7.760093e-10 1.2454446e-09 1.2117875e-09 -4.78526e-09 -507.07926 0 Loop time of 0.525609 on 1 procs for 516 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 = -507.078356215 -507.07926036 -507.07926036 Force two-norm initial, final = 0.46632 5.53982e-12 Force max component initial, final = 0.353249 3.78414e-12 Final line search alpha, max atom move = 1 3.78414e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44801 | 0.44801 | 0.44801 | 0.0 | 85.24 Neigh | 0.016618 | 0.016618 | 0.016618 | 0.0 | 3.16 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 2.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.04484 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824451 -507.03622 -507.03622 -37.626099 -253.84133 -99.929402 240.89243 -507.03622 0 824500 -507.03669 -507.03669 1.5156036 2.3710268 2.4801988 -0.30441481 -507.03669 0 824600 -507.03671 -507.03671 -0.32833166 0.38224891 -1.1217879 -0.24545598 -507.03671 0 824700 -507.03671 -507.03671 -0.14407117 -0.35841961 -0.0017542139 -0.0720397 -507.03671 0 824800 -507.03671 -507.03671 -0.030939921 0.0053739319 -0.022949963 -0.075243731 -507.03671 0 824900 -507.03671 -507.03671 1.7236869e-05 0.00011866741 -7.4901309e-05 7.9445096e-06 -507.03671 0 825000 -507.03671 -507.03671 6.9142617e-08 1.6911694e-07 1.9216161e-06 -1.8833052e-06 -507.03671 0 825100 -507.03671 -507.03671 6.3507576e-09 7.5777361e-08 -4.5329937e-08 -1.1395151e-08 -507.03671 0 825112 -507.03671 -507.03671 -2.4472306e-08 -3.5173504e-08 -1.2875236e-08 -2.5368178e-08 -507.03671 0 Loop time of 0.672454 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.036221542 -507.036706652 -507.036706652 Force two-norm initial, final = 0.303604 3.67337e-11 Force max component initial, final = 0.200769 2.7824e-11 Final line search alpha, max atom move = 1 2.7824e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57368 | 0.57368 | 0.57368 | 0.0 | 85.31 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 3.08 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 2.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05762 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825112 -507.01259 -507.01259 -1.3171705 -86.816864 -72.308042 155.17339 -507.01259 0 825200 -507.01278 -507.01278 -2.578694 -4.0957842 1.2150972 -4.8553948 -507.01278 0 825300 -507.01278 -507.01278 -0.0026906211 -0.0039837073 0.010359992 -0.014448148 -507.01278 0 825356 -507.01278 -507.01278 -0.039982009 -0.04268659 -0.048219062 -0.029040374 -507.01278 0 Loop time of 0.270541 on 1 procs for 244 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 = -507.01259047 -507.012775882 -507.012775882 Force two-norm initial, final = 0.16279 5.60212e-05 Force max component initial, final = 0.122744 3.81448e-05 Final line search alpha, max atom move = 1 3.81448e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23081 | 0.23081 | 0.23081 | 0.0 | 85.31 Neigh | 0.0078151 | 0.0078151 | 0.0078151 | 0.0 | 2.89 Comm | 0.0078712 | 0.0078712 | 0.0078712 | 0.0 | 2.91 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.10 Other | | 0.02373 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 825356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825356 -507.00648 -507.00648 3.8460111 13.160646 -49.871351 48.248738 -507.00648 0 825400 -507.0065 -507.0065 -2.7519088 -4.7921161 -4.0257346 0.56212439 -507.0065 0 825500 -507.0065 -507.0065 -0.080472699 0.045545606 -0.2867507 -0.00021299832 -507.0065 0 825600 -507.0065 -507.0065 -0.095165335 -0.16509752 -0.2077392 0.087340712 -507.0065 0 825700 -507.0065 -507.0065 0.0064708242 0.0057540717 0.0052594124 0.0083989885 -507.0065 0 825800 -507.0065 -507.0065 -4.0052126e-05 -8.3228734e-05 0.00025154766 -0.0002884753 -507.0065 0 825900 -507.0065 -507.0065 1.0347265e-07 1.618322e-08 4.5977077e-07 -1.6553605e-07 -507.0065 0 826000 -507.0065 -507.0065 1.0963715e-09 6.3802227e-10 1.4112927e-09 1.2397994e-09 -507.0065 0 826071 -507.0065 -507.0065 2.3497472e-09 5.3093786e-09 8.1437489e-10 9.2548808e-10 -507.0065 0 Loop time of 0.71106 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.006483253 -507.006501364 -507.006501364 Force two-norm initial, final = 0.0587379 4.58331e-12 Force max component initial, final = 0.0394522 4.20018e-12 Final line search alpha, max atom move = 1 4.20018e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62603 | 0.62603 | 0.62603 | 0.0 | 88.04 Neigh | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 0.30 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 2.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.06225 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826071 -507.01763 -507.01763 5.9346639 114.75895 -29.465449 -67.489511 -507.01763 0 826100 -507.01768 -507.01768 -1.3590108 23.059138 -16.142348 -10.993822 -507.01768 0 826200 -507.01768 -507.01768 1.8639459 2.2712162 -1.2201871 4.5408085 -507.01768 0 826300 -507.01768 -507.01768 0.55548361 1.2096197 1.4752056 -1.0183744 -507.01768 0 826400 -507.01768 -507.01768 -1.1074511 -1.5135895 -0.96229417 -0.84646965 -507.01768 0 826500 -507.01768 -507.01768 0.003997701 -1.5230034e-07 -0.023924349 0.035917604 -507.01768 0 826600 -507.01768 -507.01768 -0.00013971059 -0.00041890528 -0.00037817726 0.00037795076 -507.01768 0 826700 -507.01768 -507.01768 -3.2356858e-06 -4.6336214e-06 -1.9903205e-06 -3.0831156e-06 -507.01768 0 826800 -507.01768 -507.01768 3.6223577e-09 -3.538396e-08 1.0429905e-09 4.5208043e-08 -507.01768 0 826816 -507.01768 -507.01768 3.6171201e-09 1.8820669e-09 3.9730279e-09 4.9962655e-09 -507.01768 0 Loop time of 0.740674 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.017631654 -507.017679501 -507.017679501 Force two-norm initial, final = 0.111904 1.31903e-11 Force max component initial, final = 0.090786 3.95255e-12 Final line search alpha, max atom move = 1 3.95255e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65117 | 0.65117 | 0.65117 | 0.0 | 87.92 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.49 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.11 Other | | 0.06423 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826816 -507.04801 -507.04801 1.6507201 205.82671 -1.2355591 -199.63899 -507.04801 0 826900 -507.0483 -507.0483 -1.799821 -4.5848623 -0.21717991 -0.59742071 -507.0483 0 827000 -507.0483 -507.0483 -1.5211279 -0.20034854 -2.5896161 -1.7734191 -507.0483 0 827100 -507.0483 -507.0483 -1.2721118 -0.81460034 -2.3609157 -0.64081925 -507.0483 0 827200 -507.0483 -507.0483 -0.0061707194 0.0048329172 -0.061213144 0.037868069 -507.0483 0 827300 -507.0483 -507.0483 -2.3332757e-05 -4.4935169e-05 -7.1999881e-06 -1.7863114e-05 -507.0483 0 827400 -507.0483 -507.0483 -2.0196839e-08 -7.9884415e-09 -7.1276979e-09 -4.5474379e-08 -507.0483 0 827500 -507.0483 -507.0483 1.2086295e-09 3.0788487e-09 2.3070681e-09 -1.7600283e-09 -507.0483 0 827508 -507.0483 -507.0483 4.8083374e-10 -2.8828938e-09 -2.5795492e-11 4.3511905e-09 -507.0483 0 Loop time of 0.714218 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.048008014 -507.048300887 -507.048300887 Force two-norm initial, final = 0.237779 5.71753e-12 Force max component initial, final = 0.162824 3.44208e-12 Final line search alpha, max atom move = 1 3.44208e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61148 | 0.61148 | 0.61148 | 0.0 | 85.61 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 2.76 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.06101 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827508 -507.09925 -507.09925 21.302283 354.81328 32.612095 -323.51852 -507.09925 0 827600 -507.09994 -507.09994 1.0439014 -2.6687839 0.9282554 4.8722326 -507.09994 0 827700 -507.09995 -507.09995 0.34626474 -0.19949803 -0.52579385 1.7640861 -507.09995 0 827800 -507.09995 -507.09995 0.61864935 -1.4975083 1.74922 1.6042363 -507.09995 0 827900 -507.09995 -507.09995 0.2567785 0.16040401 0.34694794 0.26298355 -507.09995 0 828000 -507.09995 -507.09995 0.041148661 -0.13964318 0.095207189 0.16788198 -507.09995 0 828100 -507.09995 -507.09995 0.0098068945 -0.026167496 0.027212008 0.028376171 -507.09995 0 828200 -507.09995 -507.09995 0.0016578531 0.0008017172 0.0021346623 0.0020371797 -507.09995 0 828300 -507.09995 -507.09995 -7.2748634e-09 -4.1482876e-07 4.5330396e-07 -6.0299794e-08 -507.09995 0 828400 -507.09995 -507.09995 -8.4758492e-10 3.0567506e-08 -2.2976471e-08 -1.013379e-08 -507.09995 0 828500 -507.09995 -507.09995 -1.1179608e-09 2.4695928e-09 -4.0378046e-09 -1.7856706e-09 -507.09995 0 828567 -507.09995 -507.09995 -1.4387932e-09 2.8806529e-10 -2.4726616e-09 -2.1317832e-09 -507.09995 0 Loop time of 1.07161 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.099248995 -507.099948249 -507.099948249 Force two-norm initial, final = 0.395981 2.93994e-12 Force max component initial, final = 0.280653 1.9557e-12 Final line search alpha, max atom move = 1 1.9557e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92686 | 0.92686 | 0.92686 | 0.0 | 86.49 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 1.98 Comm | 0.030482 | 0.030482 | 0.030482 | 0.0 | 2.84 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.10 Other | | 0.09182 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828567 -507.17103 -507.17103 37.297062 502.56684 56.688041 -447.36369 -507.17103 0 828600 -507.17223 -507.17223 4.5789832 9.3476196 9.4951715 -5.1058415 -507.17223 0 828700 -507.17229 -507.17229 -0.6793581 -1.4347297 -1.5176185 0.91427391 -507.17229 0 828800 -507.17229 -507.17229 -0.68196847 -0.45753832 -0.60099421 -0.98737289 -507.17229 0 828900 -507.17229 -507.17229 -0.23407478 -0.2336132 -0.17050874 -0.29810241 -507.17229 0 829000 -507.17229 -507.17229 0.00032601392 -0.0010022445 0.0011464306 0.0008338557 -507.17229 0 829100 -507.17229 -507.17229 4.4035105e-05 6.0479132e-05 7.4016008e-05 -2.3898259e-06 -507.17229 0 829200 -507.17229 -507.17229 3.4137135e-07 -6.0316508e-07 1.1821915e-06 4.4508763e-07 -507.17229 0 829300 -507.17229 -507.17229 -4.1864594e-08 -4.51346e-08 -6.251784e-08 -1.7941342e-08 -507.17229 0 829309 -507.17229 -507.17229 4.1921701e-09 5.5025558e-11 1.2067681e-08 4.5380336e-10 -507.17229 0 Loop time of 0.75968 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.171030463 -507.172291589 -507.172291589 Force two-norm initial, final = 0.553566 1.09261e-11 Force max component initial, final = 0.397466 9.54322e-12 Final line search alpha, max atom move = 1 9.54322e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65041 | 0.65041 | 0.65041 | 0.0 | 85.62 Neigh | 0.021777 | 0.021777 | 0.021777 | 0.0 | 2.87 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 2.90 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06462 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829309 -507.26175 -507.26175 28.182736 601.42749 62.433745 -579.31303 -507.26175 0 829400 -507.26377 -507.26377 1.8847941 8.5995308 -1.3608789 -1.5842696 -507.26377 0 829500 -507.26378 -507.26378 0.84400015 1.0212963 0.8782893 0.63241483 -507.26378 0 829600 -507.26378 -507.26378 0.024030245 0.024615343 0.013884114 0.033591279 -507.26378 0 829700 -507.26378 -507.26378 3.4949912e-05 0.00018819212 0.00018237074 -0.00026571312 -507.26378 0 829800 -507.26378 -507.26378 9.3456423e-09 6.1715821e-09 5.9210693e-08 -3.7345348e-08 -507.26378 0 829807 -507.26378 -507.26378 -6.6687613e-09 -9.185588e-09 -4.0020359e-09 -6.8186598e-09 -507.26378 0 Loop time of 0.557105 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.261753839 -507.263778688 -507.263778688 Force two-norm initial, final = 0.687399 1.19733e-11 Force max component initial, final = 0.475569 7.26061e-12 Final line search alpha, max atom move = 1 7.26061e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46593 | 0.46593 | 0.46593 | 0.0 | 83.63 Neigh | 0.027281 | 0.027281 | 0.027281 | 0.0 | 4.90 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 2.96 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.04677 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829807 -507.36932 -507.36932 -11.109192 635.42597 63.108133 -731.86168 -507.36932 0 829900 -507.37235 -507.37235 1.9872797 15.460706 -6.2009656 -3.2979009 -507.37235 0 830000 -507.37237 -507.37237 2.0907044 6.1088155 -3.0064025 3.1697001 -507.37237 0 830100 -507.37237 -507.37237 -0.55318984 0.9078163 -0.41491791 -2.1524679 -507.37237 0 830200 -507.37237 -507.37237 -0.0099324925 -0.25495907 -0.14205133 0.36721292 -507.37237 0 830300 -507.37237 -507.37237 -0.0042779113 -0.011114213 7.7430542e-05 -0.0017969516 -507.37237 0 830400 -507.37237 -507.37237 5.0614678e-05 2.9802242e-05 6.692452e-05 5.511727e-05 -507.37237 0 830500 -507.37237 -507.37237 -2.3905771e-06 -2.3271014e-06 -1.2480604e-07 -4.7198238e-06 -507.37237 0 830600 -507.37237 -507.37237 1.8060674e-07 4.3979543e-07 -1.9096283e-07 2.9298763e-07 -507.37237 0 830700 -507.37237 -507.37237 3.0878967e-09 -4.2540528e-10 3.2651821e-09 6.4239132e-09 -507.37237 0 830772 -507.37237 -507.37237 -3.6042048e-09 -7.5910512e-09 -1.9966795e-09 -1.2248838e-09 -507.37237 0 Loop time of 1.02222 on 1 procs for 965 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.369321809 -507.372372738 -507.372372738 Force two-norm initial, final = 0.800248 6.53553e-12 Force max component initial, final = 0.578587 5.99858e-12 Final line search alpha, max atom move = 1 5.99858e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 85.16 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 3.43 Comm | 0.029522 | 0.029522 | 0.029522 | 0.0 | 2.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.08596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830772 -507.49183 -507.49183 -91.504596 599.01851 66.679483 -940.21178 -507.49183 0 830800 -507.49592 -507.49592 49.878072 -59.568699 29.706404 179.49651 -507.49592 0 830900 -507.49636 -507.49636 -1.5243382 -3.5411148 0.33438586 -1.3662856 -507.49636 0 831000 -507.49637 -507.49637 0.12326943 0.063581151 0.63997268 -0.33374554 -507.49637 0 831100 -507.49637 -507.49637 -0.0011824926 -0.0037534641 -0.0011503054 0.0013562918 -507.49637 0 831200 -507.49637 -507.49637 3.3145115e-08 -1.8699969e-06 -2.004274e-06 3.9737063e-06 -507.49637 0 831291 -507.49637 -507.49637 -4.0214679e-08 -3.0973879e-08 -4.6283053e-08 -4.3387106e-08 -507.49637 0 Loop time of 0.542883 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.491828332 -507.496367866 -507.496367866 Force two-norm initial, final = 0.922732 6.7236e-11 Force max component initial, final = 0.743111 3.65726e-11 Final line search alpha, max atom move = 1 3.65726e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45081 | 0.45081 | 0.45081 | 0.0 | 83.04 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 5.84 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 3.01 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.09 Other | | 0.04341 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831291 -507.62874 -507.62874 -203.5612 504.9184 67.874741 -1183.4767 -507.62874 0 831300 -507.6332 -507.6332 -111.59812 266.70452 -91.435018 -510.06386 -507.6332 0 831400 -507.63508 -507.63508 13.67156 59.056372 18.076438 -36.118132 -507.63508 0 831500 -507.63512 -507.63512 -15.384734 -9.2334427 -17.010336 -19.910424 -507.63512 0 831600 -507.63513 -507.63513 -2.3418658 -1.4031535 -0.39023391 -5.2322101 -507.63513 0 831700 -507.63513 -507.63513 0.41471752 0.73979107 0.26745873 0.23690277 -507.63513 0 831800 -507.63513 -507.63513 0.41885602 0.18617839 0.39673288 0.6736568 -507.63513 0 831900 -507.63513 -507.63513 0.21620244 0.15474926 0.43804158 0.055816474 -507.63513 0 832000 -507.63513 -507.63513 -0.0048685999 -0.18733129 -0.15153838 0.32426388 -507.63513 0 832100 -507.63513 -507.63513 -0.068336545 -0.15614429 -0.19279797 0.14393263 -507.63513 0 832200 -507.63513 -507.63513 0.02400441 0.024529815 0.024500155 0.022983259 -507.63513 0 832300 -507.63513 -507.63513 -0.00050509532 -0.00074258813 0.0024189627 -0.0031916606 -507.63513 0 832400 -507.63513 -507.63513 -1.6011135e-06 2.302088e-05 3.3935793e-05 -6.1760013e-05 -507.63513 0 832500 -507.63513 -507.63513 -1.1968733e-07 -1.8799044e-07 -3.5088629e-08 -1.3598293e-07 -507.63513 0 832600 -507.63513 -507.63513 4.5017567e-09 1.0575772e-08 7.6228911e-09 -4.693393e-09 -507.63513 0 832696 -507.63513 -507.63513 -6.180307e-10 -2.3361116e-09 2.3842912e-09 -1.9022718e-09 -507.63513 0 Loop time of 1.54602 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.628737514 -507.635128762 -507.635128762 Force two-norm initial, final = 1.06506 3.65459e-12 Force max component initial, final = 0.935073 1.88324e-12 Final line search alpha, max atom move = 1 1.88324e-12 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 82.31 Neigh | 0.099041 | 0.099041 | 0.099041 | 0.0 | 6.41 Comm | 0.046763 | 0.046763 | 0.046763 | 0.0 | 3.02 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.09 Other | | 0.1261 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 196 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 : 832696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832696 -507.78022 -507.78022 -307.14374 372.61162 58.588408 -1352.6312 -507.78022 0 832700 -507.78481 -507.78481 1126.95 565.20851 1726.6827 1088.9588 -507.78481 0 832800 -507.7877 -507.7877 -11.787256 -14.642487 -3.878429 -16.840853 -507.7877 0 832900 -507.78772 -507.78772 -0.056973978 -0.31620986 -0.82000504 0.96529296 -507.78772 0 833000 -507.78773 -507.78773 0.0069927947 0.016301516 0.040647008 -0.035970141 -507.78773 0 833100 -507.78773 -507.78773 -2.2533004e-05 0.00025394145 0.00027191805 -0.00059345851 -507.78773 0 833200 -507.78773 -507.78773 -1.1356025e-08 -3.8685724e-07 2.5003987e-07 1.027493e-07 -507.78773 0 833220 -507.78773 -507.78773 1.220174e-08 2.4250472e-08 1.7555089e-08 -5.2003414e-09 -507.78773 0 Loop time of 0.602704 on 1 procs for 524 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 = -507.780218903 -507.787725662 -507.787725662 Force two-norm initial, final = 1.16184 3.35212e-11 Force max component initial, final = 1.06829 1.9142e-11 Final line search alpha, max atom move = 1 1.9142e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48714 | 0.48714 | 0.48714 | 0.0 | 80.83 Neigh | 0.047524 | 0.047524 | 0.047524 | 0.0 | 7.89 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.08 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.04884 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833220 -507.9407 -507.9407 -287.84505 300.17551 100.23481 -1263.9455 -507.9407 0 833300 -507.94642 -507.94642 18.125681 28.055588 28.933967 -2.6125122 -507.94642 0 833400 -507.94647 -507.94647 -2.5133006 -1.9715431 -2.4819848 -3.0863737 -507.94647 0 833500 -507.94647 -507.94647 1.2802873 -1.6194377 3.223019 2.2372806 -507.94647 0 833600 -507.94647 -507.94647 0.5086703 0.46883642 0.98508047 0.072094013 -507.94647 0 833700 -507.94647 -507.94647 0.17371278 0.16360188 0.16167033 0.19586612 -507.94647 0 833800 -507.94647 -507.94647 0.0011552528 0.0086133173 -0.0081521025 0.0030045438 -507.94647 0 833900 -507.94647 -507.94647 0.00069288595 0.00087513024 0.00071136915 0.00049215845 -507.94647 0 834000 -507.94647 -507.94647 -9.0218196e-07 9.4572521e-07 -2.8185295e-07 -3.3704181e-06 -507.94647 0 834100 -507.94647 -507.94647 -4.6825793e-09 -2.0772416e-09 -5.3384167e-09 -6.6320795e-09 -507.94647 0 Loop time of 0.952472 on 1 procs for 880 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 = -507.940701651 -507.946470423 -507.946470423 Force two-norm initial, final = 1.07747 9.1255e-12 Force max component initial, final = 0.997846 5.23666e-12 Final line search alpha, max atom move = 1 5.23666e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.809 | 0.809 | 0.809 | 0.0 | 84.94 Neigh | 0.033828 | 0.033828 | 0.033828 | 0.0 | 3.55 Comm | 0.027708 | 0.027708 | 0.027708 | 0.0 | 2.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.08089 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834100 -508.09531 -508.09531 -271.95046 163.95563 152.68968 -1132.4967 -508.09531 0 834200 -508.09938 -508.09938 7.1622798 17.541979 -2.9746902 6.9195509 -508.09938 0 834300 -508.0994 -508.0994 0.34590079 0.5958289 -0.71910041 1.1609739 -508.0994 0 834400 -508.0994 -508.0994 0.42857443 0.80554784 0.74797752 -0.26780207 -508.0994 0 834500 -508.0994 -508.0994 0.02891546 0.02861973 0.031004092 0.027122559 -508.0994 0 834600 -508.0994 -508.0994 -0.00092256669 -0.00099731803 -0.00089372401 -0.00087665803 -508.0994 0 834700 -508.0994 -508.0994 2.836818e-06 3.151593e-06 3.131851e-06 2.2270101e-06 -508.0994 0 834800 -508.0994 -508.0994 3.8924346e-09 4.0934278e-09 -7.3681036e-09 1.495198e-08 -508.0994 0 834845 -508.0994 -508.0994 3.673671e-10 3.5311763e-09 6.9859599e-10 -3.127671e-09 -508.0994 0 Loop time of 0.819152 on 1 procs for 745 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 = -508.095305789 -508.099399428 -508.099399428 Force two-norm initial, final = 0.952637 5.36967e-12 Force max component initial, final = 0.893817 2.78609e-12 Final line search alpha, max atom move = 1 2.78609e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67562 | 0.67562 | 0.67562 | 0.0 | 82.48 Neigh | 0.052522 | 0.052522 | 0.052522 | 0.0 | 6.41 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 2.99 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.06562 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834845 -508.23384 -508.23384 -269.0216 -44.54838 240.2111 -1002.7275 -508.23384 0 834900 -508.23656 -508.23656 26.42351 44.922311 -3.1563189 37.504537 -508.23656 0 835000 -508.23662 -508.23662 1.5797124 0.30436579 0.52551089 3.9092606 -508.23662 0 835100 -508.23662 -508.23662 0.28406919 0.13672891 -0.26432355 0.97980221 -508.23662 0 835200 -508.23662 -508.23662 0.052344037 0.033755236 0.065044113 0.058232763 -508.23662 0 835300 -508.23662 -508.23662 0.0014489297 0.0032631683 -0.00064168189 0.0017253028 -508.23662 0 835400 -508.23662 -508.23662 4.9982377e-06 8.4689123e-05 2.5704612e-06 -7.2264871e-05 -508.23662 0 835500 -508.23662 -508.23662 1.4251398e-08 6.0253513e-08 -1.6762804e-07 1.5012872e-07 -508.23662 0 835600 -508.23662 -508.23662 1.2366916e-07 2.4367334e-07 5.1910314e-08 7.5423824e-08 -508.23662 0 835640 -508.23662 -508.23662 1.2332819e-08 3.3654132e-09 -2.9784013e-10 3.3930885e-08 -508.23662 0 Loop time of 0.864926 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.233835762 -508.23662024 -508.23662024 Force two-norm initial, final = 0.845958 2.71858e-11 Force max component initial, final = 0.791232 2.67781e-11 Final line search alpha, max atom move = 1 2.67781e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73088 | 0.73088 | 0.73088 | 0.0 | 84.50 Neigh | 0.037814 | 0.037814 | 0.037814 | 0.0 | 4.37 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.07023 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835640 -508.34869 -508.34869 -290.84278 -316.43061 320.28209 -876.37983 -508.34869 0 835700 -508.3506 -508.3506 -4.6317922 12.908766 -1.1384189 -25.665724 -508.3506 0 835800 -508.35064 -508.35064 1.6295083 1.1531206 2.9539791 0.78142526 -508.35064 0 835900 -508.35064 -508.35064 0.07989372 -0.97938089 1.1057267 0.1133353 -508.35064 0 836000 -508.35064 -508.35064 0.08993034 -0.58054273 -0.44595383 1.2962876 -508.35064 0 836100 -508.35064 -508.35064 -0.00011820786 -0.0020941439 0.0015154401 0.00022408023 -508.35064 0 836200 -508.35064 -508.35064 -4.4808336e-05 -1.5926289e-05 -9.1311075e-05 -2.7187642e-05 -508.35064 0 836300 -508.35064 -508.35064 4.4251964e-08 3.0682403e-08 6.2041117e-08 4.003237e-08 -508.35064 0 836400 -508.35064 -508.35064 -6.8395163e-10 -1.4114329e-09 6.6592976e-10 -1.3063517e-09 -508.35064 0 836458 -508.35064 -508.35064 -3.2707819e-11 5.1651831e-10 -5.69275e-10 -4.536676e-11 -508.35064 0 Loop time of 0.887927 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.348689355 -508.350641006 -508.350641006 Force two-norm initial, final = 0.79899 1.73416e-12 Force max component initial, final = 0.691416 5.6404e-13 Final line search alpha, max atom move = 1 5.6404e-13 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7575 | 0.7575 | 0.7575 | 0.0 | 85.31 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 3.50 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 2.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.07316 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836458 -508.43529 -508.43529 -282.99489 -531.09572 379.24018 -697.12914 -508.43529 0 836500 -508.43646 -508.43646 -4.4009102 -104.35346 33.161036 57.989693 -508.43646 0 836600 -508.43653 -508.43653 -16.541585 -11.463164 -3.7529306 -34.408659 -508.43653 0 836700 -508.43654 -508.43654 -6.5533298 -11.470358 -9.3730406 1.1834094 -508.43654 0 836800 -508.43654 -508.43654 0.96978284 2.3463221 1.444456 -0.88142953 -508.43654 0 836900 -508.43654 -508.43654 -0.79915507 -0.74379017 -0.73120761 -0.92246743 -508.43654 0 837000 -508.43654 -508.43654 -0.0019707413 -0.0013615091 -0.0011987824 -0.0033519322 -508.43654 0 837100 -508.43654 -508.43654 0.0037613305 0.0045319088 0.0029799339 0.0037721488 -508.43654 0 837200 -508.43654 -508.43654 5.9090765e-06 0.00075274355 0.00079337455 -0.0015283909 -508.43654 0 837300 -508.43654 -508.43654 -3.4742685e-10 2.9368782e-09 -1.4441155e-08 1.0461996e-08 -508.43654 0 837370 -508.43654 -508.43654 3.3030544e-08 4.9614429e-08 1.8826342e-08 3.0650861e-08 -508.43654 0 Loop time of 1.07658 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.435288589 -508.436537945 -508.436537945 Force two-norm initial, final = 0.766122 4.92601e-11 Force max component initial, final = 0.549904 3.91382e-11 Final line search alpha, max atom move = 1 3.91382e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85067 | 0.85067 | 0.85067 | 0.0 | 79.02 Neigh | 0.10768 | 0.10768 | 0.10768 | 0.0 | 10.00 Comm | 0.033689 | 0.033689 | 0.033689 | 0.0 | 3.13 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.09 Other | | 0.08341 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 212 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 : 837370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837370 -508.49001 -508.49001 -201.57794 -613.84242 433.02958 -423.92099 -508.49001 0 837400 -508.49051 -508.49051 -1.4815288 -34.827971 -13.053875 43.43726 -508.49051 0 837500 -508.49055 -508.49055 0.83816575 11.31436 -3.6538648 -5.1459982 -508.49055 0 837600 -508.49055 -508.49055 1.9055261 2.1348121 3.471734 0.11003221 -508.49055 0 837700 -508.49055 -508.49055 -0.40085215 -0.79975823 -0.78161469 0.37881646 -508.49055 0 837800 -508.49055 -508.49055 -0.075491826 -0.10592385 -0.079164883 -0.041386742 -508.49055 0 837900 -508.49055 -508.49055 -0.0059342989 -0.0089552878 0.0071015354 -0.015949144 -508.49055 0 838000 -508.49055 -508.49055 0.00062447556 0.00046118595 0.00056230023 0.00084994051 -508.49055 0 838100 -508.49055 -508.49055 4.1153279e-07 6.7891233e-07 2.504548e-07 3.0523126e-07 -508.49055 0 838200 -508.49055 -508.49055 -1.0624013e-08 -1.8954803e-08 -1.3822532e-08 9.0529477e-10 -508.49055 0 838275 -508.49055 -508.49055 -1.9240652e-09 -6.3983306e-09 -1.210429e-08 1.2730425e-08 -508.49055 0 Loop time of 0.978715 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.490006015 -508.490552768 -508.490552768 Force two-norm initial, final = 0.685303 2.17054e-11 Force max component initial, final = 0.484128 1.00404e-11 Final line search alpha, max atom move = 1 1.00404e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82839 | 0.82839 | 0.82839 | 0.0 | 84.64 Neigh | 0.040544 | 0.040544 | 0.040544 | 0.0 | 4.14 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 2.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.0805 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838275 -508.51068 -508.51068 -59.939143 -567.58579 488.06704 -100.29868 -508.51068 0 838300 -508.51083 -508.51083 -21.141037 -19.082652 -33.092555 -11.247905 -508.51083 0 838400 -508.51083 -508.51083 -2.6048142 -2.3480825 -0.60815506 -4.8582049 -508.51083 0 838500 -508.51083 -508.51083 -0.082555622 -0.92093244 1.0830585 -0.40979289 -508.51083 0 838600 -508.51083 -508.51083 1.0320961 0.70239631 1.2525748 1.1413172 -508.51083 0 838700 -508.51083 -508.51083 0.046113169 -0.00039294436 -0.012974427 0.15170688 -508.51083 0 838800 -508.51083 -508.51083 0.00016336235 0.00059728789 0.0031261997 -0.0032334006 -508.51083 0 838900 -508.51083 -508.51083 -0.00040893468 -0.00068985461 -0.00054548345 8.5340132e-06 -508.51083 0 839000 -508.51083 -508.51083 -5.902861e-09 1.2005068e-06 1.2429084e-06 -2.4611238e-06 -508.51083 0 839100 -508.51083 -508.51083 -5.5911908e-08 -1.1194065e-08 -1.0563979e-07 -5.0901872e-08 -508.51083 0 839170 -508.51083 -508.51083 -1.5098566e-08 -3.5112169e-08 -7.3119264e-10 -9.4523372e-09 -508.51083 0 Loop time of 0.928996 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510676051 -508.510834214 -508.510834214 Force two-norm initial, final = 0.596103 2.89507e-11 Force max component initial, final = 0.447596 2.76959e-11 Final line search alpha, max atom move = 1 2.76959e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81722 | 0.81722 | 0.81722 | 0.0 | 87.97 Neigh | 0.0055768 | 0.0055768 | 0.0055768 | 0.0 | 0.60 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 2.74 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07967 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839170 -508.49809 -508.49809 75.50006 -482.60043 537.74762 171.35299 -508.49809 0 839200 -508.49828 -508.49828 -0.40970879 0.59147737 -2.0278896 0.20728581 -508.49828 0 839300 -508.49829 -508.49829 -0.44174543 -0.38653908 -0.35037077 -0.58832645 -508.49829 0 839400 -508.49829 -508.49829 -0.015773142 -0.0235003 -0.04701937 0.023200245 -508.49829 0 839500 -508.49829 -508.49829 -0.0031167759 0.013685205 -0.02432448 0.0012889474 -508.49829 0 839600 -508.49829 -508.49829 -1.1146379e-07 -3.9286458e-07 -1.941737e-06 2.0002102e-06 -508.49829 0 839700 -508.49829 -508.49829 -1.9528728e-08 -1.9515436e-08 -2.6406286e-08 -1.2664462e-08 -508.49829 0 839796 -508.49829 -508.49829 6.3302838e-09 1.0090405e-08 7.6153482e-09 1.2850983e-09 -508.49829 0 Loop time of 0.671373 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.498094873 -508.498292595 -508.498292595 Force two-norm initial, final = 0.58695 1.28638e-11 Force max component initial, final = 0.424051 7.95942e-12 Final line search alpha, max atom move = 1 7.95942e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 87.49 Neigh | 0.0067372 | 0.0067372 | 0.0067372 | 0.0 | 1.00 Comm | 0.018571 | 0.018571 | 0.018571 | 0.0 | 2.77 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.05787 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839796 -508.45525 -508.45525 150.85103 -433.39094 570.44302 315.50102 -508.45525 0 839800 -508.45537 -508.45537 -103.79776 -233.53411 -80.44878 2.5896112 -508.45537 0 839900 -508.45556 -508.45556 -1.9322929 -5.8698722 -1.2619908 1.3349842 -508.45556 0 840000 -508.45556 -508.45556 1.5432333 2.5861912 3.0699736 -1.026465 -508.45556 0 840100 -508.45556 -508.45556 -0.63670358 -0.65294911 -1.2135687 -0.043592918 -508.45556 0 840200 -508.45556 -508.45556 -0.010830831 0.35723314 -0.23919811 -0.15052753 -508.45556 0 840300 -508.45556 -508.45556 -0.014674008 -0.018741787 -0.031162354 0.005882117 -508.45556 0 840400 -508.45556 -508.45556 0.00017549149 0.00022333422 5.2034787e-05 0.00025110547 -508.45556 0 840500 -508.45556 -508.45556 -7.7728071e-05 3.327279e-05 -0.00011176126 -0.00015469574 -508.45556 0 840600 -508.45556 -508.45556 5.9369749e-09 1.7778119e-08 2.350932e-10 -2.0228789e-10 -508.45556 0 840700 -508.45556 -508.45556 1.2142766e-08 1.1195787e-08 3.7688092e-09 2.14637e-08 -508.45556 0 840761 -508.45556 -508.45556 -5.178281e-10 -1.6405296e-10 2.7624254e-11 -1.4170556e-09 -508.45556 0 Loop time of 0.993308 on 1 procs for 965 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 = -508.455245002 -508.4555622 -508.4555622 Force two-norm initial, final = 0.620112 2.4017e-12 Force max component initial, final = 0.449853 1.11749e-12 Final line search alpha, max atom move = 1 1.11749e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86881 | 0.86881 | 0.86881 | 0.0 | 87.47 Neigh | 0.013115 | 0.013115 | 0.013115 | 0.0 | 1.32 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.74 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.09 Other | | 0.08305 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840761 -508.38622 -508.38622 178.10341 -412.26857 579.75774 366.82106 -508.38622 0 840800 -508.38656 -508.38656 7.0421652 10.313761 5.0810478 5.7316869 -508.38656 0 840900 -508.38657 -508.38657 2.4117379 1.4022036 1.5329952 4.300015 -508.38657 0 841000 -508.38657 -508.38657 1.7429 3.4398281 1.1073418 0.68152998 -508.38657 0 841100 -508.38657 -508.38657 0.16994621 0.041478455 0.22927155 0.23908861 -508.38657 0 841200 -508.38657 -508.38657 -5.0615694e-05 -0.00041864137 0.00058095492 -0.00031416063 -508.38657 0 841300 -508.38657 -508.38657 2.3550724e-05 8.8716845e-06 1.0753087e-05 5.10274e-05 -508.38657 0 841400 -508.38657 -508.38657 -1.006789e-08 -4.3273464e-08 -6.6909124e-09 1.9760705e-08 -508.38657 0 841500 -508.38657 -508.38657 4.3802863e-10 -3.1825174e-09 -1.4619769e-09 5.9585801e-09 -508.38657 0 841523 -508.38657 -508.38657 3.9232701e-10 3.4031343e-09 -5.4391083e-10 -1.6822424e-09 -508.38657 0 Loop time of 0.798919 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.386215291 -508.386569501 -508.386569501 Force two-norm initial, final = 0.634217 3.92295e-12 Force max component initial, final = 0.457237 2.68489e-12 Final line search alpha, max atom move = 1 2.68489e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69096 | 0.69096 | 0.69096 | 0.0 | 86.49 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.31 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 2.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.06629 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841523 -508.29838 -508.29838 226.72912 -328.35141 558.70937 449.8294 -508.29838 0 841600 -508.29888 -508.29888 42.073736 80.493482 18.593699 27.134029 -508.29888 0 841700 -508.2989 -508.2989 2.0633035 1.6757938 4.034999 0.47911763 -508.2989 0 841800 -508.2989 -508.2989 1.0033889 0.13599216 1.4703601 1.4038144 -508.2989 0 841900 -508.2989 -508.2989 -0.018235169 -0.028966689 0.050620412 -0.076359231 -508.2989 0 842000 -508.2989 -508.2989 -0.00038072332 -0.0042417801 0.0041709088 -0.0010712987 -508.2989 0 842100 -508.2989 -508.2989 -4.6709613e-05 -0.00038106114 0.00010999618 0.00013093612 -508.2989 0 842200 -508.2989 -508.2989 -1.0425e-06 -5.7171862e-06 -3.4838791e-06 6.0735652e-06 -508.2989 0 842300 -508.2989 -508.2989 -3.9395986e-09 -3.0553524e-10 -7.481478e-09 -4.0317827e-09 -508.2989 0 842308 -508.2989 -508.2989 3.2930582e-10 4.3616359e-10 1.9696238e-09 -1.4178699e-09 -508.2989 0 Loop time of 0.864262 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.298383648 -508.298898724 -508.298898724 Force two-norm initial, final = 0.627507 6.15689e-12 Force max component initial, final = 0.440682 1.55341e-12 Final line search alpha, max atom move = 1 1.55341e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73929 | 0.73929 | 0.73929 | 0.0 | 85.54 Neigh | 0.027277 | 0.027277 | 0.027277 | 0.0 | 3.16 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 2.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07216 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842308 -508.20597 -508.20597 347.35643 -94.923118 500.6752 636.31722 -508.20597 0 842400 -508.20718 -508.20718 -6.2670386 -0.99826689 8.0990146 -25.901863 -508.20718 0 842500 -508.20718 -508.20718 -1.6300501 0.24282986 -2.0357166 -3.0972635 -508.20718 0 842600 -508.20719 -508.20719 -0.4370691 0.33017178 -1.1983911 -0.44298798 -508.20719 0 842700 -508.20719 -508.20719 -0.031445836 -0.23074019 -0.1699651 0.30636778 -508.20719 0 842800 -508.20719 -508.20719 0.0036264335 0.0014364197 0.0038027332 0.0056401476 -508.20719 0 842900 -508.20719 -508.20719 -2.5879694e-07 -5.3007285e-08 -1.101416e-06 3.7803243e-07 -508.20719 0 842945 -508.20719 -508.20719 7.0538808e-08 4.789596e-08 5.5773686e-08 1.0794678e-07 -508.20719 0 Loop time of 0.667212 on 1 procs for 637 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 = -508.205967001 -508.207185181 -508.207185181 Force two-norm initial, final = 0.657501 1.48312e-10 Force max component initial, final = 0.501965 8.51592e-11 Final line search alpha, max atom move = 1 8.51592e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 85.48 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 3.41 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 2.83 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.09 Other | | 0.05451 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842945 -508.12728 -508.12728 391.80859 86.186455 402.73177 686.50755 -508.12728 0 843000 -508.12886 -508.12886 -3.5817756 14.63041 -3.7594942 -21.616243 -508.12886 0 843100 -508.12889 -508.12889 -0.18177943 -1.0596428 -0.093828087 0.60813258 -508.12889 0 843200 -508.12889 -508.12889 0.0049860037 0.0044810536 -0.045773473 0.056250431 -508.12889 0 843300 -508.12889 -508.12889 0.00035184522 0.00037953802 0.00025335764 0.00042263998 -508.12889 0 843400 -508.12889 -508.12889 4.0916874e-07 4.1279205e-07 4.2503245e-07 3.8968173e-07 -508.12889 0 843500 -508.12889 -508.12889 -9.3441904e-09 -1.0823497e-08 7.8071319e-09 -2.5016206e-08 -508.12889 0 843600 -508.12889 -508.12889 9.595516e-10 3.3227839e-09 -6.7800658e-09 6.3359367e-09 -508.12889 0 843700 -508.12889 -508.12889 -9.0661862e-09 -2.7612408e-09 -1.3625773e-08 -1.0811545e-08 -508.12889 0 843775 -508.12889 -508.12889 -1.361543e-09 -1.5744254e-10 -2.783782e-09 -1.1434043e-09 -508.12889 0 Loop time of 0.853618 on 1 procs for 830 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.127283494 -508.128892044 -508.128892044 Force two-norm initial, final = 0.651374 3.26907e-12 Force max component initial, final = 0.541688 2.19704e-12 Final line search alpha, max atom move = 1 2.19704e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73677 | 0.73677 | 0.73677 | 0.0 | 86.31 Neigh | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.53 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 2.79 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07044 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843775 -508.06986 -508.06986 242.98096 -8.0046834 273.11049 463.83706 -508.06986 0 843800 -508.07057 -508.07057 -0.73038152 -2.6712554 2.0996142 -1.6195033 -508.07057 0 843900 -508.07066 -508.07066 -0.1610989 -1.9154286 0.086778783 1.3453532 -508.07066 0 844000 -508.07066 -508.07066 -0.020485348 0.31494334 -0.24189873 -0.13450065 -508.07066 0 844100 -508.07066 -508.07066 -0.046392676 0.061389555 -0.23196025 0.031392665 -508.07066 0 844200 -508.07066 -508.07066 -9.6033074e-05 -0.00013907211 -4.246167e-05 -0.00010656544 -508.07066 0 844300 -508.07066 -508.07066 -1.7049502e-05 2.0896709e-05 -5.7489031e-05 -1.4556184e-05 -508.07066 0 844400 -508.07066 -508.07066 8.5468833e-09 -9.5668555e-08 2.2232712e-08 9.9076494e-08 -508.07066 0 844474 -508.07066 -508.07066 4.0019517e-09 1.1426722e-08 6.8379621e-11 5.1075301e-10 -508.07066 0 Loop time of 0.75283 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06985939 -508.070656607 -508.070656607 Force two-norm initial, final = 0.438915 1.03517e-11 Force max component initial, final = 0.366097 9.02076e-12 Final line search alpha, max atom move = 1 9.02076e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65082 | 0.65082 | 0.65082 | 0.0 | 86.45 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 2.21 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 2.80 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.06338 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844474 -508.03172 -508.03172 76.504333 -115.73946 136.9654 208.28705 -508.03172 0 844500 -508.03188 -508.03188 13.132028 10.216823 15.353119 13.826141 -508.03188 0 844600 -508.03189 -508.03189 1.4757957 1.8329896 0.62631312 1.9680843 -508.03189 0 844700 -508.03189 -508.03189 -1.4158831 0.12343054 -1.9744121 -2.3966678 -508.03189 0 844800 -508.03189 -508.03189 0.93496275 0.51047537 1.114339 1.1800739 -508.03189 0 844900 -508.03189 -508.03189 0.011407229 0.0023151878 -0.00071406382 0.032620563 -508.03189 0 845000 -508.03189 -508.03189 5.1109241e-05 -0.00015631711 0.001188125 -0.0008784802 -508.03189 0 845100 -508.03189 -508.03189 2.0272269e-06 -2.2364506e-06 1.506609e-05 -6.7479585e-06 -508.03189 0 845200 -508.03189 -508.03189 -5.033953e-09 -4.0117619e-09 -3.047158e-09 -8.0429389e-09 -508.03189 0 845300 -508.03189 -508.03189 -2.9572011e-09 -6.1127149e-09 8.1432728e-10 -3.5732158e-09 -508.03189 0 845319 -508.03189 -508.03189 -3.744539e-09 -8.1226196e-09 -3.4144951e-09 3.0349764e-10 -508.03189 0 Loop time of 0.870309 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031715696 -508.031894693 -508.031894693 Force two-norm initial, final = 0.222696 7.29463e-12 Force max component initial, final = 0.164429 6.41307e-12 Final line search alpha, max atom move = 1 6.41307e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76324 | 0.76324 | 0.76324 | 0.0 | 87.70 Neigh | 0.0085857 | 0.0085857 | 0.0085857 | 0.0 | 0.99 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 2.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07345 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845319 -508.01217 -508.01217 -24.061734 -84.444471 13.789766 -1.5304974 -508.01217 0 845400 -508.01218 -508.01218 -2.044811 -1.3343465 -2.0266296 -2.7734568 -508.01218 0 845500 -508.01218 -508.01218 -0.62921292 -0.13367849 -0.33504975 -1.4189105 -508.01218 0 845600 -508.01218 -508.01218 -0.12282266 -0.20453803 -0.49017436 0.3262444 -508.01218 0 845700 -508.01218 -508.01218 -1.0172255 -0.95368337 -0.72427587 -1.3737172 -508.01218 0 845800 -508.01218 -508.01218 0.0027884812 -0.015630267 -0.006276006 0.030271716 -508.01218 0 845887 -508.01218 -508.01218 6.2691937e-05 -0.000331267 0.0001510175 0.0003683253 -508.01218 0 Loop time of 0.58138 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.012166988 -508.012183258 -508.012183258 Force two-norm initial, final = 0.0693474 4.15332e-07 Force max component initial, final = 0.0666682 2.90784e-07 Final line search alpha, max atom move = 1 2.90784e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51476 | 0.51476 | 0.51476 | 0.0 | 88.54 Neigh | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.14 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 2.71 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.10 Other | | 0.04935 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 845887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845887 -508.0124 -508.0124 -114.88871 -53.647684 -109.07807 -181.94037 -508.0124 0 845900 -508.01259 -508.01259 -2.6023029 33.329833 -17.072309 -24.064433 -508.01259 0 846000 -508.01263 -508.01263 2.3478624 3.3083565 3.972999 -0.23776821 -508.01263 0 846100 -508.01263 -508.01263 0.52528564 -4.0599995 4.0681537 1.5677026 -508.01263 0 846200 -508.01263 -508.01263 -0.24916611 -2.3896591 0.70070012 0.94146066 -508.01263 0 846300 -508.01263 -508.01263 0.029754086 -0.134647 0.020924707 0.20298455 -508.01263 0 846400 -508.01263 -508.01263 -0.021697495 0.60606671 -0.16831895 -0.50284025 -508.01263 0 846500 -508.01263 -508.01263 0.0013944939 -0.006662613 0.0047217649 0.0061243297 -508.01263 0 846600 -508.01263 -508.01263 -7.6201557e-05 0.010530055 0.0072958215 -0.018054481 -508.01263 0 846700 -508.01263 -508.01263 -2.0533528e-05 -2.8738898e-05 -1.6807124e-05 -1.6054561e-05 -508.01263 0 846800 -508.01263 -508.01263 3.9887608e-08 -3.5940057e-08 4.9910512e-08 1.0569237e-07 -508.01263 0 846865 -508.01263 -508.01263 -3.0131822e-09 -2.504079e-09 -1.3174042e-09 -5.2180633e-09 -508.01263 0 Loop time of 1.01931 on 1 procs for 978 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.012404531 -508.012631852 -508.012631852 Force two-norm initial, final = 0.183131 5.52802e-12 Force max component initial, final = 0.143638 4.1194e-12 Final line search alpha, max atom move = 1 4.1194e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89223 | 0.89223 | 0.89223 | 0.0 | 87.53 Neigh | 0.0099416 | 0.0099416 | 0.0099416 | 0.0 | 0.98 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 2.79 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.10 Other | | 0.08748 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846865 -508.03472 -508.03472 -229.04657 -107.6442 -236.93525 -342.56025 -508.03472 0 846900 -508.03545 -508.03545 -16.704054 -38.181556 -14.419536 2.4889314 -508.03545 0 847000 -508.03552 -508.03552 -6.4349104 -4.3545883 -5.1678165 -9.7823263 -508.03552 0 847100 -508.03552 -508.03552 0.19733243 0.054151318 -0.86141791 1.3992639 -508.03552 0 847200 -508.03552 -508.03552 -0.16646659 0.46610914 0.87356173 -1.8390706 -508.03552 0 847300 -508.03552 -508.03552 0.33272788 0.053378889 0.44508824 0.4997165 -508.03552 0 847400 -508.03552 -508.03552 0.00047988052 0.00027646059 0.0020244327 -0.00086125174 -508.03552 0 847459 -508.03552 -508.03552 -8.8564784e-05 -8.1991246e-05 -0.00027461841 9.0915309e-05 -508.03552 0 Loop time of 0.648304 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.034715662 -508.035520033 -508.035520033 Force two-norm initial, final = 0.357945 2.41517e-07 Force max component initial, final = 0.270413 2.16737e-07 Final line search alpha, max atom move = 1 2.16737e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 83.26 Neigh | 0.036497 | 0.036497 | 0.036497 | 0.0 | 5.63 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 2.95 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05217 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847459 -508.07995 -508.07995 -271.51806 -59.018905 -352.69984 -402.83542 -508.07995 0 847500 -508.08107 -508.08107 4.1067902 40.216035 -27.568833 -0.3268316 -508.08107 0 847600 -508.08115 -508.08115 -1.5879956 -5.6183916 -1.7627463 2.6171511 -508.08115 0 847700 -508.08115 -508.08115 -4.0703822 -2.697189 -4.7551363 -4.7588213 -508.08115 0 847800 -508.08115 -508.08115 -0.19930545 -0.62178435 -0.64977877 0.67364676 -508.08115 0 847900 -508.08115 -508.08115 -0.010680657 0.065558606 0.27466454 -0.37226512 -508.08115 0 848000 -508.08115 -508.08115 -0.0018455771 -0.0033461587 0.00062238396 -0.0028129565 -508.08115 0 848100 -508.08115 -508.08115 -1.9858056e-06 0.0015807952 0.00037378418 -0.0019605368 -508.08115 0 848200 -508.08115 -508.08115 2.7420676e-06 0.00012264386 -0.00019343475 7.9017091e-05 -508.08115 0 848300 -508.08115 -508.08115 1.7920038e-08 4.0127564e-10 -5.019296e-08 1.035518e-07 -508.08115 0 848400 -508.08115 -508.08115 2.638025e-08 4.8655777e-08 2.5042084e-08 5.4428893e-09 -508.08115 0 848449 -508.08115 -508.08115 -2.6173995e-09 -1.9147047e-09 -3.6068162e-09 -2.3306777e-09 -508.08115 0 Loop time of 1.03729 on 1 procs for 990 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 = -508.079954186 -508.081154997 -508.081154997 Force two-norm initial, final = 0.448636 5.09483e-12 Force max component initial, final = 0.317922 2.846e-12 Final line search alpha, max atom move = 1 2.846e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89786 | 0.89786 | 0.89786 | 0.0 | 86.56 Neigh | 0.021202 | 0.021202 | 0.021202 | 0.0 | 2.04 Comm | 0.029269 | 0.029269 | 0.029269 | 0.0 | 2.82 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.08776 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848449 -508.13931 -508.13931 -105.56416 277.72535 -441.87337 -152.54447 -508.13931 0 848500 -508.13976 -508.13976 22.627356 48.402217 11.018391 8.4614603 -508.13976 0 848600 -508.13978 -508.13978 -0.48093413 0.30288219 -0.20141459 -1.54427 -508.13978 0 848700 -508.13978 -508.13978 0.023183331 -0.86657462 0.44860723 0.48751738 -508.13978 0 848800 -508.13978 -508.13978 -0.022754315 -0.02106318 -0.022051174 -0.025148591 -508.13978 0 848900 -508.13978 -508.13978 8.3352231e-07 2.3219079e-05 -2.8040685e-05 7.3221732e-06 -508.13978 0 849000 -508.13978 -508.13978 -7.979118e-09 1.3976583e-08 -1.4719077e-08 -2.319486e-08 -508.13978 0 849058 -508.13978 -508.13978 -7.9132528e-10 -7.5519276e-10 -1.9791874e-09 3.604043e-10 -508.13978 0 Loop time of 0.645397 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.139314291 -508.13977683 -508.13977683 Force two-norm initial, final = 0.439659 3.04489e-12 Force max component initial, final = 0.348641 1.56173e-12 Final line search alpha, max atom move = 1 1.56173e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54644 | 0.54644 | 0.54644 | 0.0 | 84.67 Neigh | 0.026421 | 0.026421 | 0.026421 | 0.0 | 4.09 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 2.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05316 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849058 -508.19498 -508.19498 57.531219 559.64184 -501.23853 114.19035 -508.19498 0 849100 -508.19515 -508.19515 -4.992359 -2.1954887 -8.2250699 -4.5565186 -508.19515 0 849200 -508.19516 -508.19516 -0.57699517 -0.096272167 -0.88076011 -0.75395322 -508.19516 0 849300 -508.19516 -508.19516 0.00038524292 0.33998436 -0.057125969 -0.28170267 -508.19516 0 849400 -508.19516 -508.19516 0.033797181 0.3206946 0.003380217 -0.22268327 -508.19516 0 849485 -508.19516 -508.19516 -0.10353597 -0.04098019 -0.1562079 -0.11341981 -508.19516 0 Loop time of 0.448635 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.194977436 -508.195158451 -508.195158451 Force two-norm initial, final = 0.600869 0.000159 Force max component initial, final = 0.441517 0.000123275 Final line search alpha, max atom move = 1 0.000123275 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38865 | 0.38865 | 0.38865 | 0.0 | 86.63 Neigh | 0.0084791 | 0.0084791 | 0.0084791 | 0.0 | 1.89 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 2.92 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.03793 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849485 -508.23661 -508.23661 88.756279 636.98487 -537.26614 166.55011 -508.23661 0 849500 -508.23679 -508.23679 -6.1391396 -1.045079 -6.8898097 -10.48253 -508.23679 0 849600 -508.2368 -508.2368 0.096181205 -1.0096435 0.54238809 0.75579908 -508.2368 0 849700 -508.2368 -508.2368 -0.0077520335 0.010856658 -0.010761533 -0.023351226 -508.2368 0 849800 -508.2368 -508.2368 -0.00045945507 -0.010261025 0.0029259541 0.005956706 -508.2368 0 849900 -508.2368 -508.2368 -2.8734121e-06 -9.6718971e-06 -6.5800933e-06 7.6317542e-06 -508.2368 0 849986 -508.2368 -508.2368 -1.3904059e-08 -1.3084041e-08 -1.5536091e-08 -1.3092046e-08 -508.2368 0 Loop time of 0.535261 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.236605835 -508.236801959 -508.236801959 Force two-norm initial, final = 0.671007 2.25207e-11 Force max component initial, final = 0.502555 1.22619e-11 Final line search alpha, max atom move = 1 1.22619e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46506 | 0.46506 | 0.46506 | 0.0 | 86.88 Neigh | 0.0084226 | 0.0084226 | 0.0084226 | 0.0 | 1.57 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 2.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.10 Other | | 0.04621 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849986 -508.25952 -508.25952 38.067615 608.51763 -555.51413 61.199345 -508.25952 0 850000 -508.25969 -508.25969 19.816448 48.123792 -11.811643 23.137195 -508.25969 0 850100 -508.25969 -508.25969 0.66876788 -1.9543887 1.3318971 2.6287952 -508.25969 0 850200 -508.25969 -508.25969 2.3604152 1.1967967 2.8411447 3.0433043 -508.25969 0 850300 -508.25969 -508.25969 0.51423993 -0.65546403 0.69948455 1.4986993 -508.25969 0 850400 -508.2597 -508.2597 0.0085292064 0.39640234 -0.22212628 -0.14868844 -508.2597 0 850500 -508.2597 -508.2597 0.0028825237 0.0036512711 0.0017680377 0.0032282622 -508.2597 0 850600 -508.2597 -508.2597 3.7194284e-07 -1.0195678e-05 8.6727386e-07 1.0444233e-05 -508.2597 0 850700 -508.2597 -508.2597 -7.2896609e-07 3.0211212e-06 -3.6817169e-06 -1.5263025e-06 -508.2597 0 850800 -508.2597 -508.2597 -1.6737672e-10 3.7265205e-08 -2.4810346e-08 -1.2956989e-08 -508.2597 0 850829 -508.2597 -508.2597 -2.8278118e-09 -4.7189619e-09 1.9976268e-09 -5.7621004e-09 -508.2597 0 Loop time of 0.858942 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259518124 -508.259695528 -508.259695528 Force two-norm initial, final = 0.652479 7.43979e-12 Force max component initial, final = 0.480127 4.54637e-12 Final line search alpha, max atom move = 1 4.54637e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7573 | 0.7573 | 0.7573 | 0.0 | 88.17 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.24 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.07482 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850829 -508.26118 -508.26118 -28.087788 551.5089 -558.7433 -77.028961 -508.26118 0 850900 -508.26134 -508.26134 -0.60875934 -0.076154794 -0.39653262 -1.3535906 -508.26134 0 851000 -508.26134 -508.26134 1.0632972 0.82815476 1.9424649 0.41927195 -508.26134 0 851100 -508.26134 -508.26134 0.18103093 0.13331387 0.28674438 0.12303455 -508.26134 0 851200 -508.26135 -508.26135 0.011460592 -0.085255334 0.062819051 0.056818058 -508.26135 0 851300 -508.26135 -508.26135 -0.0016015691 -0.0037126308 -0.0019543748 0.00086229838 -508.26135 0 851400 -508.26135 -508.26135 1.7192181e-06 -9.1584988e-06 8.6493022e-06 5.6668508e-06 -508.26135 0 851500 -508.26135 -508.26135 1.7823074e-06 2.3590841e-06 1.454616e-06 1.5332221e-06 -508.26135 0 851600 -508.26135 -508.26135 -1.4489496e-08 -1.7933932e-08 -2.1677524e-08 -3.8570315e-09 -508.26135 0 851650 -508.26135 -508.26135 -1.7940461e-09 -5.5890905e-09 -1.6508504e-09 1.8578026e-09 -508.26135 0 Loop time of 0.852665 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.261175172 -508.261345022 -508.261345022 Force two-norm initial, final = 0.622815 5.41325e-12 Force max component initial, final = 0.440865 4.40853e-12 Final line search alpha, max atom move = 1 4.40853e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7395 | 0.7395 | 0.7395 | 0.0 | 86.73 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 1.76 Comm | 0.023987 | 0.023987 | 0.023987 | 0.0 | 2.81 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07325 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 851650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851650 -508.23966 -508.23966 -55.043854 501.85015 -550.07433 -116.90739 -508.23966 0 851700 -508.2398 -508.2398 1.1540449 -9.9169342 8.7662237 4.6128453 -508.2398 0 851800 -508.2398 -508.2398 -0.065279536 0.3096824 0.11143415 -0.61695516 -508.2398 0 851900 -508.2398 -508.2398 0.066217747 0.069377272 0.04955247 0.0797235 -508.2398 0 852000 -508.2398 -508.2398 0.00012185143 9.5371984e-05 0.00013201361 0.00013816869 -508.2398 0 852100 -508.2398 -508.2398 -7.104251e-08 1.0188411e-06 4.4853016e-07 -1.6804988e-06 -508.2398 0 852200 -508.2398 -508.2398 -8.2986327e-09 -1.5648311e-08 -9.1542666e-09 -9.3320816e-11 -508.2398 0 852238 -508.2398 -508.2398 2.3384912e-10 9.7640629e-09 1.0136091e-09 -1.0076125e-08 -508.2398 0 Loop time of 0.610901 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.239658004 -508.239800622 -508.239800622 Force two-norm initial, final = 0.595005 1.20973e-11 Force max component initial, final = 0.434011 7.95016e-12 Final line search alpha, max atom move = 1 7.95016e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5343 | 0.5343 | 0.5343 | 0.0 | 87.46 Neigh | 0.0055974 | 0.0055974 | 0.0055974 | 0.0 | 0.92 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.78 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.10 Other | | 0.0533 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852238 -508.19302 -508.19302 -40.042538 422.38849 -532.04031 -10.475794 -508.19302 0 852300 -508.19325 -508.19325 0.10458353 0.13477301 0.17063899 0.0083385884 -508.19325 0 852400 -508.19325 -508.19325 0.069004938 0.0017883183 -0.11157048 0.31679698 -508.19325 0 852500 -508.19325 -508.19325 0.027125637 -0.051171086 -0.39669795 0.52924595 -508.19325 0 852600 -508.19325 -508.19325 -0.55322021 -0.30871251 -0.86049209 -0.49045603 -508.19325 0 852673 -508.19325 -508.19325 -0.0012491566 0.012760504 -0.027011326 0.010503352 -508.19325 0 Loop time of 0.427301 on 1 procs for 435 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 = -508.19301586 -508.193249237 -508.193249237 Force two-norm initial, final = 0.540026 2.57289e-05 Force max component initial, final = 0.419763 2.13162e-05 Final line search alpha, max atom move = 1 2.13162e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37635 | 0.37635 | 0.37635 | 0.0 | 88.08 Neigh | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.49 Comm | 0.011774 | 0.011774 | 0.011774 | 0.0 | 2.76 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03661 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852673 -508.12046 -508.12046 -13.29535 267.03465 -499.11816 192.19746 -508.12046 0 852700 -508.12105 -508.12105 5.2076349 5.4687159 4.8388344 5.3153546 -508.12105 0 852800 -508.12107 -508.12107 0.98187311 1.7693386 1.0508451 0.12543557 -508.12107 0 852900 -508.12107 -508.12107 -0.14186203 -0.39291439 0.24133829 -0.27400998 -508.12107 0 853000 -508.12107 -508.12107 -0.0033279745 0.023909812 -0.0047374604 -0.029156275 -508.12107 0 853100 -508.12107 -508.12107 5.9236324e-05 -0.0010002211 -0.00092857348 0.0021065035 -508.12107 0 853124 -508.12107 -508.12107 0.00060288449 0.00068901035 0.00055387071 0.00056577241 -508.12107 0 Loop time of 0.450389 on 1 procs for 451 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 = -508.120461477 -508.121071908 -508.121071908 Force two-norm initial, final = 0.48648 8.39809e-07 Force max component initial, final = 0.393784 5.43536e-07 Final line search alpha, max atom move = 1 5.43536e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38239 | 0.38239 | 0.38239 | 0.0 | 84.90 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 3.85 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.10 Other | | 0.03673 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853124 -508.02321 -508.02321 17.839361 61.815685 -439.74781 431.45021 -508.02321 0 853200 -508.02449 -508.02449 3.0418373 2.9913916 2.8126017 3.3215186 -508.02449 0 853300 -508.02451 -508.02451 1.8155517 2.744058 1.575558 1.127039 -508.02451 0 853400 -508.02451 -508.02451 0.72978109 1.1298338 1.6906812 -0.6311717 -508.02451 0 853500 -508.02451 -508.02451 -0.21514226 0.36177735 -0.038355126 -0.96884899 -508.02451 0 853600 -508.02451 -508.02451 0.0077756731 0.0099024264 -0.0016094081 0.015034001 -508.02451 0 853700 -508.02451 -508.02451 0.00053202057 0.00044012066 0.00085147908 0.00030446197 -508.02451 0 853800 -508.02451 -508.02451 9.7199477e-07 4.6769582e-06 -5.829176e-07 -1.1780563e-06 -508.02451 0 853900 -508.02451 -508.02451 -5.5928697e-09 -2.426551e-08 -1.3296546e-08 2.0783447e-08 -508.02451 0 854000 -508.02451 -508.02451 -1.090572e-09 -7.547513e-12 -6.264238e-10 -2.6377448e-09 -508.02451 0 854100 -508.02451 -508.02451 -9.0582597e-10 -1.370326e-09 -9.9044785e-10 -3.5670408e-10 -508.02451 0 854137 -508.02451 -508.02451 -5.287756e-09 -6.9823361e-09 -5.4929274e-09 -3.3880045e-09 -508.02451 0 Loop time of 1.015 on 1 procs for 1013 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.023206251 -508.024509806 -508.024509806 Force two-norm initial, final = 0.517053 7.63614e-12 Force max component initial, final = 0.346953 5.50914e-12 Final line search alpha, max atom move = 1 5.50914e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88002 | 0.88002 | 0.88002 | 0.0 | 86.70 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 1.74 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 2.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.09 Other | | 0.08718 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854137 -507.90517 -507.90517 80.301025 -113.84151 -344.08626 698.83084 -507.90517 0 854200 -507.90763 -507.90763 17.393886 82.015793 -52.418104 22.583969 -507.90763 0 854300 -507.90769 -507.90769 -0.93850198 0.61745192 -1.288343 -2.1446149 -507.90769 0 854400 -507.90769 -507.90769 -0.41434683 0.27481098 -0.68901038 -0.82884108 -507.90769 0 854500 -507.90769 -507.90769 -0.023422667 0.052507405 -0.17914097 0.056365569 -507.90769 0 854600 -507.90769 -507.90769 -0.00054919568 -0.00059719379 -0.00040327993 -0.00064711334 -507.90769 0 854700 -507.90769 -507.90769 4.2161513e-07 1.7046878e-06 -3.9119383e-07 -4.8648584e-08 -507.90769 0 854800 -507.90769 -507.90769 -1.1971923e-08 -9.5897007e-09 -1.7187205e-08 -9.1388631e-09 -507.90769 0 854900 -507.90769 -507.90769 -1.130628e-08 6.6291335e-12 -1.830492e-08 -1.5620549e-08 -507.90769 0 854914 -507.90769 -507.90769 2.5112711e-09 1.4336717e-09 1.2968042e-09 4.8033372e-09 -507.90769 0 Loop time of 0.803012 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.905166482 -507.907694649 -507.907694649 Force two-norm initial, final = 0.660201 4.47757e-12 Force max component initial, final = 0.551407 3.78943e-12 Final line search alpha, max atom move = 1 3.78943e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68738 | 0.68738 | 0.68738 | 0.0 | 85.60 Neigh | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.74 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 2.90 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.0694 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854914 -507.77452 -507.77452 162.82561 -215.43946 -244.15393 948.07022 -507.77452 0 855000 -507.77872 -507.77872 -5.5465032 -23.302398 -4.2887372 10.951626 -507.77872 0 855100 -507.77873 -507.77873 -3.7699603 -2.5545778 -7.3982708 -1.3570322 -507.77873 0 855200 -507.77874 -507.77874 -0.091653174 -0.12718064 -0.10378843 -0.043990452 -507.77874 0 855300 -507.77874 -507.77874 -0.0014526686 -0.0074482055 -0.0057880111 0.0088782108 -507.77874 0 855393 -507.77874 -507.77874 9.5342049e-06 4.9048905e-05 1.3436606e-05 -3.3882896e-05 -507.77874 0 Loop time of 0.520944 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.774519103 -507.778735184 -507.778735184 Force two-norm initial, final = 0.838458 2.43676e-07 Force max component initial, final = 0.748186 4.88696e-08 Final line search alpha, max atom move = 1 4.88696e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42957 | 0.42957 | 0.42957 | 0.0 | 82.46 Neigh | 0.030871 | 0.030871 | 0.030871 | 0.0 | 5.93 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 3.05 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04396 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855393 -507.64145 -507.64145 213.24487 -300.24256 -176.61685 1116.594 -507.64145 0 855400 -507.64561 -507.64561 157.94728 101.25976 88.589165 283.99291 -507.64561 0 855500 -507.64749 -507.64749 -18.678475 -21.522608 -12.580113 -21.932704 -507.64749 0 855600 -507.64749 -507.64749 2.3132193 3.5378591 0.33291404 3.0688847 -507.64749 0 855700 -507.64749 -507.64749 0.83492589 0.35572346 1.1311171 1.0179371 -507.64749 0 855800 -507.64749 -507.64749 -0.0027450111 0.16974623 -0.39872482 0.22074356 -507.64749 0 855900 -507.64749 -507.64749 0.0043563977 0.015409985 0.0012344275 -0.0035752191 -507.64749 0 856000 -507.64749 -507.64749 -6.4069353e-05 0.00011442899 1.0879114e-05 -0.00031751617 -507.64749 0 856100 -507.64749 -507.64749 -4.9174284e-08 -4.9298998e-07 -6.0159192e-07 9.4705905e-07 -507.64749 0 856200 -507.64749 -507.64749 -8.3915616e-09 -9.2267876e-09 -1.4519813e-08 -1.4280844e-09 -507.64749 0 856224 -507.64749 -507.64749 2.1405682e-09 -2.4372841e-09 -2.1313285e-09 1.0990317e-08 -507.64749 0 Loop time of 0.866411 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.64144541 -507.647492228 -507.647492228 Force two-norm initial, final = 0.977514 9.66942e-12 Force max component initial, final = 0.881414 8.67458e-12 Final line search alpha, max atom move = 1 8.67458e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74093 | 0.74093 | 0.74093 | 0.0 | 85.52 Neigh | 0.023246 | 0.023246 | 0.023246 | 0.0 | 2.68 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 2.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.07579 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856224 -507.51694 -507.51694 214.13686 -388.37993 -126.58698 1157.3775 -507.51694 0 856300 -507.52362 -507.52362 61.191806 28.216184 52.439062 102.92017 -507.52362 0 856400 -507.52375 -507.52375 -6.3596012 -18.833964 -6.0351583 5.7903192 -507.52375 0 856500 -507.52375 -507.52375 -1.0954904 -1.4054687 -2.2334924 0.35248977 -507.52375 0 856600 -507.52375 -507.52375 -0.20635909 -0.21489444 -0.22524474 -0.17893809 -507.52375 0 856700 -507.52375 -507.52375 0.0032635478 0.05128224 -0.038926436 -0.0025651612 -507.52375 0 856800 -507.52375 -507.52375 0.0011563622 0.0020204934 0.0033392837 -0.0018906904 -507.52375 0 856900 -507.52375 -507.52375 0.00056388984 0.00053689788 0.00048408195 0.0006706897 -507.52375 0 857000 -507.52375 -507.52375 8.8055153e-07 4.0089944e-07 1.4613316e-06 7.7942354e-07 -507.52375 0 857100 -507.52375 -507.52375 -1.0579385e-08 -1.060386e-08 9.0721856e-10 -2.2041512e-08 -507.52375 0 857112 -507.52375 -507.52375 -2.8546797e-09 -2.3127026e-09 -3.5525554e-09 -2.6987811e-09 -507.52375 0 Loop time of 0.905233 on 1 procs for 888 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 = -507.516944647 -507.523754643 -507.523754643 Force two-norm initial, final = 1.02688 5.86716e-12 Force max component initial, final = 0.913957 2.80633e-12 Final line search alpha, max atom move = 1 2.80633e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75304 | 0.75304 | 0.75304 | 0.0 | 83.19 Neigh | 0.045976 | 0.045976 | 0.045976 | 0.0 | 5.08 Comm | 0.027835 | 0.027835 | 0.027835 | 0.0 | 3.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.0773 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 98 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 : 857112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857112 -507.51197 -507.51197 -33.628932 13.510107 -163.08527 48.688367 -507.51197 0 857200 -507.51199 -507.51199 0.47407497 0.41088469 0.70075557 0.31058465 -507.51199 0 857300 -507.51199 -507.51199 0.0034507251 0.037225461 -0.28144428 0.254571 -507.51199 0 857400 -507.51199 -507.51199 0.063068408 0.38957689 0.25698621 -0.45735788 -507.51199 0 857500 -507.51199 -507.51199 -0.00092067802 0.023463376 -0.034789936 0.0085645266 -507.51199 0 857600 -507.51199 -507.51199 -6.4034508e-06 2.1509855e-05 -2.2147316e-05 -1.8572892e-05 -507.51199 0 857700 -507.51199 -507.51199 -2.0645484e-07 -1.9887452e-07 -4.8221742e-07 6.1727422e-08 -507.51199 0 857800 -507.51199 -507.51199 -1.8770743e-08 -9.3741355e-09 -1.0084446e-08 -3.6853647e-08 -507.51199 0 857875 -507.51199 -507.51199 3.8206543e-10 1.873942e-11 3.4791939e-09 -2.3517371e-09 -507.51199 0 Loop time of 0.742453 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.511966728 -507.511986427 -507.511986427 Force two-norm initial, final = 0.135935 4.52946e-12 Force max component initial, final = 0.128841 2.7488e-12 Final line search alpha, max atom move = 1 2.7488e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64936 | 0.64936 | 0.64936 | 0.0 | 87.46 Neigh | 0.0043049 | 0.0043049 | 0.0043049 | 0.0 | 0.58 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.85 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.06669 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857875 -507.39163 -507.39163 95.703891 -541.35921 -137.56635 966.03724 -507.39163 0 857900 -507.39637 -507.39637 -16.865913 -17.367476 -26.278218 -6.9520438 -507.39637 0 858000 -507.39688 -507.39688 -0.61385342 -5.0531452 4.4196369 -1.208052 -507.39688 0 858100 -507.39688 -507.39688 0.32288689 0.30279526 0.37778876 0.28807664 -507.39688 0 858200 -507.39688 -507.39688 0.0052575985 0.0051335576 0.0027836683 0.0078555695 -507.39688 0 858300 -507.39688 -507.39688 8.6446147e-06 8.8626991e-06 8.8439474e-06 8.2271975e-06 -507.39688 0 858397 -507.39688 -507.39688 -1.0786211e-08 -1.580319e-08 -6.6941252e-09 -9.8613173e-09 -507.39688 0 Loop time of 0.545677 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 = energy tolerance Energy initial, next-to-last, final = -507.391632239 -507.396879385 -507.396879385 Force two-norm initial, final = 0.932245 2.49736e-11 Force max component initial, final = 0.763191 1.24918e-11 Final line search alpha, max atom move = 1 1.24918e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45055 | 0.45055 | 0.45055 | 0.0 | 82.57 Neigh | 0.031466 | 0.031466 | 0.031466 | 0.0 | 5.77 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.04617 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858397 -507.28891 -507.28891 6.6237672 -626.0226 -120.84778 766.74167 -507.28891 0 858400 -507.29102 -507.29102 1255.5452 1750.1582 645.60928 1370.8683 -507.29102 0 858500 -507.29261 -507.29261 2.9087632 10.698346 -2.1928605 0.22080461 -507.29261 0 858600 -507.29263 -507.29263 0.75198374 2.4626767 -1.3735322 1.1668066 -507.29263 0 858700 -507.29263 -507.29263 0.84260256 4.2164495 -0.10604126 -1.5826006 -507.29263 0 858800 -507.29263 -507.29263 0.0019849359 0.0015705903 -0.0026915556 0.007075773 -507.29263 0 858900 -507.29263 -507.29263 2.7530397e-05 0.00023610826 -0.00072731831 0.00057380124 -507.29263 0 859000 -507.29263 -507.29263 1.9387941e-07 -9.620679e-07 7.7464258e-06 -6.2027196e-06 -507.29263 0 859100 -507.29263 -507.29263 2.824872e-09 6.7329629e-09 -1.0564177e-08 1.230583e-08 -507.29263 0 859200 -507.29263 -507.29263 -7.4503845e-10 -1.0278203e-08 1.5117536e-08 -7.0744485e-09 -507.29263 0 859228 -507.29263 -507.29263 -5.5091646e-09 -4.8301224e-09 4.1040566e-09 -1.5801428e-08 -507.29263 0 Loop time of 0.871908 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.288910928 -507.292626238 -507.292626238 Force two-norm initial, final = 0.829545 1.44271e-11 Force max component initial, final = 0.605965 1.24874e-11 Final line search alpha, max atom move = 1 1.24874e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72572 | 0.72572 | 0.72572 | 0.0 | 83.23 Neigh | 0.043933 | 0.043933 | 0.043933 | 0.0 | 5.04 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 3.05 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.0746 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 96 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 : 859228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859228 -507.19857 -507.19857 -56.819079 -648.69693 -108.27669 586.51638 -507.19857 0 859300 -507.20102 -507.20102 -10.708833 -42.58348 -3.5951635 14.052144 -507.20102 0 859400 -507.20105 -507.20105 0.16288063 -0.12522681 -0.29818996 0.91205865 -507.20105 0 859500 -507.20105 -507.20105 -0.22595484 -0.16971126 -0.86061448 0.35246121 -507.20105 0 859600 -507.20105 -507.20105 -0.079876568 -0.76663693 0.35257782 0.17442941 -507.20105 0 859700 -507.20105 -507.20105 -0.024539952 0.092988909 -0.059763785 -0.10684498 -507.20105 0 859800 -507.20105 -507.20105 -0.01170437 -0.054369693 0.00029384955 0.018962735 -507.20105 0 859900 -507.20105 -507.20105 -0.0022149602 0.013612346 -0.0073610013 -0.012896225 -507.20105 0 860000 -507.20105 -507.20105 -5.7004377e-08 -1.294105e-08 -1.6124798e-08 -1.4194728e-07 -507.20105 0 860100 -507.20105 -507.20105 1.1996822e-08 1.367915e-08 4.6681867e-09 1.7643128e-08 -507.20105 0 860200 -507.20105 -507.20105 2.6228669e-09 4.4220863e-09 5.2793453e-09 -1.8328309e-09 -507.20105 0 860230 -507.20105 -507.20105 -1.6752325e-09 -1.6912063e-09 1.6858193e-09 -5.0203106e-09 -507.20105 0 Loop time of 0.977873 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.198567562 -507.201051381 -507.201051381 Force two-norm initial, final = 0.728931 4.82217e-12 Force max component initial, final = 0.512824 3.96855e-12 Final line search alpha, max atom move = 1 3.96855e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83653 | 0.83653 | 0.83653 | 0.0 | 85.55 Neigh | 0.027184 | 0.027184 | 0.027184 | 0.0 | 2.78 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 2.96 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.11 Other | | 0.08397 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860230 -507.12284 -507.12284 -83.837702 -589.14237 -100.47654 438.1058 -507.12284 0 860300 -507.12439 -507.12439 -6.3939911 -3.6982083 -17.293748 1.8099833 -507.12439 0 860400 -507.12441 -507.12441 0.6072353 -0.98548684 1.7645614 1.0426313 -507.12441 0 860500 -507.12441 -507.12441 0.64553839 -1.6517475 3.4412729 0.14708984 -507.12441 0 860600 -507.12441 -507.12441 -0.045503754 -0.0015891646 -0.068098933 -0.066823165 -507.12441 0 860700 -507.12441 -507.12441 8.68164e-07 0.0035911174 -0.0022559043 -0.0013326087 -507.12441 0 860800 -507.12441 -507.12441 0.0010434391 0.0012530424 0.00091075103 0.00096652393 -507.12441 0 860900 -507.12441 -507.12441 -7.3098477e-07 0.00012193888 5.0044987e-05 -0.00017417682 -507.12441 0 861000 -507.12441 -507.12441 -1.0700634e-08 -6.8885275e-08 7.8207901e-08 -4.1424528e-08 -507.12441 0 861084 -507.12441 -507.12441 -2.922647e-09 1.5906177e-08 -1.9014988e-08 -5.65913e-09 -507.12441 0 Loop time of 0.903223 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.122838834 -507.124406727 -507.124406727 Force two-norm initial, final = 0.610806 2.02117e-11 Force max component initial, final = 0.465849 1.50365e-11 Final line search alpha, max atom move = 1 1.50365e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76698 | 0.76698 | 0.76698 | 0.0 | 84.92 Neigh | 0.02887 | 0.02887 | 0.02887 | 0.0 | 3.20 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.07974 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861084 -507.06386 -507.06386 -74.253045 -447.67515 -97.633032 322.54905 -507.06386 0 861100 -507.06468 -507.06468 27.9532 9.7029522 -56.691221 130.84787 -507.06468 0 861200 -507.06478 -507.06478 0.84293273 -1.0253509 -0.20528413 3.7594332 -507.06478 0 861300 -507.06478 -507.06478 -0.69910797 0.24187989 -1.1307245 -1.2084793 -507.06478 0 861400 -507.06478 -507.06478 0.91474612 1.3344518 1.4382992 -0.028512603 -507.06478 0 861500 -507.06478 -507.06478 -0.01992076 -0.027683636 -0.012272046 -0.019806597 -507.06478 0 861600 -507.06478 -507.06478 -0.0023961297 -0.0067295319 0.0028220535 -0.0032809109 -507.06478 0 861700 -507.06478 -507.06478 -0.00011682808 0.00012478174 0.00035951884 -0.00083478481 -507.06478 0 861800 -507.06478 -507.06478 3.4123431e-06 -0.00034015426 0.00027569254 7.4698754e-05 -507.06478 0 861900 -507.06478 -507.06478 -9.3224799e-10 -7.2330958e-08 -4.4425645e-08 1.1395986e-07 -507.06478 0 862000 -507.06478 -507.06478 2.4162061e-08 1.914541e-08 1.6610134e-08 3.6730639e-08 -507.06478 0 862100 -507.06478 -507.06478 -3.2752098e-10 -1.4686389e-09 9.8463988e-10 -4.9856391e-10 -507.06478 0 862107 -507.06478 -507.06478 -5.2675267e-09 -2.3247126e-09 -1.0429411e-08 -3.0484565e-09 -507.06478 0 Loop time of 1.04075 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.063864578 -507.06478342 -507.06478342 Force two-norm initial, final = 0.462758 8.85305e-12 Force max component initial, final = 0.354048 8.24865e-12 Final line search alpha, max atom move = 1 8.24865e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89584 | 0.89584 | 0.89584 | 0.0 | 86.08 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 2.18 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 2.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.10 Other | | 0.09088 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862107 -507.0231 -507.0231 -36.78229 -254.70961 -88.654306 233.01705 -507.0231 0 862200 -507.02356 -507.02356 -17.482151 -30.530277 -3.3120936 -18.604083 -507.02356 0 862300 -507.02358 -507.02358 -0.62866433 -1.1356934 -1.0903686 0.34006903 -507.02358 0 862400 -507.02358 -507.02358 1.1442208 1.9988235 0.91470497 0.51913401 -507.02358 0 862472 -507.02358 -507.02358 -0.041038483 -0.077092699 -0.18157031 0.13554756 -507.02358 0 Loop time of 0.403321 on 1 procs for 365 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 = -507.023098855 -507.023577401 -507.023577401 Force two-norm initial, final = 0.297907 0.000202699 Force max component initial, final = 0.201466 0.000143626 Final line search alpha, max atom move = 1 0.000143626 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31625 | 0.31625 | 0.31625 | 0.0 | 78.41 Neigh | 0.042198 | 0.042198 | 0.042198 | 0.0 | 10.46 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 3.23 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.09 Other | | 0.0314 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862472 -507.00075 -507.00075 -3.3187462 -87.192575 -68.169778 145.40611 -507.00075 0 862500 -507.00092 -507.00092 -9.9846726 -18.979829 -18.60022 7.6260315 -507.00092 0 862600 -507.00093 -507.00093 -0.12445277 -0.18621624 -0.22429159 0.037149534 -507.00093 0 862700 -507.00093 -507.00093 -0.088131175 0.16038826 -0.13224552 -0.29253626 -507.00093 0 862800 -507.00093 -507.00093 -0.0025928373 -0.0052028867 -0.0013975211 -0.0011781042 -507.00093 0 862900 -507.00093 -507.00093 -1.8587673e-06 2.8672344e-05 -1.5933845e-05 -1.83148e-05 -507.00093 0 862982 -507.00093 -507.00093 -2.9706867e-08 9.1258703e-08 2.6022121e-07 -4.4060052e-07 -507.00093 0 Loop time of 0.523246 on 1 procs for 510 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 = -507.000749988 -507.000926354 -507.000926354 Force two-norm initial, final = 0.155737 4.1322e-10 Force max component initial, final = 0.115024 3.4854e-10 Final line search alpha, max atom move = 1 3.4854e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4568 | 0.4568 | 0.4568 | 0.0 | 87.30 Neigh | 0.0047991 | 0.0047991 | 0.0047991 | 0.0 | 0.92 Comm | 0.014704 | 0.014704 | 0.014704 | 0.0 | 2.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04629 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862982 -506.99544 -506.99544 0.27506897 14.014805 -51.386736 38.197137 -506.99544 0 863000 -506.99546 -506.99546 -0.15494451 -0.87352774 -9.4312613 9.8399555 -506.99546 0 863100 -506.99546 -506.99546 -0.24928416 0.012146465 -0.26281376 -0.49718519 -506.99546 0 863200 -506.99546 -506.99546 0.053439234 0.082889524 0.054332744 0.023095435 -506.99546 0 863300 -506.99546 -506.99546 -0.00094563249 0.0018234681 -0.0056401763 0.0009798108 -506.99546 0 863400 -506.99546 -506.99546 9.9530479e-06 6.6426849e-06 1.6751135e-05 6.4653235e-06 -506.99546 0 863487 -506.99546 -506.99546 -1.770611e-07 -1.7649245e-07 -1.6546108e-07 -1.8922977e-07 -506.99546 0 Loop time of 0.503522 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 = -506.995441811 -506.995457108 -506.995457108 Force two-norm initial, final = 0.0546941 2.43894e-10 Force max component initial, final = 0.0406529 1.49703e-10 Final line search alpha, max atom move = 1 1.49703e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44143 | 0.44143 | 0.44143 | 0.0 | 87.67 Neigh | 0.003603 | 0.003603 | 0.003603 | 0.0 | 0.72 Comm | 0.014283 | 0.014283 | 0.014283 | 0.0 | 2.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.04358 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863487 -507.00677 -507.00677 0.097148958 115.69493 -37.730851 -77.672637 -507.00677 0 863500 -507.00682 -507.00682 1.3688659 -0.94332041 -5.8421882 10.892106 -507.00682 0 863600 -507.00683 -507.00683 -0.37680176 -0.38276761 -0.098250651 -0.64938703 -507.00683 0 863700 -507.00683 -507.00683 -0.056445166 -0.0035760345 0.019891346 -0.18565081 -507.00683 0 863800 -507.00683 -507.00683 0.18346372 0.26609636 0.30599722 -0.021702424 -507.00683 0 863900 -507.00683 -507.00683 -0.0077867737 -0.0064646302 -0.0072063203 -0.0096893706 -507.00683 0 864000 -507.00683 -507.00683 -1.0094692e-05 -0.0001187655 5.1173876e-05 3.7307546e-05 -507.00683 0 864100 -507.00683 -507.00683 -7.1455249e-08 1.0947652e-07 4.3165202e-07 -7.5549429e-07 -507.00683 0 864200 -507.00683 -507.00683 -1.6524505e-08 1.7663045e-09 -1.8466183e-08 -3.2873636e-08 -507.00683 0 864252 -507.00683 -507.00683 -1.7185684e-09 -2.2060285e-12 -4.8286251e-10 -4.6706365e-09 -507.00683 0 Loop time of 0.732406 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.006774829 -507.006828406 -507.006828406 Force two-norm initial, final = 0.118288 6.51042e-12 Force max component initial, final = 0.0915301 3.69508e-12 Final line search alpha, max atom move = 1 3.69508e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64056 | 0.64056 | 0.64056 | 0.0 | 87.46 Neigh | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 1.09 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 2.84 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.06215 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 864252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864252 -507.03701 -507.03701 -4.0921672 209.21188 -12.608296 -208.88009 -507.03701 0 864300 -507.03731 -507.03731 -1.60046 -0.057513134 -1.028519 -3.7153479 -507.03731 0 864400 -507.03732 -507.03732 -0.73555263 -0.62738338 -0.48454292 -1.0947316 -507.03732 0 864500 -507.03732 -507.03732 0.0010677077 -0.0019374979 0.014841609 -0.0097009876 -507.03732 0 864600 -507.03732 -507.03732 0.023307314 0.040952924 0.024048957 0.0049200611 -507.03732 0 864700 -507.03732 -507.03732 -4.027661e-05 -4.6566287e-05 -4.1889472e-05 -3.237407e-05 -507.03732 0 864800 -507.03732 -507.03732 -8.3021159e-10 -8.9028282e-09 2.5777853e-09 3.8344082e-09 -507.03732 0 864864 -507.03732 -507.03732 -1.7445169e-09 -1.5370811e-09 -1.2452496e-09 -2.4512199e-09 -507.03732 0 Loop time of 0.620712 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.037011882 -507.037319436 -507.037319436 Force two-norm initial, final = 0.245024 3.81818e-12 Force max component initial, final = 0.165507 1.93914e-12 Final line search alpha, max atom move = 1 1.93914e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54024 | 0.54024 | 0.54024 | 0.0 | 87.04 Neigh | 0.0080421 | 0.0080421 | 0.0080421 | 0.0 | 1.30 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 2.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.10 Other | | 0.05401 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864864 -507.08814 -507.08814 13.227904 359.58054 14.311888 -334.20872 -507.08814 0 864900 -507.08883 -507.08883 -1.2700959 8.957522 7.8353532 -20.603163 -507.08883 0 865000 -507.08887 -507.08887 -0.11790845 -0.034704039 -0.0042592174 -0.31476209 -507.08887 0 865100 -507.08888 -507.08888 0.0048415873 0.014158225 0.00035280399 1.3732729e-05 -507.08888 0 865114 -507.08888 -507.08888 0.021718061 0.072727933 -0.013914435 0.0063406853 -507.08888 0 Loop time of 0.269885 on 1 procs for 250 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 = -507.088144831 -507.088875208 -507.088875208 Force two-norm initial, final = 0.403942 5.89884e-05 Force max component initial, final = 0.284431 5.75143e-05 Final line search alpha, max atom move = 1 5.75143e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22206 | 0.22206 | 0.22206 | 0.0 | 82.28 Neigh | 0.01701 | 0.01701 | 0.01701 | 0.0 | 6.30 Comm | 0.008208 | 0.008208 | 0.008208 | 0.0 | 3.04 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.09 Other | | 0.02228 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865114 -507.16019 -507.16019 24.337098 506.2469 28.942355 -462.17796 -507.16019 0 865200 -507.1615 -507.1615 -6.0618447 13.211026 -9.8520868 -21.544473 -507.1615 0 865300 -507.16151 -507.16151 -2.4805121 -1.5566473 -3.4520241 -2.4328649 -507.16151 0 865400 -507.16151 -507.16151 -0.093341551 -0.68818375 -0.09996703 0.50812613 -507.16151 0 865500 -507.16151 -507.16151 -0.012468436 0.4656059 -0.012760498 -0.49025071 -507.16151 0 865600 -507.16151 -507.16151 0.0013798044 0.0022439673 0.00034899761 0.0015464482 -507.16151 0 865700 -507.16151 -507.16151 -1.3003035e-06 -2.5326699e-06 -4.3896533e-07 -9.2927517e-07 -507.16151 0 865800 -507.16151 -507.16151 2.1083125e-07 2.4800782e-07 1.7734133e-07 2.0714461e-07 -507.16151 0 865872 -507.16151 -507.16151 3.8878449e-09 -2.5893395e-09 6.1837855e-11 1.4191036e-08 -507.16151 0 Loop time of 0.770921 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.160190874 -507.161514843 -507.161514843 Force two-norm initial, final = 0.562627 1.21005e-11 Force max component initial, final = 0.400383 1.12238e-11 Final line search alpha, max atom move = 1 1.12238e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65077 | 0.65077 | 0.65077 | 0.0 | 84.41 Neigh | 0.033024 | 0.033024 | 0.033024 | 0.0 | 4.28 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.95 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.06349 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 72 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 : 865872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865872 -507.25179 -507.25179 18.289292 606.82117 40.817655 -592.77095 -507.25179 0 865900 -507.25372 -507.25372 92.483273 180.42604 -51.113483 148.13726 -507.25372 0 866000 -507.25389 -507.25389 -25.853727 -28.420488 -26.267559 -22.873134 -507.25389 0 866100 -507.25389 -507.25389 0.99796252 1.5310252 0.71029723 0.75256514 -507.25389 0 866200 -507.25389 -507.25389 -0.020195842 -0.49345941 0.1983305 0.23454139 -507.25389 0 866300 -507.25389 -507.25389 0.0062681728 0.035969768 0.021435912 -0.038601162 -507.25389 0 866400 -507.25389 -507.25389 0.0058546774 0.014005344 0.0079426952 -0.0043840069 -507.25389 0 866500 -507.25389 -507.25389 0.00015177326 7.8581923e-05 0.00046961023 -9.2872374e-05 -507.25389 0 866600 -507.25389 -507.25389 -3.6868599e-05 -4.7837104e-05 -0.00011189733 4.9128638e-05 -507.25389 0 866700 -507.25389 -507.25389 -1.5770351e-09 -9.4901561e-09 3.4731231e-08 -2.9972181e-08 -507.25389 0 866800 -507.25389 -507.25389 -2.7588143e-09 -4.1938425e-09 -5.799752e-10 -3.5026251e-09 -507.25389 0 866802 -507.25389 -507.25389 5.0787274e-09 3.4271198e-09 5.6959102e-09 6.1131521e-09 -507.25389 0 Loop time of 0.959904 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.251794945 -507.253891266 -507.253891266 Force two-norm initial, final = 0.697256 7.30377e-12 Force max component initial, final = 0.479834 4.83411e-12 Final line search alpha, max atom move = 1 4.83411e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81594 | 0.81594 | 0.81594 | 0.0 | 85.00 Neigh | 0.035817 | 0.035817 | 0.035817 | 0.0 | 3.73 Comm | 0.027711 | 0.027711 | 0.027711 | 0.0 | 2.89 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.10 Other | | 0.07933 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 73 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 : 866802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866802 -507.36083 -507.36083 -15.712722 641.69917 53.980999 -742.81834 -507.36083 0 866900 -507.36394 -507.36394 2.6437055 -0.22846044 7.5505316 0.6090452 -507.36394 0 867000 -507.36395 -507.36395 -0.71850474 -0.6334694 -3.3247631 1.8027183 -507.36395 0 867100 -507.36395 -507.36395 0.87534735 0.11245259 1.7585561 0.75503334 -507.36395 0 867200 -507.36395 -507.36395 -0.019438778 0.007740484 -0.039582095 -0.026474722 -507.36395 0 867277 -507.36395 -507.36395 3.9597662e-05 0.00082244893 0.0003539097 -0.0010575656 -507.36395 0 Loop time of 0.556162 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 = -507.360825965 -507.363945772 -507.363945772 Force two-norm initial, final = 0.809998 1.13833e-06 Force max component initial, final = 0.587242 8.36121e-07 Final line search alpha, max atom move = 1 8.36121e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46222 | 0.46222 | 0.46222 | 0.0 | 83.11 Neigh | 0.03027 | 0.03027 | 0.03027 | 0.0 | 5.44 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.96 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.04662 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867277 -507.48522 -507.48522 -94.725838 602.2866 65.823725 -952.28784 -507.48522 0 867300 -507.48926 -507.48926 -69.529476 -147.13393 152.80896 -214.26346 -507.48926 0 867400 -507.48983 -507.48983 4.5632403 16.76899 4.2333025 -7.3125713 -507.48983 0 867500 -507.48984 -507.48984 -1.3828909 1.1517799 -1.4468636 -3.8535891 -507.48984 0 867600 -507.48984 -507.48984 -0.04671944 -0.072703514 -0.028437622 -0.039017184 -507.48984 0 867700 -507.48984 -507.48984 5.1261563e-06 4.2773812e-06 6.1412445e-06 4.959843e-06 -507.48984 0 867800 -507.48984 -507.48984 -6.7751713e-08 4.360756e-07 -7.8689373e-07 1.4756299e-07 -507.48984 0 867871 -507.48984 -507.48984 -3.5911061e-09 -4.9856484e-09 -2.8532233e-09 -2.9344465e-09 -507.48984 0 Loop time of 0.640699 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.485220491 -507.489842054 -507.489842054 Force two-norm initial, final = 0.932621 6.20102e-12 Force max component initial, final = 0.752643 3.93839e-12 Final line search alpha, max atom move = 1 3.93839e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5282 | 0.5282 | 0.5282 | 0.0 | 82.44 Neigh | 0.040571 | 0.040571 | 0.040571 | 0.0 | 6.33 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 3.00 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05204 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867871 -507.62418 -507.62418 -203.17174 512.43547 74.761561 -1196.7123 -507.62418 0 867900 -507.63007 -507.63007 19.115661 11.479818 17.385823 28.481341 -507.63007 0 868000 -507.63065 -507.63065 13.724262 22.02054 -0.9031076 20.055355 -507.63065 0 868100 -507.63065 -507.63065 0.92072127 -1.3101618 -0.77099437 4.84332 -507.63065 0 868200 -507.63065 -507.63065 0.038382216 0.22536236 -0.13762987 0.027414158 -507.63065 0 868300 -507.63065 -507.63065 0.0013218971 0.00089025571 0.0020758151 0.00099962051 -507.63065 0 868400 -507.63065 -507.63065 1.0377144e-05 1.0805643e-05 3.6848521e-06 1.6640936e-05 -507.63065 0 868500 -507.63065 -507.63065 1.7807982e-07 4.0882534e-07 2.3076045e-07 -1.0534632e-07 -507.63065 0 868600 -507.63065 -507.63065 -2.0130035e-09 -2.6159499e-09 -9.0312698e-10 -2.5199336e-09 -507.63065 0 868646 -507.63065 -507.63065 -5.3188996e-09 -1.8368531e-08 9.360265e-09 -6.948433e-09 -507.63065 0 Loop time of 0.83533 on 1 procs for 775 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 = -507.624175022 -507.630654846 -507.630654846 Force two-norm initial, final = 1.07768 1.80295e-11 Force max component initial, final = 0.945514 1.45046e-11 Final line search alpha, max atom move = 1 1.45046e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70159 | 0.70159 | 0.70159 | 0.0 | 83.99 Neigh | 0.038585 | 0.038585 | 0.038585 | 0.0 | 4.62 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 2.94 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.06962 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 81 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 : 868646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868646 -507.77766 -507.77766 -313.02256 380.84134 64.69348 -1384.6025 -507.77766 0 868700 -507.78548 -507.78548 10.325275 -39.203674 -64.034861 134.21436 -507.78548 0 868800 -507.78561 -507.78561 -5.0354715 -18.121857 -1.7350821 4.7505244 -507.78561 0 868900 -507.78561 -507.78561 -1.5849603 -2.042566 -0.5480298 -2.164285 -507.78561 0 869000 -507.78561 -507.78561 -3.7064908 -4.4763767 -4.0445138 -2.5985821 -507.78561 0 869100 -507.78561 -507.78561 -0.14776049 -0.18520457 -0.14563937 -0.11243753 -507.78561 0 869200 -507.78561 -507.78561 -0.098315161 -0.10049863 -0.084223084 -0.11022377 -507.78561 0 869300 -507.78561 -507.78561 -0.0001809192 0.00012739748 -0.0012177898 0.00054763475 -507.78561 0 869341 -507.78561 -507.78561 0.0019698788 0.005339812 0.00077990481 -0.00021008039 -507.78561 0 Loop time of 0.74403 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.777664628 -507.785612636 -507.785612636 Force two-norm initial, final = 1.18924 4.45281e-06 Force max component initial, final = 1.09353 4.21485e-06 Final line search alpha, max atom move = 1 4.21485e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62035 | 0.62035 | 0.62035 | 0.0 | 83.38 Neigh | 0.039418 | 0.039418 | 0.039418 | 0.0 | 5.30 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.10 Other | | 0.06115 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869341 -507.94286 -507.94286 -347.51968 254.81251 75.697947 -1373.0695 -507.94286 0 869400 -507.94957 -507.94957 -22.002683 -25.618944 6.1810879 -46.570194 -507.94957 0 869500 -507.94974 -507.94974 4.5223961 18.403745 8.0666566 -12.903213 -507.94974 0 869600 -507.94975 -507.94975 1.3788292 -1.6447869 0.94427108 4.8370035 -507.94975 0 869700 -507.94975 -507.94975 1.5849338 -1.085604 3.7942823 2.046123 -507.94975 0 869800 -507.94975 -507.94975 -0.076682735 -0.14105733 -0.35541126 0.26642038 -507.94975 0 869900 -507.94975 -507.94975 0.0043832478 0.0081333308 0.0025525602 0.0024638525 -507.94975 0 870000 -507.94975 -507.94975 -0.00031361024 -0.00090161495 0.00026630503 -0.0003055208 -507.94975 0 870100 -507.94975 -507.94975 8.0415328e-08 -3.8733757e-07 -3.2798051e-07 9.5656407e-07 -507.94975 0 870200 -507.94975 -507.94975 7.1980855e-10 -1.8949177e-10 3.1350171e-10 2.0354157e-09 -507.94975 0 870237 -507.94975 -507.94975 5.1022352e-09 5.1047235e-09 4.0973077e-09 6.1046744e-09 -507.94975 0 Loop time of 1.06568 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.942862824 -507.949747326 -507.949747326 Force two-norm initial, final = 1.15783 7.88082e-12 Force max component initial, final = 1.08397 4.82002e-12 Final line search alpha, max atom move = 1 4.82002e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84664 | 0.84664 | 0.84664 | 0.0 | 79.45 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 9.43 Comm | 0.033312 | 0.033312 | 0.033312 | 0.0 | 3.13 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.08411 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 196 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 : 870237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870237 -508.10559 -508.10559 -274.5672 156.32475 168.74573 -1148.7721 -508.10559 0 870300 -508.10952 -508.10952 -54.384207 -47.523328 -62.532094 -53.0972 -508.10952 0 870400 -508.10965 -508.10965 10.0783 16.917304 15.439978 -2.1223827 -508.10965 0 870500 -508.10965 -508.10965 -0.36883691 -1.7630256 -1.639105 2.2956199 -508.10965 0 870600 -508.10965 -508.10965 -0.02808644 0.014265659 0.35162294 -0.45014792 -508.10965 0 870700 -508.10965 -508.10965 0.091760516 0.043936074 0.092189228 0.13915625 -508.10965 0 870800 -508.10965 -508.10965 0.00029499869 0.0051526293 1.4713919e-05 -0.0042823471 -508.10965 0 870900 -508.10965 -508.10965 -0.0012845911 -0.0009331661 -0.0013878457 -0.0015327616 -508.10965 0 871000 -508.10965 -508.10965 9.5966393e-08 3.330502e-07 9.0033092e-08 -1.3518412e-07 -508.10965 0 871100 -508.10965 -508.10965 -1.3002004e-08 -8.2845387e-09 -1.8315668e-08 -1.2405806e-08 -508.10965 0 871113 -508.10965 -508.10965 -3.1213165e-09 -5.0645423e-09 -1.1983058e-09 -3.1011015e-09 -508.10965 0 Loop time of 1.01247 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.105588928 -508.109653234 -508.109653234 Force two-norm initial, final = 0.966705 5.5241e-12 Force max component initial, final = 0.906596 3.99571e-12 Final line search alpha, max atom move = 1 3.99571e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78598 | 0.78598 | 0.78598 | 0.0 | 77.63 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 11.48 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 3.24 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.08 Other | | 0.07648 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 246 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871113 -508.24929 -508.24929 -235.51795 -30.60017 279.85096 -955.80464 -508.24929 0 871200 -508.25166 -508.25166 2.572938 4.2166662 -0.061276083 3.5634238 -508.25166 0 871300 -508.25167 -508.25167 -0.55396587 -0.27052518 -1.0501005 -0.34127193 -508.25167 0 871400 -508.25167 -508.25167 -0.14559955 -0.17237483 -0.1338706 -0.13055322 -508.25167 0 871500 -508.25167 -508.25167 0.10730063 -0.34512946 0.40604232 0.26098903 -508.25167 0 871600 -508.25167 -508.25167 0.0018059203 -0.0025605394 -0.0038713104 0.011849611 -508.25167 0 871700 -508.25167 -508.25167 1.759384e-05 -0.00012400146 -0.00012634547 0.00030312845 -508.25167 0 871800 -508.25167 -508.25167 8.8893545e-06 -1.1495984e-05 4.1514231e-05 -3.3501842e-06 -508.25167 0 871900 -508.25167 -508.25167 -6.6440589e-08 1.8961455e-08 -1.0355972e-07 -1.147235e-07 -508.25167 0 871950 -508.25167 -508.25167 -2.2373309e-09 -3.8482268e-09 2.5504734e-09 -5.4142395e-09 -508.25167 0 Loop time of 0.911347 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.249287791 -508.25167009 -508.25167009 Force two-norm initial, final = 0.814883 7.75926e-12 Force max component initial, final = 0.754163 4.27271e-12 Final line search alpha, max atom move = 1 4.27271e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77543 | 0.77543 | 0.77543 | 0.0 | 85.09 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 3.64 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.07587 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871950 -508.36652 -508.36652 -278.03255 -318.21126 342.43539 -858.32177 -508.36652 0 872000 -508.36826 -508.36826 -45.22141 -114.28072 -0.6318995 -20.751613 -508.36826 0 872100 -508.36831 -508.36831 2.8247886 3.5904156 1.2373971 3.6465533 -508.36831 0 872200 -508.36831 -508.36831 -1.418339 -2.1072138 -2.1384458 -0.0093573781 -508.36831 0 872300 -508.36831 -508.36831 -0.018529083 -0.053033682 -0.052181405 0.049627837 -508.36831 0 872400 -508.36831 -508.36831 0.0003060295 0.00031319548 0.00026552217 0.00033937085 -508.36831 0 872500 -508.36831 -508.36831 1.1883911e-06 1.0580051e-05 3.0390394e-06 -1.0053917e-05 -508.36831 0 872600 -508.36831 -508.36831 3.128318e-08 4.893454e-08 1.3735251e-08 3.117975e-08 -508.36831 0 872601 -508.36831 -508.36831 4.7372129e-09 -2.1389854e-08 1.1724653e-08 2.387684e-08 -508.36831 0 Loop time of 0.707082 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.366520516 -508.368307967 -508.368307967 Force two-norm initial, final = 0.791045 2.73401e-11 Force max component initial, final = 0.677152 1.8839e-11 Final line search alpha, max atom move = 1 1.8839e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60257 | 0.60257 | 0.60257 | 0.0 | 85.22 Neigh | 0.024755 | 0.024755 | 0.024755 | 0.0 | 3.50 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 2.86 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.05876 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872601 -508.45449 -508.45449 -295.37597 -544.0096 381.30298 -723.4213 -508.45449 0 872700 -508.45579 -508.45579 9.7063297 0.41012763 0.48398116 28.22488 -508.45579 0 872800 -508.45581 -508.45581 -7.3029087 -4.7001778 -3.4356962 -13.772852 -508.45581 0 872900 -508.45581 -508.45581 -0.19230005 0.90929309 -0.18217698 -1.3040163 -508.45581 0 873000 -508.45581 -508.45581 -0.08343501 0.062151442 -0.35211823 0.039661758 -508.45581 0 873100 -508.45581 -508.45581 -0.011509763 -0.013141174 -0.0041494641 -0.017238651 -508.45581 0 873200 -508.45581 -508.45581 -0.0011678173 -5.6241409e-05 -0.0011827964 -0.0022644142 -508.45581 0 873300 -508.45581 -508.45581 -4.8526943e-05 -0.00018154706 -0.00013262237 0.0001685886 -508.45581 0 873400 -508.45581 -508.45581 3.9207828e-08 -1.7849795e-08 -2.5271447e-07 3.8818775e-07 -508.45581 0 873500 -508.45581 -508.45581 -6.9764202e-09 -3.4790927e-08 4.9204677e-09 8.941199e-09 -508.45581 0 873600 -508.45581 -508.45581 3.6965697e-09 4.2263465e-09 2.3834168e-09 4.4799458e-09 -508.45581 0 873601 -508.45581 -508.45581 -9.0274689e-10 -7.5824465e-10 1.771071e-09 -3.721067e-09 -508.45581 0 Loop time of 1.12039 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.45449181 -508.455811572 -508.455811572 Force two-norm initial, final = 0.787885 4.82662e-12 Force max component initial, final = 0.570636 2.93533e-12 Final line search alpha, max atom move = 1 2.93533e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9133 | 0.9133 | 0.9133 | 0.0 | 81.52 Neigh | 0.083953 | 0.083953 | 0.083953 | 0.0 | 7.49 Comm | 0.033951 | 0.033951 | 0.033951 | 0.0 | 3.03 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.09 Other | | 0.08791 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 160 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 : 873601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873601 -508.51052 -508.51052 -228.83194 -627.97428 423.92373 -482.44527 -508.51052 0 873700 -508.5112 -508.5112 -14.566682 -20.223824 -20.494186 -2.9820367 -508.5112 0 873800 -508.51121 -508.51121 1.0747699 2.6352615 4.5088603 -3.9198121 -508.51121 0 873900 -508.51121 -508.51121 0.39477325 -1.1098236 -1.9138675 4.2080108 -508.51121 0 874000 -508.51121 -508.51121 -0.64414977 -0.67507861 -0.51866927 -0.73870145 -508.51121 0 874100 -508.51121 -508.51121 -0.0017670637 -0.0018389547 -0.0020792252 -0.0013830112 -508.51121 0 874200 -508.51121 -508.51121 -0.00028802669 -0.00023529688 -0.00037400233 -0.00025478086 -508.51121 0 874300 -508.51121 -508.51121 -1.0938664e-07 -6.7949118e-08 -5.7842874e-08 -2.0236794e-07 -508.51121 0 874373 -508.51121 -508.51121 3.5006023e-10 4.6503561e-09 -2.4330931e-08 2.0730755e-08 -508.51121 0 Loop time of 0.830205 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510522155 -508.511208571 -508.511208571 Force two-norm initial, final = 0.714768 3.05671e-11 Force max component initial, final = 0.495265 1.91814e-11 Final line search alpha, max atom move = 1 1.91814e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69981 | 0.69981 | 0.69981 | 0.0 | 84.29 Neigh | 0.037527 | 0.037527 | 0.037527 | 0.0 | 4.52 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 2.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.06784 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874373 -508.53251 -508.53251 -88.644571 -576.43897 478.46876 -167.96351 -508.53251 0 874400 -508.5327 -508.5327 -0.3865378 -3.895293 4.7711538 -2.0354742 -508.5327 0 874500 -508.53271 -508.53271 1.0678306 4.736302 1.0975782 -2.6303885 -508.53271 0 874600 -508.53271 -508.53271 -3.8044724 -4.8945471 -3.8612745 -2.6575955 -508.53271 0 874700 -508.53271 -508.53271 0.34604893 0.9309748 0.71548926 -0.60831727 -508.53271 0 874800 -508.53271 -508.53271 -0.01839289 -0.0094881746 -0.01818428 -0.027506216 -508.53271 0 874828 -508.53271 -508.53271 -0.031059094 -0.034510298 -0.029417515 -0.02924947 -508.53271 0 Loop time of 0.450208 on 1 procs for 455 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 = -508.532505873 -508.532711085 -508.532711085 Force two-norm initial, final = 0.606521 4.59198e-05 Force max component initial, final = 0.454563 2.72198e-05 Final line search alpha, max atom move = 1 2.72198e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38759 | 0.38759 | 0.38759 | 0.0 | 86.09 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 2.79 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 2.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.09 Other | | 0.03685 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874828 -508.52085 -508.52085 56.763411 -483.17631 537.05684 116.40971 -508.52085 0 874900 -508.521 -508.521 -0.2738438 1.9261168 1.1987821 -3.9464303 -508.521 0 875000 -508.521 -508.521 0.23693706 3.9143358 -3.1494917 -0.054032897 -508.521 0 875100 -508.521 -508.521 -0.2056551 -0.35109887 -0.93689317 0.67102673 -508.521 0 875200 -508.521 -508.521 -0.87208446 -0.70581092 -1.0164498 -0.89399265 -508.521 0 875300 -508.521 -508.521 0.00081069785 0.00078567415 0.00096010879 0.00068631062 -508.521 0 875400 -508.521 -508.521 7.4265007e-05 9.2078897e-05 0.00010200881 2.8707316e-05 -508.521 0 875500 -508.521 -508.521 2.348927e-08 -5.9694886e-08 1.428817e-07 -1.2719008e-08 -508.521 0 875600 -508.521 -508.521 1.0133353e-08 7.0355173e-09 1.0502833e-08 1.2861708e-08 -508.521 0 875700 -508.521 -508.521 9.0823196e-09 1.9892178e-09 1.7245388e-08 8.0123528e-09 -508.521 0 875702 -508.521 -508.521 -2.7076991e-08 -1.4870894e-08 -3.9942596e-08 -2.6417482e-08 -508.521 0 Loop time of 0.907166 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.520846342 -508.521000728 -508.521000728 Force two-norm initial, final = 0.577658 4.05181e-11 Force max component initial, final = 0.423486 3.14888e-11 Final line search alpha, max atom move = 1 3.14888e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7987 | 0.7987 | 0.7987 | 0.0 | 88.04 Neigh | 0.0042262 | 0.0042262 | 0.0042262 | 0.0 | 0.47 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 2.76 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.07812 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875702 -508.47841 -508.47841 147.19243 -425.70375 584.98078 282.30026 -508.47841 0 875800 -508.47868 -508.47868 -3.7251355 -2.0151833 -6.2525876 -2.9076356 -508.47868 0 875900 -508.47868 -508.47868 0.12530585 -0.017116826 1.2022374 -0.80920301 -508.47868 0 876000 -508.47868 -508.47868 0.18132694 0.50965443 -0.60554559 0.63987199 -508.47868 0 876100 -508.47868 -508.47868 0.014585918 0.011966895 0.0090594504 0.02273141 -508.47868 0 876200 -508.47868 -508.47868 -0.0042931676 -0.0029693999 -0.0059217119 -0.0039883909 -508.47868 0 876300 -508.47868 -508.47868 -0.00010032945 -0.00015170594 -6.2448732e-05 -8.6833676e-05 -508.47868 0 876400 -508.47868 -508.47868 -8.1004157e-08 6.4481107e-08 -2.2807721e-06 1.9732785e-06 -508.47868 0 876500 -508.47868 -508.47868 -2.0364156e-08 -2.7982884e-10 -7.3010728e-08 1.2198089e-08 -508.47868 0 876577 -508.47868 -508.47868 1.3201277e-08 1.7608181e-08 2.4323693e-08 -2.3280438e-09 -508.47868 0 Loop time of 0.909252 on 1 procs for 875 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 = -508.478414671 -508.478683404 -508.478683404 Force two-norm initial, final = 0.614419 2.4012e-11 Force max component initial, final = 0.46129 1.91772e-11 Final line search alpha, max atom move = 1 1.91772e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79576 | 0.79576 | 0.79576 | 0.0 | 87.52 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 1.23 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.74 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.10 Other | | 0.07637 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876577 -508.40948 -508.40948 183.93481 -402.89935 607.03685 347.66694 -508.40948 0 876600 -508.40977 -508.40977 19.548467 53.64071 -16.620241 21.624933 -508.40977 0 876700 -508.4098 -508.4098 0.12892003 -0.24899709 -0.70238002 1.3381372 -508.4098 0 876800 -508.4098 -508.4098 0.00027923139 -0.0031967502 0.0016752529 0.0023591914 -508.4098 0 876900 -508.4098 -508.4098 3.3768527e-06 7.194968e-06 2.2890026e-05 -1.9954436e-05 -508.4098 0 877000 -508.4098 -508.4098 7.8885317e-09 1.7131643e-07 9.5104734e-08 -2.4275557e-07 -508.4098 0 877100 -508.4098 -508.4098 -4.6438749e-10 4.5089508e-11 -2.375691e-09 9.3743903e-10 -508.4098 0 877111 -508.4098 -508.4098 -2.1382515e-09 -2.3717364e-09 -4.9561541e-09 9.1313609e-10 -508.4098 0 Loop time of 0.539023 on 1 procs for 534 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 = -508.409475645 -508.409798148 -508.409798148 Force two-norm initial, final = 0.639018 4.87274e-12 Force max component initial, final = 0.478722 3.90793e-12 Final line search alpha, max atom move = 1 3.90793e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47454 | 0.47454 | 0.47454 | 0.0 | 88.04 Neigh | 0.0042944 | 0.0042944 | 0.0042944 | 0.0 | 0.80 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04494 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877111 -508.3214 -508.3214 232.80282 -326.47111 593.96762 430.91195 -508.3214 0 877200 -508.32187 -508.32187 -1.4864305 -1.8194092 -3.6245281 0.98464593 -508.32187 0 877300 -508.32187 -508.32187 -4.81999 -3.8010065 -3.8455481 -6.8134154 -508.32187 0 877400 -508.32187 -508.32187 -0.033482915 -0.12067095 0.33456808 -0.31434588 -508.32187 0 877500 -508.32187 -508.32187 0.00060106113 0.0041932607 0.0047439214 -0.0071339987 -508.32187 0 877600 -508.32187 -508.32187 7.1232519e-06 -1.7288795e-05 0.00013257251 -9.3913955e-05 -508.32187 0 877700 -508.32187 -508.32187 1.3783439e-07 -5.5080163e-07 5.9154223e-07 3.7276257e-07 -508.32187 0 877800 -508.32187 -508.32187 -6.3755277e-09 1.0374105e-08 -3.6173284e-08 6.6725953e-09 -508.32187 0 877827 -508.32187 -508.32187 3.2843189e-09 7.924163e-10 1.1009224e-08 -1.9486833e-09 -508.32187 0 Loop time of 0.751461 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.321402408 -508.321869705 -508.321869705 Force two-norm initial, final = 0.63781 9.02263e-12 Force max component initial, final = 0.468464 8.68221e-12 Final line search alpha, max atom move = 1 8.68221e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65024 | 0.65024 | 0.65024 | 0.0 | 86.53 Neigh | 0.016987 | 0.016987 | 0.016987 | 0.0 | 2.26 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 2.79 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.06248 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877827 -508.22817 -508.22817 350.6462 -100.91956 537.85775 615.00041 -508.22817 0 877900 -508.22926 -508.22926 -67.780854 -117.31211 -36.16937 -49.861079 -508.22926 0 878000 -508.22928 -508.22928 -0.15516248 -0.014995127 -0.30982171 -0.14067061 -508.22928 0 878100 -508.22929 -508.22929 0.78485422 0.65980464 0.91277657 0.78198146 -508.22929 0 878200 -508.22929 -508.22929 -0.014481472 -0.10985794 -0.13038145 0.19679497 -508.22929 0 878300 -508.22929 -508.22929 -0.0024934391 -0.0026626253 -0.0026412345 -0.0021764574 -508.22929 0 878400 -508.22929 -508.22929 -1.3289065e-08 6.8876261e-07 6.2374489e-07 -1.3523747e-06 -508.22929 0 878500 -508.22929 -508.22929 -1.1445119e-08 -4.7021549e-08 -2.614227e-08 3.8828464e-08 -508.22929 0 878555 -508.22929 -508.22929 -8.9806056e-10 -3.400357e-09 -2.9776268e-09 3.6838022e-09 -508.22929 0 Loop time of 0.805068 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.228168696 -508.229285027 -508.229285027 Force two-norm initial, final = 0.66208 1.1434e-11 Force max component initial, final = 0.485122 2.90601e-12 Final line search alpha, max atom move = 1 2.90601e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67945 | 0.67945 | 0.67945 | 0.0 | 84.40 Neigh | 0.035705 | 0.035705 | 0.035705 | 0.0 | 4.44 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 2.87 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.09 Other | | 0.06594 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878555 -508.14838 -508.14838 403.86856 94.856185 432.22412 684.52538 -508.14838 0 878600 -508.14992 -508.14992 5.2992753 -39.892365 36.289668 19.500523 -508.14992 0 878700 -508.14997 -508.14997 1.0333813 -1.8719722 3.310155 1.6619611 -508.14997 0 878800 -508.14997 -508.14997 0.96007578 -0.13708564 1.7567519 1.2605611 -508.14997 0 878900 -508.14997 -508.14997 0.33719966 0.72579644 0.27090308 0.014899457 -508.14997 0 879000 -508.14997 -508.14997 0.0051786427 0.044222137 -0.010939943 -0.017746267 -508.14997 0 879100 -508.14997 -508.14997 0.00036154572 0.00015036889 0.002062719 -0.0011284508 -508.14997 0 879200 -508.14997 -508.14997 0.00048629763 0.00053997725 0.0018496586 -0.00093074298 -508.14997 0 879300 -508.14997 -508.14997 2.1824326e-05 -0.00010221973 -2.3714392e-05 0.0001914071 -508.14997 0 879400 -508.14997 -508.14997 -1.0844731e-08 -2.0347497e-08 6.2766259e-09 -1.8463321e-08 -508.14997 0 879466 -508.14997 -508.14997 -2.6620895e-09 -1.8368808e-09 -2.3412123e-10 -5.9152664e-09 -508.14997 0 Loop time of 0.982593 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.148380989 -508.149969863 -508.149969863 Force two-norm initial, final = 0.661899 5.03273e-12 Force max component initial, final = 0.540093 4.66758e-12 Final line search alpha, max atom move = 1 4.66758e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84519 | 0.84519 | 0.84519 | 0.0 | 86.02 Neigh | 0.026685 | 0.026685 | 0.026685 | 0.0 | 2.72 Comm | 0.027692 | 0.027692 | 0.027692 | 0.0 | 2.82 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.08189 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879466 -508.09042 -508.09042 243.88111 -13.961142 286.22937 459.37511 -508.09042 0 879500 -508.09115 -508.09115 13.902581 16.477599 16.589411 8.6407321 -508.09115 0 879600 -508.0912 -508.0912 4.093644 6.6968801 2.5347573 3.0492947 -508.0912 0 879700 -508.0912 -508.0912 1.6350814 1.441485 1.5434818 1.9202774 -508.0912 0 879800 -508.0912 -508.0912 0.70554417 0.96404167 1.2233931 -0.070802223 -508.0912 0 879900 -508.0912 -508.0912 -2.1882014 -2.4565838 -1.950824 -2.1571964 -508.0912 0 880000 -508.0912 -508.0912 0.32906528 0.32689528 0.55156602 0.10873455 -508.0912 0 880038 -508.0912 -508.0912 0.0065488875 0.030365511 0.057928238 -0.068647086 -508.0912 0 Loop time of 0.615459 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.090415494 -508.091202587 -508.091202587 Force two-norm initial, final = 0.440887 0.00010105 Force max component initial, final = 0.362557 5.41811e-05 Final line search alpha, max atom move = 1 5.41811e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52274 | 0.52274 | 0.52274 | 0.0 | 84.93 Neigh | 0.023473 | 0.023473 | 0.023473 | 0.0 | 3.81 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 2.89 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05079 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880038 -508.05191 -508.05191 67.029109 -136.12636 140.81806 196.39563 -508.05191 0 880100 -508.05207 -508.05207 7.5945866 4.6202166 11.106096 7.0574468 -508.05207 0 880200 -508.05208 -508.05208 0.094110909 1.2061284 -0.136459 -0.78733668 -508.05208 0 880300 -508.05208 -508.05208 -0.33546702 -0.64960989 -0.24969855 -0.10709261 -508.05208 0 880400 -508.05208 -508.05208 -0.18904434 -0.26045208 -0.30545938 -0.0012215554 -508.05208 0 880500 -508.05208 -508.05208 -0.0032575252 0.001181172 -0.0018011556 -0.009152592 -508.05208 0 880600 -508.05208 -508.05208 -6.7196996e-05 -5.8485785e-05 -0.0001213788 -2.1726401e-05 -508.05208 0 880700 -508.05208 -508.05208 1.1489213e-07 -8.4292794e-07 4.3918352e-07 7.4842082e-07 -508.05208 0 880800 -508.05208 -508.05208 -8.6152642e-10 -5.1126706e-09 -5.9085022e-09 8.4365935e-09 -508.05208 0 880801 -508.05208 -508.05208 5.0917325e-09 1.4123666e-08 4.3241223e-09 -3.172591e-09 -508.05208 0 Loop time of 0.817936 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.051909023 -508.052075215 -508.052075215 Force two-norm initial, final = 0.224142 1.44508e-11 Force max component initial, final = 0.155033 1.11505e-11 Final line search alpha, max atom move = 1 1.11505e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71496 | 0.71496 | 0.71496 | 0.0 | 87.41 Neigh | 0.0083413 | 0.0083413 | 0.0083413 | 0.0 | 1.02 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 2.76 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.10 Other | | 0.07106 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 880801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880801 -508.03216 -508.03216 -25.704051 -88.786407 18.539125 -6.8648695 -508.03216 0 880900 -508.03218 -508.03218 0.41196243 2.9462816 -3.8782406 2.1678464 -508.03218 0 881000 -508.03218 -508.03218 0.3907899 1.2202637 -0.03961707 -0.0082768783 -508.03218 0 881100 -508.03218 -508.03218 0.70284412 0.46073079 0.62734693 1.0204546 -508.03218 0 881200 -508.03218 -508.03218 0.044041169 0.21788469 -0.05585325 -0.029907935 -508.03218 0 881300 -508.03218 -508.03218 0.00064583621 -1.3792063e-05 0.00097882417 0.00097247652 -508.03218 0 881400 -508.03218 -508.03218 1.138748e-05 7.033636e-06 7.383974e-06 1.9744829e-05 -508.03218 0 881500 -508.03218 -508.03218 -6.9984145e-08 6.0108954e-07 -5.677391e-07 -2.4330288e-07 -508.03218 0 881600 -508.03218 -508.03218 -8.2289836e-08 -1.1712792e-07 -3.6798141e-08 -9.2943443e-08 -508.03218 0 881656 -508.03218 -508.03218 1.0849334e-08 2.3885172e-09 1.1825384e-08 1.8334102e-08 -508.03218 0 Loop time of 0.854271 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.032161202 -508.032176717 -508.032176717 Force two-norm initial, final = 0.073408 1.74157e-11 Force max component initial, final = 0.070092 1.44735e-11 Final line search alpha, max atom move = 1 1.44735e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75795 | 0.75795 | 0.75795 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 2.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.0723 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881656 -508.03239 -508.03239 -108.80421 -45.083142 -104.27459 -177.05489 -508.03239 0 881700 -508.0326 -508.0326 -5.1686078 -10.224337 -6.007916 0.72642978 -508.0326 0 881800 -508.03261 -508.03261 5.3058354 10.845392 12.292438 -7.220323 -508.03261 0 881900 -508.03261 -508.03261 -1.2718145 -0.71524247 -1.4870148 -1.6131864 -508.03261 0 882000 -508.03261 -508.03261 0.2312046 0.28143693 0.13012888 0.282048 -508.03261 0 882100 -508.03261 -508.03261 0.0016512805 0.0040597826 0.024378361 -0.023484302 -508.03261 0 882200 -508.03261 -508.03261 6.9237716e-05 0.00010140931 7.113487e-05 3.5168972e-05 -508.03261 0 882300 -508.03261 -508.03261 4.9424056e-06 8.5680332e-06 2.6712098e-06 3.5879738e-06 -508.03261 0 882400 -508.03261 -508.03261 -4.6290964e-07 -4.6808305e-07 -4.2634766e-07 -4.9429822e-07 -508.03261 0 882475 -508.03261 -508.03261 2.29264e-09 1.0439675e-09 5.4559136e-09 3.7803883e-10 -508.03261 0 Loop time of 0.843156 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.032394171 -508.03261461 -508.03261461 Force two-norm initial, final = 0.176433 4.86113e-12 Force max component initial, final = 0.139772 4.30663e-12 Final line search alpha, max atom move = 1 4.30663e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73329 | 0.73329 | 0.73329 | 0.0 | 86.97 Neigh | 0.014524 | 0.014524 | 0.014524 | 0.0 | 1.72 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.80 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07076 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882475 -508.05494 -508.05494 -232.5344 -117.81041 -243.62036 -336.17242 -508.05494 0 882500 -508.05566 -508.05566 -84.859932 -151.79388 -27.805366 -74.980548 -508.05566 0 882600 -508.05574 -508.05574 -4.1158532 -7.6276763 -3.2395686 -1.4803148 -508.05574 0 882700 -508.05574 -508.05574 0.66989003 0.23196217 4.1833721 -2.4056642 -508.05574 0 882800 -508.05574 -508.05574 -1.4657553 -1.0732535 -1.2012578 -2.1227546 -508.05574 0 882900 -508.05575 -508.05575 -0.061726899 -0.051145033 -0.044739992 -0.08929567 -508.05575 0 883000 -508.05575 -508.05575 0.0015397678 0.0012591902 0.0016416065 0.0017185066 -508.05575 0 883100 -508.05575 -508.05575 -1.1919785e-05 -1.2540965e-05 -1.1390908e-05 -1.1827483e-05 -508.05575 0 883200 -508.05575 -508.05575 -2.3072845e-08 -7.6031733e-08 4.0302237e-08 -3.3489039e-08 -508.05575 0 883300 -508.05575 -508.05575 -8.1654275e-09 -8.5514889e-09 -5.7036188e-09 -1.0241175e-08 -508.05575 0 883400 -508.05575 -508.05575 -1.5397091e-08 -9.9322105e-09 -1.0503146e-08 -2.5755915e-08 -508.05575 0 883484 -508.05575 -508.05575 3.1640617e-10 1.0602908e-10 6.3222227e-10 2.1096717e-10 -508.05575 0 Loop time of 1.06906 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.054943223 -508.055745159 -508.055745159 Force two-norm initial, final = 0.358655 3.47626e-12 Force max component initial, final = 0.265356 8.98365e-13 Final line search alpha, max atom move = 1 8.98365e-13 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92346 | 0.92346 | 0.92346 | 0.0 | 86.38 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 2.20 Comm | 0.030241 | 0.030241 | 0.030241 | 0.0 | 2.83 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.09 Other | | 0.0906 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883484 -508.10066 -508.10066 -270.67177 -59.605505 -374.10576 -378.30406 -508.10066 0 883500 -508.1016 -508.1016 13.039251 10.558486 16.277741 12.281525 -508.1016 0 883600 -508.10178 -508.10178 4.7245898 5.6571538 3.630942 4.8856737 -508.10178 0 883700 -508.10178 -508.10178 -0.29626771 -0.61545466 -1.1522322 0.87888374 -508.10178 0 883800 -508.10178 -508.10178 -0.30788186 0.011824524 -0.10829035 -0.82717975 -508.10178 0 883900 -508.10178 -508.10178 0.018256086 0.031059188 -0.0022748745 0.025983944 -508.10178 0 884000 -508.10178 -508.10178 0.0011427852 -0.0022600321 0.0072793906 -0.0015910028 -508.10178 0 884100 -508.10178 -508.10178 2.3302681e-05 3.1549035e-05 2.0613881e-05 1.7745128e-05 -508.10178 0 884200 -508.10178 -508.10178 9.7581944e-07 4.1273783e-07 3.1404233e-06 -6.2570281e-07 -508.10178 0 884300 -508.10178 -508.10178 -5.2242258e-09 -2.3207094e-09 -9.9662654e-09 -3.3857026e-09 -508.10178 0 884367 -508.10178 -508.10178 9.5122484e-09 1.2227304e-08 4.762742e-12 1.6304678e-08 -508.10178 0 Loop time of 0.906639 on 1 procs for 883 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 = -508.100663205 -508.101780315 -508.101780315 Force two-norm initial, final = 0.444457 1.61598e-11 Force max component initial, final = 0.298544 1.2866e-11 Final line search alpha, max atom move = 1 1.2866e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7855 | 0.7855 | 0.7855 | 0.0 | 86.64 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.06 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 2.82 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.07591 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884367 -508.15953 -508.15953 -90.264648 296.42131 -468.23748 -98.977774 -508.15953 0 884400 -508.15988 -508.15988 13.754078 -4.4146222 40.804805 4.8720524 -508.15988 0 884500 -508.15989 -508.15989 -2.8632916 -2.4134957 -6.9029954 0.72661623 -508.15989 0 884600 -508.1599 -508.1599 -0.12433039 0.76135215 -1.7626537 0.62831034 -508.1599 0 884700 -508.1599 -508.1599 -0.13700646 -0.61617702 0.49057963 -0.285422 -508.1599 0 884800 -508.1599 -508.1599 -0.054040314 -0.04951237 -0.072964943 -0.039643631 -508.1599 0 884900 -508.1599 -508.1599 -0.0082827826 0.0094260907 -0.064224206 0.029949768 -508.1599 0 885000 -508.1599 -508.1599 -0.00061391847 0.00014268366 -0.0012323873 -0.00075205178 -508.1599 0 885100 -508.1599 -508.1599 -3.8023442e-05 -6.6161315e-05 1.3427013e-05 -6.1336023e-05 -508.1599 0 885200 -508.1599 -508.1599 -1.6002144e-09 8.1229494e-09 1.3030618e-08 -2.5954211e-08 -508.1599 0 885221 -508.1599 -508.1599 -7.2653107e-10 -2.7313205e-08 1.64399e-08 8.6937119e-09 -508.1599 0 Loop time of 0.906311 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.159528454 -508.159895926 -508.159895926 Force two-norm initial, final = 0.452079 2.87577e-11 Force max component initial, final = 0.369422 2.15438e-11 Final line search alpha, max atom move = 1 2.15438e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 87.23 Neigh | 0.010996 | 0.010996 | 0.010996 | 0.0 | 1.21 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.77 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07852 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885221 -508.2138 -508.2138 69.70767 565.10423 -522.96721 166.98599 -508.2138 0 885300 -508.21399 -508.21399 -0.12251161 0.1420409 -1.5455174 1.0359417 -508.21399 0 885400 -508.21399 -508.21399 0.076449904 0.53187137 -0.23182726 -0.070694395 -508.21399 0 885500 -508.21399 -508.21399 0.35009335 0.38797839 0.34942827 0.3128734 -508.21399 0 885600 -508.21399 -508.21399 -0.014998436 0.053352175 -0.10146781 0.0031203238 -508.21399 0 885700 -508.21399 -508.21399 1.041272e-07 3.7469689e-05 3.8848575e-05 -7.6005883e-05 -508.21399 0 885800 -508.21399 -508.21399 6.9749828e-07 -2.8670052e-07 -1.0115209e-07 2.4803475e-06 -508.21399 0 885900 -508.21399 -508.21399 -7.1315907e-09 6.5175526e-10 -4.6331392e-09 -1.7413388e-08 -508.21399 0 885902 -508.21399 -508.21399 1.2159946e-08 -2.7745871e-09 1.5998987e-08 2.3255439e-08 -508.21399 0 Loop time of 0.70457 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.213798567 -508.213991716 -508.213991716 Force two-norm initial, final = 0.622425 2.28048e-11 Force max component initial, final = 0.44581 1.83458e-11 Final line search alpha, max atom move = 1 1.83458e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6179 | 0.6179 | 0.6179 | 0.0 | 87.70 Neigh | 0.0061345 | 0.0061345 | 0.0061345 | 0.0 | 0.87 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 2.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.05999 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885902 -508.25389 -508.25389 105.29947 636.91142 -549.48655 228.47356 -508.25389 0 886000 -508.25412 -508.25412 1.8182394 2.0908047 3.3825624 -0.018649062 -508.25412 0 886100 -508.25412 -508.25412 -0.12994563 0.18865305 0.058501546 -0.63699149 -508.25412 0 886200 -508.25412 -508.25412 -0.0055279802 -0.049201784 -0.12765285 0.16027069 -508.25412 0 886300 -508.25412 -508.25412 -0.00078910705 -0.00069666229 0.0021487834 -0.0038194422 -508.25412 0 886400 -508.25412 -508.25412 -3.5988463e-07 -2.2616974e-06 -9.4643002e-07 2.1284736e-06 -508.25412 0 886500 -508.25412 -508.25412 -8.6706028e-09 1.1152092e-08 -2.9283422e-08 -7.8804788e-09 -508.25412 0 886600 -508.25412 -508.25412 2.408665e-09 -2.413196e-09 -1.3113185e-08 2.2752376e-08 -508.25412 0 886632 -508.25412 -508.25412 -1.3925315e-08 7.1249345e-10 -2.7840094e-08 -1.4648345e-08 -508.25412 0 Loop time of 0.755816 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.253887479 -508.254121617 -508.254121617 Force two-norm initial, final = 0.688107 2.49254e-11 Force max component initial, final = 0.502486 2.1973e-11 Final line search alpha, max atom move = 1 2.1973e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6559 | 0.6559 | 0.6559 | 0.0 | 86.78 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 1.78 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.79 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.06445 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886632 -508.27529 -508.27529 61.177157 610.61723 -558.43178 131.34602 -508.27529 0 886700 -508.27547 -508.27547 -0.71530573 3.8138015 -5.5834319 -0.37628679 -508.27547 0 886800 -508.27547 -508.27547 -2.908605 -1.1970922 -4.9491388 -2.5795841 -508.27547 0 886900 -508.27547 -508.27547 -0.0035422134 0.0031732635 -0.011140856 -0.0026590479 -508.27547 0 887000 -508.27547 -508.27547 -7.3572926e-05 -0.00013136566 -0.00011987977 3.0526655e-05 -508.27547 0 887100 -508.27547 -508.27547 4.1159661e-08 1.281078e-08 1.638267e-08 9.4285534e-08 -508.27547 0 887200 -508.27547 -508.27547 4.6623861e-11 2.5056781e-09 -7.4707033e-09 5.1048967e-09 -508.27547 0 887213 -508.27547 -508.27547 -6.3582928e-10 6.551132e-11 9.0578456e-10 -2.8787837e-09 -508.27547 0 Loop time of 0.616942 on 1 procs for 581 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.275287383 -508.275474101 -508.275474101 Force two-norm initial, final = 0.661342 2.98379e-12 Force max component initial, final = 0.481783 2.27137e-12 Final line search alpha, max atom move = 1 2.27137e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5366 | 0.5366 | 0.5366 | 0.0 | 86.98 Neigh | 0.0095754 | 0.0095754 | 0.0095754 | 0.0 | 1.55 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.11 Other | | 0.05267 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887213 -508.27537 -508.27537 -11.609268 552.04971 -558.58845 -28.289059 -508.27537 0 887300 -508.27552 -508.27552 -3.984178 -3.3534889 -6.7634494 -1.8355957 -508.27552 0 887400 -508.27552 -508.27552 0.36132488 1.1528787 0.39692739 -0.46583147 -508.27552 0 887500 -508.27552 -508.27552 -0.28573965 -0.14600195 -0.36232559 -0.3488914 -508.27552 0 887600 -508.27552 -508.27552 -0.0040022927 -0.0074415266 -0.010551679 0.0059863273 -508.27552 0 887700 -508.27552 -508.27552 1.2173769e-05 1.5954439e-05 1.0105365e-05 1.0461502e-05 -508.27552 0 887740 -508.27552 -508.27552 -5.8386758e-08 -8.9422766e-08 1.3876753e-08 -9.961426e-08 -508.27552 0 Loop time of 0.558142 on 1 procs for 527 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 = -508.275365021 -508.275519694 -508.275519694 Force two-norm initial, final = 0.620206 1.36408e-10 Force max component initial, final = 0.440754 7.86009e-11 Final line search alpha, max atom move = 1 7.86009e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48094 | 0.48094 | 0.48094 | 0.0 | 86.17 Neigh | 0.012968 | 0.012968 | 0.012968 | 0.0 | 2.32 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 2.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04769 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887740 -508.25211 -508.25211 -52.975685 498.59739 -555.05186 -102.47259 -508.25211 0 887800 -508.25226 -508.25226 -0.50432102 -1.1150478 -0.66500847 0.26709318 -508.25226 0 887900 -508.25226 -508.25226 -1.8071152 -2.884035 -3.1931363 0.6558256 -508.25226 0 888000 -508.25226 -508.25226 -0.5573811 -1.1773316 -0.86307071 0.36825897 -508.25226 0 888100 -508.25226 -508.25226 0.024332958 -0.28676407 0.37629546 -0.016532519 -508.25226 0 888200 -508.25226 -508.25226 0.051078291 0.077754885 -0.075252439 0.15073243 -508.25226 0 888298 -508.25226 -508.25226 0.00015779348 0.0013572079 -0.001718625 0.00083479754 -508.25226 0 Loop time of 0.541984 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.252109164 -508.252257075 -508.252257075 Force two-norm initial, final = 0.594848 1.86125e-06 Force max component initial, final = 0.437958 1.35638e-06 Final line search alpha, max atom move = 1 1.35638e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47633 | 0.47633 | 0.47633 | 0.0 | 87.89 Neigh | 0.0044253 | 0.0044253 | 0.0044253 | 0.0 | 0.82 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 2.75 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.0457 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888298 -508.20357 -508.20357 -48.828167 418.07268 -545.04924 -19.50794 -508.20357 0 888300 -508.20367 -508.20367 -43.845385 -38.857399 -47.193729 -45.485028 -508.20367 0 888400 -508.20383 -508.20383 -1.1303823 -1.4624493 -0.75158509 -1.1771124 -508.20383 0 888500 -508.20383 -508.20383 -0.1479572 -0.10830223 -0.20320634 -0.13236302 -508.20383 0 888600 -508.20383 -508.20383 -0.074624659 -0.1674685 0.10305466 -0.15946014 -508.20383 0 888700 -508.20383 -508.20383 0.00014901007 -0.027708885 0.021168227 0.0069876881 -508.20383 0 888800 -508.20383 -508.20383 -2.792136e-06 -2.120836e-05 1.7840887e-05 -5.0089345e-06 -508.20383 0 888900 -508.20383 -508.20383 -6.1596208e-09 2.0941296e-08 1.9066492e-08 -5.848665e-08 -508.20383 0 889000 -508.20383 -508.20383 -4.0735543e-09 -3.6482122e-09 -4.0273613e-09 -4.5450893e-09 -508.20383 0 889068 -508.20383 -508.20383 -5.601545e-09 -4.8969163e-09 2.8262953e-09 -1.4734014e-08 -508.20383 0 Loop time of 0.74576 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.203572552 -508.203826835 -508.203826835 Force two-norm initial, final = 0.546755 1.4152e-11 Force max component initial, final = 0.43005 1.1625e-11 Final line search alpha, max atom move = 1 1.1625e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65888 | 0.65888 | 0.65888 | 0.0 | 88.35 Neigh | 0.0021553 | 0.0021553 | 0.0021553 | 0.0 | 0.29 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 2.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.06321 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889068 -508.12873 -508.12873 -35.971015 258.93098 -523.50573 156.6617 -508.12873 0 889100 -508.12927 -508.12927 2.4941238 2.2646332 2.5729903 2.6447479 -508.12927 0 889200 -508.12928 -508.12928 -0.29604889 -1.72427 -0.9790568 1.8151801 -508.12928 0 889300 -508.12928 -508.12928 2.5795429 1.4984335 3.0984903 3.1417048 -508.12928 0 889400 -508.12928 -508.12928 0.17675212 0.53941115 0.025991403 -0.035146179 -508.12928 0 889500 -508.12928 -508.12928 0.035275957 0.043958104 0.0084913479 0.053378418 -508.12928 0 889600 -508.12928 -508.12928 0.0042772676 -0.03721898 0.079345647 -0.029294864 -508.12928 0 889700 -508.12928 -508.12928 0.00015766829 -0.00048194165 -0.00034149256 0.0012964391 -508.12928 0 889800 -508.12928 -508.12928 1.0961877e-05 0.00016349101 0.00019267554 -0.00032328092 -508.12928 0 889900 -508.12928 -508.12928 -1.3409514e-08 -3.3179802e-08 -2.3484566e-08 1.6435826e-08 -508.12928 0 889973 -508.12928 -508.12928 6.8766518e-09 -1.3141031e-08 7.9531088e-09 2.5817878e-08 -508.12928 0 Loop time of 0.937699 on 1 procs for 905 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 = -508.128731946 -508.129277545 -508.129277545 Force two-norm initial, final = 0.490773 2.41593e-11 Force max component initial, final = 0.413044 2.03686e-11 Final line search alpha, max atom move = 1 2.03686e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81681 | 0.81681 | 0.81681 | 0.0 | 87.11 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 1.24 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 2.82 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.08174 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889973 -508.02796 -508.02796 -23.093296 44.027617 -480.3559 367.04839 -508.02796 0 890000 -508.02894 -508.02894 -1.1261538 1.0321219 4.2576931 -8.6682765 -508.02894 0 890100 -508.029 -508.029 -1.3415218 -1.2579483 -1.5152916 -1.2513254 -508.029 0 890200 -508.029 -508.029 0.73779596 1.034252 1.0415392 0.13759663 -508.029 0 890300 -508.029 -508.029 -0.01049067 -0.008760068 -0.054333151 0.031621208 -508.029 0 890400 -508.029 -508.029 -0.00083781794 -0.0010589537 -0.0010298842 -0.00042461598 -508.029 0 890500 -508.029 -508.029 1.4115707e-06 6.0046972e-07 2.3386028e-06 1.2956397e-06 -508.029 0 890600 -508.029 -508.029 -1.0556397e-08 -8.5662667e-08 2.1907411e-08 3.2086064e-08 -508.029 0 890700 -508.029 -508.029 7.3067361e-09 1.554038e-08 5.0215053e-09 1.3583235e-09 -508.029 0 890705 -508.029 -508.029 -1.4585811e-09 -2.1469502e-11 -1.9912732e-09 -2.3630004e-09 -508.029 0 Loop time of 0.773012 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027963346 -508.029002017 -508.029002017 Force two-norm initial, final = 0.503021 2.84346e-12 Force max component initial, final = 0.379003 1.86415e-12 Final line search alpha, max atom move = 1 1.86415e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66671 | 0.66671 | 0.66671 | 0.0 | 86.25 Neigh | 0.016079 | 0.016079 | 0.016079 | 0.0 | 2.08 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.06728 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890705 -507.90413 -507.90413 32.487619 -136.93404 -396.02714 630.42403 -507.90413 0 890800 -507.90622 -507.90622 -3.5448665 -4.8476124 -3.0710075 -2.7159797 -507.90622 0 890900 -507.90623 -507.90623 -2.3989602 -5.6074272 -0.69629281 -0.89316073 -507.90623 0 891000 -507.90623 -507.90623 -1.1045363 1.3225726 -3.5105649 -1.1256167 -507.90623 0 891100 -507.90623 -507.90623 -0.39649836 -0.49310714 0.42514989 -1.1215378 -507.90623 0 891200 -507.90623 -507.90623 -0.0010402542 -0.0019234642 -0.0072718503 0.0060745519 -507.90623 0 891300 -507.90623 -507.90623 -0.00011902366 -0.00028801309 0.00036021514 -0.00042927304 -507.90623 0 891400 -507.90623 -507.90623 -5.5771612e-06 -1.09671e-05 -2.0151057e-06 -3.7492774e-06 -507.90623 0 891500 -507.90623 -507.90623 4.3680626e-09 3.8656152e-09 3.9354923e-09 5.3030803e-09 -507.90623 0 891600 -507.90623 -507.90623 -1.4475866e-09 2.7703797e-09 -3.6429062e-10 -6.7488489e-09 -507.90623 0 891630 -507.90623 -507.90623 -3.6395523e-09 1.8167245e-09 -5.5122165e-09 -7.2231649e-09 -507.90623 0 Loop time of 0.947507 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.904133961 -507.906230518 -507.906230518 Force two-norm initial, final = 0.632666 9.4992e-12 Force max component initial, final = 0.497425 5.6983e-12 Final line search alpha, max atom move = 1 5.6983e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80664 | 0.80664 | 0.80664 | 0.0 | 85.13 Neigh | 0.032416 | 0.032416 | 0.032416 | 0.0 | 3.42 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 2.92 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.07971 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891630 -507.76597 -507.76597 165.78275 -201.87714 -267.4671 966.69249 -507.76597 0 891700 -507.77044 -507.77044 -7.1850288 28.484427 -44.100802 -5.9387108 -507.77044 0 891800 -507.77046 -507.77046 -0.6002674 1.869986 -5.4147238 1.7439356 -507.77046 0 891900 -507.77046 -507.77046 -0.001670232 -0.010049904 -0.011909011 0.016948218 -507.77046 0 892000 -507.77046 -507.77046 0.071191859 0.036684222 0.10473146 0.0721599 -507.77046 0 892100 -507.77046 -507.77046 -9.8176172e-05 -8.8118527e-05 -0.0001466874 -5.9722595e-05 -507.77046 0 892200 -507.77046 -507.77046 9.2596498e-08 6.3199162e-08 6.3421122e-08 1.5116921e-07 -507.77046 0 892300 -507.77046 -507.77046 -9.9084547e-09 -8.6639158e-09 -1.819204e-08 -2.869408e-09 -507.77046 0 892308 -507.77046 -507.77046 9.004402e-10 1.2005807e-09 2.8436674e-09 -1.3429274e-09 -507.77046 0 Loop time of 0.672492 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.76596524 -507.770462755 -507.770462755 Force two-norm initial, final = 0.856568 3.34506e-12 Force max component initial, final = 0.762834 2.2447e-12 Final line search alpha, max atom move = 1 2.2447e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57361 | 0.57361 | 0.57361 | 0.0 | 85.30 Neigh | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.11 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 2.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.09 Other | | 0.05733 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892308 -507.62863 -507.62863 257.9963 -263.91627 -169.9747 1207.8799 -507.62863 0 892400 -507.63575 -507.63575 20.851302 2.8749162 10.713868 48.965123 -507.63575 0 892500 -507.63579 -507.63579 -0.3993498 -0.47917881 -0.43028377 -0.2885868 -507.63579 0 892600 -507.63579 -507.63579 -0.086956889 -0.55716682 0.65555421 -0.35925806 -507.63579 0 892700 -507.63579 -507.63579 -0.0044821588 -0.0079098378 -0.01238283 0.0068461914 -507.63579 0 892800 -507.63579 -507.63579 -3.8938822e-08 -3.4768131e-07 -5.3259455e-07 7.6345939e-07 -507.63579 0 892900 -507.63579 -507.63579 -2.8417206e-08 4.8346364e-09 -3.026938e-08 -5.9816875e-08 -507.63579 0 892911 -507.63579 -507.63579 5.7654798e-09 -2.1530602e-09 5.6284978e-09 1.3821002e-08 -507.63579 0 Loop time of 0.618817 on 1 procs for 603 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 = -507.628630871 -507.635792839 -507.635792839 Force two-norm initial, final = 1.04467 1.36419e-11 Force max component initial, final = 0.953422 1.09084e-11 Final line search alpha, max atom move = 1 1.09084e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51321 | 0.51321 | 0.51321 | 0.0 | 82.93 Neigh | 0.033556 | 0.033556 | 0.033556 | 0.0 | 5.42 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 3.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.0521 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 73 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 : 892911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892911 -507.50368 -507.50368 204.90426 -403.3091 -145.51961 1163.5415 -507.50368 0 893000 -507.51061 -507.51061 51.677011 70.897196 77.042889 7.0909477 -507.51061 0 893100 -507.51064 -507.51064 3.8600109 3.2005617 3.2000863 5.1793846 -507.51064 0 893200 -507.51064 -507.51064 0.17788355 -0.31710609 1.2199809 -0.36922421 -507.51064 0 893300 -507.51064 -507.51064 0.37928891 0.62609405 0.18922009 0.32255259 -507.51064 0 893400 -507.51064 -507.51064 0.0024540524 0.0022245659 0.0026964426 0.0024411488 -507.51064 0 893500 -507.51064 -507.51064 -1.9722748e-05 2.7042313e-07 -2.8010243e-05 -3.1428423e-05 -507.51064 0 893600 -507.51064 -507.51064 5.3154037e-07 1.6597027e-07 3.20171e-06 -1.7730591e-06 -507.51064 0 893700 -507.51064 -507.51064 1.4407267e-07 1.4319072e-07 1.9255246e-07 9.6474832e-08 -507.51064 0 893763 -507.51064 -507.51064 -1.5387353e-08 -6.3741172e-09 -1.7771996e-08 -2.2015947e-08 -507.51064 0 Loop time of 0.870688 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.503679156 -507.510640497 -507.510640497 Force two-norm initial, final = 1.03793 2.50627e-11 Force max component initial, final = 0.918826 1.73844e-11 Final line search alpha, max atom move = 1 1.73844e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73846 | 0.73846 | 0.73846 | 0.0 | 84.81 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 3.26 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 3.01 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.07654 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893763 -507.50478 -507.50478 -19.079961 5.6704166 -84.748609 21.838309 -507.50478 0 893800 -507.50479 -507.50479 2.1834738 4.0548744 2.6207038 -0.12515683 -507.50479 0 893900 -507.50479 -507.50479 -0.10322185 -0.31244609 0.051666084 -0.048885549 -507.50479 0 894000 -507.50479 -507.50479 -0.00088869132 -0.0018791462 0.0023300494 -0.0031169771 -507.50479 0 894100 -507.50479 -507.50479 -3.2356479e-05 0.00018657663 -6.609627e-05 -0.0002175498 -507.50479 0 894200 -507.50479 -507.50479 -5.0481335e-10 -1.2775505e-07 1.3660966e-07 -1.0369047e-08 -507.50479 0 894300 -507.50479 -507.50479 -1.1169641e-10 -1.9532187e-10 9.8927907e-10 -1.1290464e-09 -507.50479 0 894321 -507.50479 -507.50479 -1.818327e-09 -4.4323708e-09 -3.2363073e-09 2.2136973e-09 -507.50479 0 Loop time of 0.570203 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.504781451 -507.504785999 -507.504785999 Force two-norm initial, final = 0.069755 5.11849e-12 Force max component initial, final = 0.0669536 3.50163e-12 Final line search alpha, max atom move = 1 3.50163e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49934 | 0.49934 | 0.49934 | 0.0 | 87.57 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.28 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 2.87 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.05217 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894321 -507.38376 -507.38376 91.930452 -544.65329 -143.65622 964.10087 -507.38376 0 894400 -507.38894 -507.38894 -11.570138 -23.036289 -8.0011722 -3.6729537 -507.38894 0 894500 -507.38902 -507.38902 1.6512216 0.6126235 4.8568472 -0.51580593 -507.38902 0 894600 -507.38902 -507.38902 0.013226128 0.01093246 0.012161923 0.016584001 -507.38902 0 894700 -507.38902 -507.38902 0.00084822066 -0.00011576439 0.0026955491 -3.5122703e-05 -507.38902 0 894800 -507.38902 -507.38902 -3.5826371e-08 3.0290372e-07 2.7911254e-07 -6.8949536e-07 -507.38902 0 894900 -507.38902 -507.38902 1.3264554e-08 3.3717603e-08 1.6416336e-08 -1.0340276e-08 -507.38902 0 894954 -507.38902 -507.38902 1.0598681e-09 -3.0323682e-09 7.1055501e-09 -8.935775e-10 -507.38902 0 Loop time of 0.665293 on 1 procs for 633 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 = -507.383764626 -507.389024088 -507.389024088 Force two-norm initial, final = 0.932953 6.68178e-12 Force max component initial, final = 0.761662 5.6149e-12 Final line search alpha, max atom move = 1 5.6149e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54684 | 0.54684 | 0.54684 | 0.0 | 82.19 Neigh | 0.040662 | 0.040662 | 0.040662 | 0.0 | 6.11 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.16 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05607 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894954 -507.28058 -507.28058 5.4071236 -628.23751 -122.13053 766.58942 -507.28058 0 895000 -507.28419 -507.28419 -74.436866 -23.719062 -7.4260122 -192.16552 -507.28419 0 895100 -507.28432 -507.28432 -0.80317385 -0.61622545 -0.43936002 -1.3539361 -507.28432 0 895200 -507.28432 -507.28432 -0.89058748 -1.3671072 -0.97348109 -0.33117417 -507.28432 0 895300 -507.28432 -507.28432 -0.055161041 -0.2648782 0.025534122 0.07386096 -507.28432 0 895400 -507.28432 -507.28432 0.00023039387 0.00023521276 0.0004273333 2.8635545e-05 -507.28432 0 895500 -507.28432 -507.28432 -1.059143e-07 -2.4578888e-08 7.8908566e-08 -3.7207257e-07 -507.28432 0 895600 -507.28432 -507.28432 3.4730074e-08 1.0783655e-08 -4.995024e-09 9.8401591e-08 -507.28432 0 895656 -507.28432 -507.28432 3.5446782e-09 2.1013211e-09 1.1245274e-10 8.4202607e-09 -507.28432 0 Loop time of 0.725191 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.280584395 -507.284316993 -507.284316993 Force two-norm initial, final = 0.830771 7.52462e-12 Force max component initial, final = 0.605846 6.65429e-12 Final line search alpha, max atom move = 1 6.65429e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61054 | 0.61054 | 0.61054 | 0.0 | 84.19 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 3.98 Comm | 0.022021 | 0.022021 | 0.022021 | 0.0 | 3.04 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.06293 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895656 -507.19011 -507.19011 -56.049953 -650.55372 -104.45516 586.85902 -507.19011 0 895700 -507.19249 -507.19249 22.416968 11.149225 17.313975 38.787705 -507.19249 0 895800 -507.19261 -507.19261 0.046803478 0.15246346 -0.15120394 0.13915091 -507.19261 0 895900 -507.19261 -507.19261 -0.30893157 -0.46687361 -0.56376054 0.10383942 -507.19261 0 896000 -507.19261 -507.19261 0.22377015 0.43946584 0.37592754 -0.14408294 -507.19261 0 896100 -507.19261 -507.19261 0.0030567204 0.0032164581 -0.00053390495 0.006487608 -507.19261 0 896200 -507.19261 -507.19261 -5.2998458e-07 0.00049767305 -0.00034657929 -0.00015268371 -507.19261 0 896300 -507.19261 -507.19261 1.9474674e-07 8.7555476e-06 -6.2458134e-06 -1.925494e-06 -507.19261 0 896397 -507.19261 -507.19261 -1.2290864e-07 -1.1537172e-07 -1.1476002e-07 -1.3859417e-07 -507.19261 0 Loop time of 0.797184 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.190106435 -507.19260751 -507.19260751 Force two-norm initial, final = 0.729908 1.70143e-10 Force max component initial, final = 0.514294 1.0956e-10 Final line search alpha, max atom move = 1 1.0956e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66546 | 0.66546 | 0.66546 | 0.0 | 83.48 Neigh | 0.036937 | 0.036937 | 0.036937 | 0.0 | 4.63 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 3.05 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.09 Other | | 0.06954 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896397 -507.11462 -507.11462 -80.991224 -590.20341 -90.429962 437.6597 -507.11462 0 896400 -507.11491 -507.11491 -169.41864 416.91805 -842.09011 -83.08385 -507.11491 0 896500 -507.11619 -507.11619 -1.5265542 -8.9243809 -0.44382637 4.7885448 -507.11619 0 896600 -507.1162 -507.1162 1.6687409 3.466049 2.2972619 -0.75708829 -507.1162 0 896700 -507.1162 -507.1162 -2.5858128 -2.1653122 -3.1939265 -2.3981997 -507.1162 0 896800 -507.1162 -507.1162 0.010909702 0.40009642 -0.27211307 -0.095254244 -507.1162 0 896900 -507.1162 -507.1162 0.0030281534 -0.017920409 -0.0087409468 0.035745816 -507.1162 0 897000 -507.1162 -507.1162 0.0088918349 0.022471439 0.011358825 -0.0071547591 -507.1162 0 897100 -507.1162 -507.1162 0.0018265539 0.00095001653 0.0019282146 0.0026014304 -507.1162 0 897200 -507.1162 -507.1162 6.7216076e-07 8.7227181e-07 6.7378547e-06 -5.5936442e-06 -507.1162 0 897291 -507.1162 -507.1162 -1.4218851e-09 1.8175661e-09 -3.9982223e-10 -5.6833992e-09 -507.1162 0 Loop time of 0.955545 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.114615959 -507.116198059 -507.116198059 Force two-norm initial, final = 0.610397 8.96099e-12 Force max component initial, final = 0.466693 4.49384e-12 Final line search alpha, max atom move = 1 4.49384e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81672 | 0.81672 | 0.81672 | 0.0 | 85.47 Neigh | 0.024658 | 0.024658 | 0.024658 | 0.0 | 2.58 Comm | 0.028227 | 0.028227 | 0.028227 | 0.0 | 2.95 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.08481 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897291 -507.05627 -507.05627 -67.565558 -445.82465 -79.699234 322.82721 -507.05627 0 897300 -507.05698 -507.05698 52.142978 -109.52623 176.39499 89.560172 -507.05698 0 897400 -507.0572 -507.0572 1.3132697 -3.2616138 0.74057649 6.4608463 -507.0572 0 897500 -507.0572 -507.0572 -0.38307761 0.35695374 -0.4069485 -1.0992381 -507.0572 0 897600 -507.0572 -507.0572 -0.87054997 -1.0901229 -2.0425692 0.52104219 -507.0572 0 897700 -507.0572 -507.0572 0.28206477 0.30026538 0.31041321 0.23551572 -507.0572 0 897800 -507.0572 -507.0572 0.0008369683 0.00065597788 0.00088824552 0.00096668149 -507.0572 0 897900 -507.0572 -507.0572 9.8750606e-06 1.0579126e-05 8.8024418e-06 1.0243614e-05 -507.0572 0 898000 -507.0572 -507.0572 -3.6621905e-08 -1.9709182e-07 3.2217576e-07 -2.3494965e-07 -507.0572 0 898100 -507.0572 -507.0572 -1.90982e-08 4.3219381e-09 5.648925e-08 -1.1810579e-07 -507.0572 0 898128 -507.0572 -507.0572 4.2557274e-09 -2.1015546e-08 3.3162393e-09 3.0466489e-08 -507.0572 0 Loop time of 0.849174 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.056269389 -507.057203153 -507.057203153 Force two-norm initial, final = 0.459845 3.03045e-11 Force max component initial, final = 0.352591 2.40944e-11 Final line search alpha, max atom move = 1 2.40944e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72781 | 0.72781 | 0.72781 | 0.0 | 85.71 Neigh | 0.021941 | 0.021941 | 0.021941 | 0.0 | 2.58 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 2.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07341 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898128 -507.01644 -507.01644 -33.157236 -252.64389 -77.035855 230.20804 -507.01644 0 898200 -507.01692 -507.01692 -0.81026916 -0.38105425 0.028814302 -2.0785675 -507.01692 0 898300 -507.01692 -507.01692 -1.1031572 -2.044444 0.44287334 -1.7079011 -507.01692 0 898400 -507.01692 -507.01692 -0.29279773 -0.46060961 -0.062442451 -0.35534112 -507.01692 0 898500 -507.01692 -507.01692 -0.011283952 -0.089922832 0.1699557 -0.11388472 -507.01692 0 898600 -507.01692 -507.01692 0.00097561864 0.00074241607 0.0013480075 0.00083643233 -507.01692 0 898700 -507.01692 -507.01692 3.6850288e-06 1.700808e-05 -6.781127e-06 8.2813396e-07 -507.01692 0 898800 -507.01692 -507.01692 3.7694343e-08 4.1216022e-08 6.139743e-08 1.0469577e-08 -507.01692 0 898818 -507.01692 -507.01692 1.9197991e-08 2.6922164e-08 1.5019646e-08 1.5652164e-08 -507.01692 0 Loop time of 0.680481 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.016438673 -507.016917194 -507.016917194 Force two-norm initial, final = 0.293433 3.93245e-11 Force max component initial, final = 0.199838 2.12986e-11 Final line search alpha, max atom move = 1 2.12986e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 86.41 Neigh | 0.013944 | 0.013944 | 0.013944 | 0.0 | 2.05 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 2.87 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.05812 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898818 -506.99497 -506.99497 -10.171924 -89.849792 -76.000681 135.3347 -506.99497 0 898900 -506.99513 -506.99513 8.1533613 1.1500797 7.2839339 16.02607 -506.99513 0 899000 -506.99513 -506.99513 -0.18062016 0.25809148 -0.43037258 -0.3695794 -506.99513 0 899100 -506.99513 -506.99513 -0.091282835 -0.13174061 -0.11244868 -0.029659208 -506.99513 0 899200 -506.99513 -506.99513 -0.0004233729 -0.0085049712 0.00078699994 0.0064478526 -506.99513 0 899300 -506.99513 -506.99513 1.8864172e-05 0.00025256175 -0.00026711298 7.1143746e-05 -506.99513 0 899400 -506.99513 -506.99513 6.6117102e-08 -1.1385378e-07 7.8819792e-07 -4.7599284e-07 -506.99513 0 899500 -506.99513 -506.99513 -1.3119027e-08 4.7367485e-08 -1.0603366e-07 1.9309095e-08 -506.99513 0 899581 -506.99513 -506.99513 1.7583968e-10 -1.1045748e-11 -2.0833938e-09 2.6219586e-09 -506.99513 0 Loop time of 0.785402 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.994968098 -506.995131068 -506.995131068 Force two-norm initial, final = 0.152664 4.97089e-12 Force max component initial, final = 0.10706 2.07417e-12 Final line search alpha, max atom move = 1 2.07417e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68094 | 0.68094 | 0.68094 | 0.0 | 86.70 Neigh | 0.01328 | 0.01328 | 0.01328 | 0.0 | 1.69 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 2.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06809 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899581 -506.99016 -506.99016 -5.329589 12.837318 -58.621407 29.795322 -506.99016 0 899600 -506.99017 -506.99017 -4.9265126 -12.035557 3.791981 -6.5359618 -506.99017 0 899700 -506.99017 -506.99017 -0.80104286 -0.89620383 -0.50133917 -1.0055856 -506.99017 0 899800 -506.99017 -506.99017 0.04529599 -0.29990901 0.30412555 0.13167143 -506.99017 0 899900 -506.99017 -506.99017 0.10715026 0.13052428 0.050350807 0.14057569 -506.99017 0 900000 -506.99017 -506.99017 -0.028656109 -0.034287847 -0.028068108 -0.023612372 -506.99017 0 900100 -506.99017 -506.99017 -2.771404e-06 -6.0802655e-06 3.1186309e-06 -5.3525773e-06 -506.99017 0 900200 -506.99017 -506.99017 -3.565514e-08 -5.7593979e-08 -4.7764986e-08 -1.6064544e-09 -506.99017 0 900300 -506.99017 -506.99017 7.2848784e-09 1.6936884e-08 5.7823393e-09 -8.6458792e-10 -506.99017 0 900400 -506.99017 -506.99017 -8.5315645e-09 2.7009382e-09 -8.1183469e-09 -2.0177285e-08 -506.99017 0 900500 -506.99017 -506.99017 -2.2985652e-09 -4.4863574e-10 -5.8881336e-09 -5.5892635e-10 -506.99017 0 900519 -506.99017 -506.99017 8.368433e-10 3.9527089e-10 3.104738e-10 1.8047852e-09 -506.99017 0 Loop time of 0.915773 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.990160851 -506.990173162 -506.990173162 Force two-norm initial, final = 0.0553866 2.39823e-12 Force max component initial, final = 0.0463774 1.42782e-12 Final line search alpha, max atom move = 1 1.42782e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80884 | 0.80884 | 0.80884 | 0.0 | 88.32 Neigh | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.09 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 2.77 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.10 Other | | 0.07969 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 900519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900519 -507.00162 -507.00162 3.5066051 120.21326 -30.537262 -79.156186 -507.00162 0 900600 -507.00167 -507.00167 3.7126656 -2.3812054 7.2403073 6.278895 -507.00167 0 900700 -507.00167 -507.00167 -1.1173234 -1.4286312 0.14062842 -2.0639675 -507.00167 0 900800 -507.00167 -507.00167 -0.17812001 0.4558905 0.18217782 -1.1724284 -507.00167 0 900900 -507.00167 -507.00167 0.075199502 0.3201962 0.10671455 -0.20131224 -507.00167 0 901000 -507.00167 -507.00167 0.00016501089 0.00019715252 0.00037824588 -8.0365735e-05 -507.00167 0 901100 -507.00167 -507.00167 2.7162395e-06 5.7291781e-06 1.8250782e-06 5.9446219e-07 -507.00167 0 901200 -507.00167 -507.00167 -3.1376596e-08 -1.7869108e-07 -5.7107557e-08 1.4166885e-07 -507.00167 0 901249 -507.00167 -507.00167 1.4234665e-08 3.5897665e-08 -1.1987986e-08 1.8794315e-08 -507.00167 0 Loop time of 0.73856 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.001619809 -507.001672696 -507.001672696 Force two-norm initial, final = 0.120315 4.50194e-11 Force max component initial, final = 0.0951062 2.8398e-11 Final line search alpha, max atom move = 1 2.8398e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6479 | 0.6479 | 0.6479 | 0.0 | 87.73 Neigh | 0.0049322 | 0.0049322 | 0.0049322 | 0.0 | 0.67 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 2.80 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.06421 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901249 -507.03174 -507.03174 -3.8135771 213.34965 -12.8442 -211.94618 -507.03174 0 901300 -507.03203 -507.03203 7.912944 18.097656 13.706732 -8.0655568 -507.03203 0 901400 -507.03205 -507.03205 -5.6843337 -7.0792736 -7.5897872 -2.3839402 -507.03205 0 901500 -507.03205 -507.03205 -0.16121469 0.73781687 2.1325736 -3.3540345 -507.03205 0 901600 -507.03205 -507.03205 -0.80127429 -0.63632472 -0.59972093 -1.1677772 -507.03205 0 901700 -507.03205 -507.03205 0.014291769 0.092131138 -0.074315625 0.025059793 -507.03205 0 901800 -507.03205 -507.03205 -0.00016564078 -0.00016138994 -0.00017302081 -0.00016251158 -507.03205 0 901900 -507.03205 -507.03205 6.5499618e-06 5.5243968e-06 6.7691278e-06 7.3563609e-06 -507.03205 0 902000 -507.03205 -507.03205 2.8094892e-08 3.9373818e-08 1.9172458e-08 2.5738401e-08 -507.03205 0 902100 -507.03205 -507.03205 -2.0781038e-09 -6.8229071e-09 -6.8621092e-09 7.4507048e-09 -507.03205 0 902107 -507.03205 -507.03205 -1.8742144e-08 -2.6983794e-08 -3.2294529e-08 3.051892e-09 -507.03205 0 Loop time of 0.901329 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.031742158 -507.032054338 -507.032054338 Force two-norm initial, final = 0.248952 3.4018e-11 Force max component initial, final = 0.168784 2.55472e-11 Final line search alpha, max atom move = 1 2.55472e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74121 | 0.74121 | 0.74121 | 0.0 | 82.24 Neigh | 0.057936 | 0.057936 | 0.057936 | 0.0 | 6.43 Comm | 0.027547 | 0.027547 | 0.027547 | 0.0 | 3.06 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.07362 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 115 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 : 902107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902107 -507.08282 -507.08282 4.3398715 360.58624 -4.061887 -343.50474 -507.08282 0 902200 -507.08358 -507.08358 2.983306 -1.5919264 6.3691619 4.1726825 -507.08358 0 902300 -507.08359 -507.08359 0.48770871 0.51960978 0.37732937 0.56618698 -507.08359 0 902400 -507.08359 -507.08359 0.037912338 0.098570579 0.06829613 -0.053129696 -507.08359 0 902500 -507.08359 -507.08359 -0.00039201723 -0.00039208899 -0.00039213422 -0.00039182849 -507.08359 0 902600 -507.08359 -507.08359 -1.0358502e-09 1.8511883e-09 -1.3321528e-08 8.362789e-09 -507.08359 0 902658 -507.08359 -507.08359 1.9607951e-09 7.9336785e-09 -2.9443444e-09 8.9305112e-10 -507.08359 0 Loop time of 0.549482 on 1 procs for 551 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 = -507.082823063 -507.083585126 -507.083585126 Force two-norm initial, final = 0.409698 7.45435e-12 Force max component initial, final = 0.285231 6.27409e-12 Final line search alpha, max atom move = 1 6.27409e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46985 | 0.46985 | 0.46985 | 0.0 | 85.51 Neigh | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.10 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 2.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.10 Other | | 0.046 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902658 -507.15514 -507.15514 15.511299 507.81435 10.736164 -472.01662 -507.15514 0 902700 -507.1564 -507.1564 -17.217694 -2.551161 -41.394625 -7.7072954 -507.1564 0 902800 -507.15651 -507.15651 -0.74669013 -1.8514867 0.80431603 -1.1928997 -507.15651 0 902900 -507.15651 -507.15651 -0.043210262 -0.1074874 -0.084749593 0.062606207 -507.15651 0 903000 -507.15651 -507.15651 -0.0070817985 0.0030709849 -0.010122542 -0.014193838 -507.15651 0 903047 -507.15651 -507.15651 7.4634684e-05 -0.0033621295 -0.0031093351 0.0066953686 -507.15651 0 Loop time of 0.424894 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.155138269 -507.156505845 -507.156505845 Force two-norm initial, final = 0.568725 6.43351e-06 Force max component initial, final = 0.401625 5.2954e-06 Final line search alpha, max atom move = 1 5.2954e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 81.23 Neigh | 0.031919 | 0.031919 | 0.031919 | 0.0 | 7.51 Comm | 0.013083 | 0.013083 | 0.013083 | 0.0 | 3.08 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.08 Other | | 0.03429 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903047 -507.24734 -507.24734 13.897419 610.43489 31.227165 -599.9698 -507.24734 0 903100 -507.24942 -507.24942 -0.56142455 2.5662664 10.253475 -14.504015 -507.24942 0 903200 -507.24947 -507.24947 10.760131 -0.37536976 10.357243 22.298521 -507.24947 0 903300 -507.24947 -507.24947 0.70557947 0.24594954 2.5222408 -0.65145191 -507.24947 0 903400 -507.24947 -507.24947 0.12640175 0.11589088 -0.18591614 0.4492305 -507.24947 0 903500 -507.24947 -507.24947 -0.00034667069 -0.00064423857 -0.00034834748 -4.7426029e-05 -507.24947 0 903600 -507.24947 -507.24947 8.0762341e-07 -1.587341e-05 9.2950306e-06 9.0012492e-06 -507.24947 0 903700 -507.24947 -507.24947 -1.6701542e-09 1.5901397e-08 -2.0763191e-08 -1.486681e-10 -507.24947 0 903790 -507.24947 -507.24947 -1.2235345e-08 -2.6266291e-08 9.0510595e-09 -1.9490803e-08 -507.24947 0 Loop time of 0.811331 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.247338202 -507.24947349 -507.24947349 Force two-norm initial, final = 0.703186 2.69733e-11 Force max component initial, final = 0.48269 2.07612e-11 Final line search alpha, max atom move = 1 2.07612e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68372 | 0.68372 | 0.68372 | 0.0 | 84.27 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 4.19 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 2.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.06851 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903790 -507.35723 -507.35723 -17.776248 645.22796 50.514933 -749.07164 -507.35723 0 903800 -507.35958 -507.35958 -75.694594 -52.06364 -168.03453 -6.9856174 -507.35958 0 903900 -507.36038 -507.36038 10.52016 9.3997775 12.264625 9.8960772 -507.36038 0 904000 -507.36039 -507.36039 -0.1064454 -0.73615005 -1.0768198 1.4936336 -507.36039 0 904100 -507.36039 -507.36039 0.59486778 0.48213013 0.79400829 0.5084649 -507.36039 0 904200 -507.36039 -507.36039 0.0030130967 0.00036773648 -0.00079814504 0.0094696988 -507.36039 0 904300 -507.36039 -507.36039 -1.2068943e-07 -1.3010271e-07 -1.2248624e-07 -1.0947936e-07 -507.36039 0 904343 -507.36039 -507.36039 -1.7255204e-08 -2.8844034e-08 -5.877361e-09 -1.7044218e-08 -507.36039 0 Loop time of 0.62369 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.357234174 -507.360393316 -507.360393316 Force two-norm initial, final = 0.815635 2.87984e-11 Force max component initial, final = 0.59218 2.27923e-11 Final line search alpha, max atom move = 1 2.27923e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5064 | 0.5064 | 0.5064 | 0.0 | 81.19 Neigh | 0.047627 | 0.047627 | 0.047627 | 0.0 | 7.64 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.09 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.04975 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904343 -507.4827 -507.4827 -96.59643 603.64514 66.211288 -959.64572 -507.4827 0 904400 -507.48721 -507.48721 102.43747 55.221958 175.42364 76.666827 -507.48721 0 904500 -507.48737 -507.48737 5.6916981 -5.7992226 2.0439394 20.830377 -507.48737 0 904600 -507.48737 -507.48737 -0.012502797 -0.23755644 0.11482461 0.085223446 -507.48737 0 904700 -507.48737 -507.48737 0.019413423 -0.026166407 -0.015424335 0.09983101 -507.48737 0 904800 -507.48737 -507.48737 0.012367154 0.0083732603 0.01621001 0.012518193 -507.48737 0 904900 -507.48737 -507.48737 -0.00014140019 -0.00016344552 0.00061087876 -0.00087163382 -507.48737 0 905000 -507.48737 -507.48737 -6.8456556e-06 -2.015272e-05 -3.9472838e-06 3.5630373e-06 -507.48737 0 905100 -507.48737 -507.48737 2.3742653e-08 -1.1029821e-07 4.9659297e-08 1.3186687e-07 -507.48737 0 905110 -507.48737 -507.48737 -3.5193301e-09 2.2287633e-08 -1.0351564e-08 -2.249406e-08 -507.48737 0 Loop time of 0.801941 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.482697319 -507.487368428 -507.487368428 Force two-norm initial, final = 0.938405 3.02553e-11 Force max component initial, final = 0.75845 1.77794e-11 Final line search alpha, max atom move = 1 1.77794e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68509 | 0.68509 | 0.68509 | 0.0 | 85.43 Neigh | 0.024952 | 0.024952 | 0.024952 | 0.0 | 3.11 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 2.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.06777 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905110 -507.62279 -507.62279 -203.73159 515.00951 78.562234 -1204.7665 -507.62279 0 905200 -507.62931 -507.62931 22.167617 17.15012 5.1336766 44.219054 -507.62931 0 905300 -507.62933 -507.62933 2.4401695 1.1678487 5.187438 0.96522177 -507.62933 0 905400 -507.62933 -507.62933 0.0202127 0.070460439 -0.11584946 0.10602712 -507.62933 0 905500 -507.62933 -507.62933 -0.011724915 -0.011254395 -0.012321233 -0.011599116 -507.62933 0 905600 -507.62933 -507.62933 -0.00097983645 -0.00030052111 -0.0013485176 -0.0012904707 -507.62933 0 905617 -507.62933 -507.62933 2.4025641e-06 -4.4773698e-05 2.9749225e-05 2.2232165e-05 -507.62933 0 Loop time of 0.565761 on 1 procs for 507 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 = -507.62279288 -507.629327338 -507.629327338 Force two-norm initial, final = 1.08474 4.76296e-08 Force max component initial, final = 0.951866 3.53549e-08 Final line search alpha, max atom move = 1 3.53549e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4681 | 0.4681 | 0.4681 | 0.0 | 82.74 Neigh | 0.033348 | 0.033348 | 0.033348 | 0.0 | 5.89 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 3.00 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04671 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905617 -507.77734 -507.77734 -311.80915 389.25873 70.470682 -1395.1569 -507.77734 0 905700 -507.78525 -507.78525 -47.998354 -63.975317 -11.933432 -68.086314 -507.78525 0 905800 -507.78544 -507.78544 8.6461209 2.2972097 1.1956594 22.445494 -507.78544 0 905900 -507.78545 -507.78545 2.4594777 7.1155331 10.6136 -10.3507 -507.78545 0 906000 -507.78545 -507.78545 2.107007 1.3081671 4.9834422 0.02941167 -507.78545 0 906100 -507.78545 -507.78545 0.13090936 0.017502851 0.37097206 0.0042531727 -507.78545 0 906200 -507.78545 -507.78545 0.24330576 0.6022727 0.27026579 -0.14262122 -507.78545 0 906300 -507.78545 -507.78545 0.079402991 0.22767838 -0.07064991 0.0811805 -507.78545 0 906400 -507.78545 -507.78545 -0.00024240324 -0.0026101678 -0.0028550433 0.0047380014 -507.78545 0 906500 -507.78545 -507.78545 -0.00014092334 -0.00022214844 -0.00010038849 -0.00010023309 -507.78545 0 906600 -507.78545 -507.78545 -5.9122245e-06 -2.0192177e-05 -3.0207625e-06 5.4762662e-06 -507.78545 0 906700 -507.78545 -507.78545 -1.681355e-07 -1.3247736e-07 -3.1752867e-07 -5.4400454e-08 -507.78545 0 906800 -507.78545 -507.78545 -4.6663044e-09 -1.114278e-08 2.5876907e-09 -5.443824e-09 -507.78545 0 906826 -507.78545 -507.78545 -1.976497e-09 -1.3893788e-09 -3.6183411e-09 -9.2177114e-10 -507.78545 0 Loop time of 1.36323 on 1 procs for 1209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.777338081 -507.785453671 -507.785453671 Force two-norm initial, final = 1.19952 4.52851e-12 Force max component initial, final = 1.10186 2.85656e-12 Final line search alpha, max atom move = 1 2.85656e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 79.28 Neigh | 0.13066 | 0.13066 | 0.13066 | 0.0 | 9.58 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 3.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.09 Other | | 0.1071 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 270 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906826 -507.94491 -507.94491 -385.79889 224.09544 58.233985 -1439.7261 -507.94491 0 906900 -507.95236 -507.95236 -48.10894 -73.479281 -62.817567 -8.0299719 -507.95236 0 907000 -507.95253 -507.95253 10.759787 -3.0146271 15.828516 19.465472 -507.95253 0 907100 -507.95254 -507.95254 2.1271129 -3.121519 0.69326666 8.809591 -507.95254 0 907200 -507.95254 -507.95254 -2.9014904 -1.6275616 -6.0689453 -1.0079642 -507.95254 0 907300 -507.95254 -507.95254 -0.12519147 0.40620205 0.10294756 -0.88472403 -507.95254 0 907400 -507.95254 -507.95254 -0.0068442269 -0.0095515646 -0.0051062915 -0.0058748245 -507.95254 0 907500 -507.95254 -507.95254 0.0012370829 0.0041947749 -0.0022881133 0.0018045871 -507.95254 0 907600 -507.95254 -507.95254 -4.1337054e-08 -1.1633213e-07 -8.3920623e-08 7.6241594e-08 -507.95254 0 907700 -507.95254 -507.95254 4.8307786e-08 -3.5934281e-08 3.6382829e-08 1.4447481e-07 -507.95254 0 907773 -507.95254 -507.95254 -6.4013396e-09 -1.6989109e-08 -1.2202632e-08 9.9877219e-09 -507.95254 0 Loop time of 1.06706 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.944914614 -507.95254494 -507.95254494 Force two-norm initial, final = 1.20788 1.93719e-11 Force max component initial, final = 1.13657 1.34053e-11 Final line search alpha, max atom move = 1 1.34053e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87032 | 0.87032 | 0.87032 | 0.0 | 81.56 Neigh | 0.075669 | 0.075669 | 0.075669 | 0.0 | 7.09 Comm | 0.032708 | 0.032708 | 0.032708 | 0.0 | 3.07 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.09 Other | | 0.08722 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 158 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 : 907773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907773 -508.11212 -508.11212 -265.7662 158.23045 185.09515 -1140.6242 -508.11212 0 907800 -508.11555 -508.11555 144.09492 145.93046 131.60053 154.75376 -508.11555 0 907900 -508.11598 -508.11598 -8.1586844 9.7696392 8.908549 -43.154241 -508.11598 0 908000 -508.11603 -508.11603 -5.4765205 -0.86811741 -1.0853145 -14.47613 -508.11603 0 908100 -508.11604 -508.11604 -2.1438283 -5.007024 -4.9704662 3.5460054 -508.11604 0 908200 -508.11604 -508.11604 0.73881744 0.14584499 -0.32301852 2.3936259 -508.11604 0 908300 -508.11604 -508.11604 0.079568998 0.15145155 0.10175228 -0.014496828 -508.11604 0 908400 -508.11604 -508.11604 0.029586039 -0.040319221 0.065417179 0.063660159 -508.11604 0 908500 -508.11604 -508.11604 -4.1572693e-06 0.00015888506 -0.00013635005 -3.5006811e-05 -508.11604 0 908600 -508.11604 -508.11604 -6.9046537e-08 -1.1852124e-06 -1.1349095e-06 2.1129822e-06 -508.11604 0 908700 -508.11604 -508.11604 1.7055895e-10 3.8456972e-09 -3.8095866e-09 4.7556619e-10 -508.11604 0 908785 -508.11604 -508.11604 4.6950373e-09 5.7228642e-09 4.285591e-09 4.0766567e-09 -508.11604 0 Loop time of 1.21181 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.112120305 -508.116038364 -508.116038364 Force two-norm initial, final = 0.962067 6.73524e-12 Force max component initial, final = 0.900127 4.51498e-12 Final line search alpha, max atom move = 1 4.51498e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91631 | 0.91631 | 0.91631 | 0.0 | 75.62 Neigh | 0.16436 | 0.16436 | 0.16436 | 0.0 | 13.56 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 3.32 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.08 Other | | 0.08969 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 330 Dangerous builds = 260 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908785 -508.25805 -508.25805 -216.44291 -23.724757 301.42081 -927.02479 -508.25805 0 908800 -508.25998 -508.25998 -93.468671 14.571692 -107.1947 -187.78301 -508.25998 0 908900 -508.26022 -508.26022 -0.026773081 -0.084804231 0.039841368 -0.03535638 -508.26022 0 909000 -508.26022 -508.26022 -0.40472162 -1.3371793 0.51015397 -0.38713952 -508.26022 0 909100 -508.26022 -508.26022 0.0025273755 -0.0050292412 0.00815251 0.0044588576 -508.26022 0 909200 -508.26022 -508.26022 5.7945658e-08 1.4641225e-06 1.1060576e-06 -2.3963431e-06 -508.26022 0 909300 -508.26022 -508.26022 2.0114965e-07 3.2276817e-07 1.9445089e-07 8.622988e-08 -508.26022 0 909320 -508.26022 -508.26022 7.8802768e-09 1.0523389e-08 7.9423423e-09 5.1750989e-09 -508.26022 0 Loop time of 0.578912 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.258054874 -508.260223325 -508.260223325 Force two-norm initial, final = 0.796291 1.50914e-11 Force max component initial, final = 0.731434 8.30202e-12 Final line search alpha, max atom move = 1 8.30202e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49988 | 0.49988 | 0.49988 | 0.0 | 86.35 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 2.34 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 2.80 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.04859 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909320 -508.37618 -508.37618 -272.29141 -320.90527 352.60178 -848.57073 -508.37618 0 909400 -508.37787 -508.37787 -14.128303 -20.130928 -5.6157083 -16.638272 -508.37787 0 909500 -508.37789 -508.37789 -5.2427639 -6.6232827 -4.1305408 -4.9744682 -508.37789 0 909600 -508.37789 -508.37789 -0.69008723 -0.56812386 -0.73611591 -0.76602191 -508.37789 0 909700 -508.37789 -508.37789 -0.00022674798 -0.0016251356 0.00091447265 3.0418994e-05 -508.37789 0 909800 -508.37789 -508.37789 -5.9394088e-05 -9.6107813e-05 -2.2768941e-05 -5.9305511e-05 -508.37789 0 909900 -508.37789 -508.37789 1.7174511e-07 -1.4910295e-07 4.6361168e-07 2.0072661e-07 -508.37789 0 909961 -508.37789 -508.37789 -3.9563135e-09 -4.833431e-09 1.782726e-10 -7.2137822e-09 -508.37789 0 Loop time of 0.711076 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.376180062 -508.377887391 -508.377887391 Force two-norm initial, final = 0.786975 9.30221e-12 Force max component initial, final = 0.669451 5.69168e-12 Final line search alpha, max atom move = 1 5.69168e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5976 | 0.5976 | 0.5976 | 0.0 | 84.04 Neigh | 0.033441 | 0.033441 | 0.033441 | 0.0 | 4.70 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.05862 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909961 -508.46456 -508.46456 -302.72383 -551.93273 380.76652 -737.00528 -508.46456 0 910000 -508.46587 -508.46587 15.984432 11.958797 26.966696 9.0278036 -508.46587 0 910100 -508.46592 -508.46592 1.6455196 2.529689 0.60325706 1.8036127 -508.46592 0 910200 -508.46592 -508.46592 0.19470368 0.095631857 0.38666734 0.10181185 -508.46592 0 910300 -508.46592 -508.46592 0.14798445 0.14501971 0.28318375 0.015749906 -508.46592 0 910400 -508.46592 -508.46592 0.033687825 0.032482283 0.031389882 0.037191309 -508.46592 0 910500 -508.46592 -508.46592 1.8264303e-05 1.7422113e-05 2.7748114e-05 9.6226817e-06 -508.46592 0 910600 -508.46592 -508.46592 1.4710153e-07 2.0704169e-07 1.4077687e-07 9.3486035e-08 -508.46592 0 910700 -508.46592 -508.46592 1.1860641e-08 1.3181307e-08 -3.2917079e-09 2.5692323e-08 -508.46592 0 910787 -508.46592 -508.46592 -4.1506426e-10 -1.8924535e-09 -9.9173165e-10 1.6389924e-09 -508.46592 0 Loop time of 0.893229 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.464564919 -508.465924588 -508.465924588 Force two-norm initial, final = 0.799242 3.56457e-12 Force max component initial, final = 0.581348 1.49283e-12 Final line search alpha, max atom move = 1 1.49283e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77307 | 0.77307 | 0.77307 | 0.0 | 86.55 Neigh | 0.019282 | 0.019282 | 0.019282 | 0.0 | 2.16 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 2.80 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.07489 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910787 -508.52102 -508.52102 -243.53262 -635.67784 417.79869 -512.71871 -508.52102 0 910800 -508.52166 -508.52166 -19.726937 17.268669 -40.185085 -36.264395 -508.52166 0 910900 -508.52179 -508.52179 -10.604085 -7.8949388 -7.2332176 -16.684097 -508.52179 0 911000 -508.52179 -508.52179 -0.74101167 -1.65534 3.0746544 -3.6423493 -508.52179 0 911100 -508.52179 -508.52179 1.3931509 1.1712185 1.0446009 1.9636334 -508.52179 0 911200 -508.52179 -508.52179 0.32808055 0.31267595 0.017498183 0.65406751 -508.52179 0 911300 -508.52179 -508.52179 -0.039027695 -0.056869277 -0.01431695 -0.045896858 -508.52179 0 911400 -508.52179 -508.52179 -0.072039096 -0.016326526 -0.12444178 -0.075348979 -508.52179 0 911500 -508.52179 -508.52179 0.00026269151 -0.0043994588 -0.0077868731 0.012974406 -508.52179 0 911600 -508.52179 -508.52179 3.8173422e-07 -1.9508752e-06 6.6690023e-06 -3.5729244e-06 -508.52179 0 911689 -508.52179 -508.52179 1.0463001e-08 5.3414278e-09 7.6737649e-09 1.8373809e-08 -508.52179 0 Loop time of 0.972677 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.52102089 -508.521790402 -508.521790402 Force two-norm initial, final = 0.7306 2.14175e-11 Force max component initial, final = 0.501336 1.4491e-11 Final line search alpha, max atom move = 1 1.4491e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83825 | 0.83825 | 0.83825 | 0.0 | 86.18 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 2.40 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 2.83 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.10 Other | | 0.08241 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911689 -508.5435 -508.5435 -103.82229 -580.86003 472.47509 -203.08193 -508.5435 0 911700 -508.54371 -508.54371 -4.2989483 -12.769771 6.0551869 -6.1822611 -508.54371 0 911800 -508.54374 -508.54374 -2.5240861 1.7443768 -9.2720519 -0.044583294 -508.54374 0 911900 -508.54374 -508.54374 -0.030219635 -0.051882848 -0.091295738 0.052519682 -508.54374 0 912000 -508.54374 -508.54374 -0.065882639 -0.087272569 -0.030917972 -0.079457375 -508.54374 0 912100 -508.54374 -508.54374 0.00098285876 0.0004882147 0.0015083853 0.00095197627 -508.54374 0 912200 -508.54374 -508.54374 -2.1893772e-07 -2.9729857e-07 -4.6491315e-08 -3.1302327e-07 -508.54374 0 912276 -508.54374 -508.54374 4.5401456e-09 6.9908376e-09 5.1347257e-09 1.4948734e-09 -508.54374 0 Loop time of 0.620554 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.543497097 -508.543739789 -508.543739789 Force two-norm initial, final = 0.613357 7.51828e-12 Force max component initial, final = 0.458041 5.51383e-12 Final line search alpha, max atom move = 1 5.51383e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53561 | 0.53561 | 0.53561 | 0.0 | 86.31 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 1.99 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05417 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912276 -508.53218 -508.53218 46.422873 -483.69474 535.23961 87.723752 -508.53218 0 912300 -508.53231 -508.53231 -6.0911943 -7.5757493 -7.5101637 -3.18767 -508.53231 0 912400 -508.53232 -508.53232 4.9681269 -0.30192285 6.6240163 8.5822871 -508.53232 0 912500 -508.53232 -508.53232 -0.027555779 -2.3000766 0.71404573 1.5033635 -508.53232 0 912600 -508.53232 -508.53232 -0.28121073 -0.47129107 -0.25152181 -0.1208193 -508.53232 0 912700 -508.53232 -508.53232 0.0028890562 0.0010171733 0.0031110425 0.004538953 -508.53232 0 912800 -508.53232 -508.53232 9.0642393e-05 0.00010809575 6.3848684e-05 9.9982747e-05 -508.53232 0 912900 -508.53232 -508.53232 4.6350063e-06 3.3159466e-06 5.2034332e-06 5.385639e-06 -508.53232 0 913000 -508.53232 -508.53232 9.886035e-08 1.1447679e-07 1.1729729e-07 6.4806966e-08 -508.53232 0 913100 -508.53232 -508.53232 -9.413002e-10 6.8527063e-09 -2.1344491e-09 -7.5421578e-09 -508.53232 0 913104 -508.53232 -508.53232 4.2977932e-10 -5.5023194e-10 -2.6769671e-09 4.516537e-09 -508.53232 0 Loop time of 0.862366 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.532180114 -508.532319245 -508.532319245 Force two-norm initial, final = 0.573455 7.33372e-12 Force max component initial, final = 0.422042 3.56134e-12 Final line search alpha, max atom move = 1 3.56134e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75792 | 0.75792 | 0.75792 | 0.0 | 87.89 Neigh | 0.0045123 | 0.0045123 | 0.0045123 | 0.0 | 0.52 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.07513 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913104 -508.48986 -508.48986 144.34813 -422.55272 590.69747 264.89965 -508.48986 0 913200 -508.49011 -508.49011 1.8064009 -0.23136209 4.158801 1.4917639 -508.49011 0 913300 -508.49011 -508.49011 1.0662009 1.4283861 1.1792596 0.59095704 -508.49011 0 913400 -508.49011 -508.49011 1.0622697 0.43862988 2.1852356 0.56294375 -508.49011 0 913500 -508.49011 -508.49011 0.4346277 0.48110092 0.30321114 0.51957105 -508.49011 0 913600 -508.49011 -508.49011 -0.025280572 -0.2282964 0.16005267 -0.0075979857 -508.49011 0 913700 -508.49011 -508.49011 -0.0067082981 -0.0071551564 0.0032744064 -0.016244144 -508.49011 0 913800 -508.49011 -508.49011 -0.013750581 0.012239517 -0.025345696 -0.028145563 -508.49011 0 913900 -508.49011 -508.49011 4.7472805e-05 0.00011852304 8.258362e-05 -5.8688245e-05 -508.49011 0 914000 -508.49011 -508.49011 -1.4173166e-08 -2.9327799e-08 -1.446569e-08 1.2739928e-09 -508.49011 0 914100 -508.49011 -508.49011 8.3861152e-09 5.7607084e-09 6.5684918e-09 1.2829145e-08 -508.49011 0 914128 -508.49011 -508.49011 1.164976e-08 8.1835561e-09 6.2079526e-09 2.055777e-08 -508.49011 0 Loop time of 1.08353 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.489861152 -508.490106792 -508.490106792 Force two-norm initial, final = 0.61126 2.27085e-11 Force max component initial, final = 0.465783 1.62106e-11 Final line search alpha, max atom move = 1 1.62106e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95177 | 0.95177 | 0.95177 | 0.0 | 87.84 Neigh | 0.0076771 | 0.0076771 | 0.0076771 | 0.0 | 0.71 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 2.73 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.09 Other | | 0.09332 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914128 -508.42088 -508.42088 188.05115 -397.81196 623.23701 338.72841 -508.42088 0 914200 -508.42119 -508.42119 12.584971 28.800415 -19.24337 28.197868 -508.42119 0 914300 -508.42119 -508.42119 0.8790268 -0.76600118 1.7977507 1.6053309 -508.42119 0 914400 -508.42119 -508.42119 0.16911428 0.24043941 -0.21098128 0.47788472 -508.42119 0 914500 -508.42119 -508.42119 -0.00075976964 0.010282049 0.011419409 -0.023980767 -508.42119 0 914600 -508.42119 -508.42119 7.9332258e-06 -2.0953036e-05 3.2738594e-05 1.201412e-05 -508.42119 0 914700 -508.42119 -508.42119 1.182502e-07 -9.0874959e-08 8.3338107e-09 4.3729173e-07 -508.42119 0 914768 -508.42119 -508.42119 -2.0211636e-09 -5.7492308e-10 -4.5221262e-09 -9.6644165e-10 -508.42119 0 Loop time of 0.646157 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.42088277 -508.421191862 -508.421191862 Force two-norm initial, final = 0.643472 7.61099e-12 Force max component initial, final = 0.491482 3.56557e-12 Final line search alpha, max atom move = 1 3.56557e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 87.19 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 1.74 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.05314 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914768 -508.33263 -508.33263 238.33569 -324.23707 616.04828 423.19587 -508.33263 0 914800 -508.33304 -508.33304 79.929914 86.617441 75.119621 78.05268 -508.33304 0 914900 -508.33308 -508.33308 0.16739443 5.8669265 -1.7397843 -3.624959 -508.33308 0 915000 -508.33308 -508.33308 1.3904446 3.2554688 1.2292672 -0.31340217 -508.33308 0 915100 -508.33308 -508.33308 0.66346588 0.98231336 -0.41648651 1.4245708 -508.33308 0 915200 -508.33308 -508.33308 -0.11332538 0.11375159 -0.18215711 -0.27157061 -508.33308 0 915300 -508.33308 -508.33308 -3.6784678e-05 -7.2574601e-05 3.6630028e-06 -4.1442435e-05 -508.33308 0 915343 -508.33308 -508.33308 -2.3769704e-05 -0.00011206122 0.00025171483 -0.00021096272 -508.33308 0 Loop time of 0.624761 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.332629727 -508.333079058 -508.333079058 Force two-norm initial, final = 0.646506 2.74496e-07 Force max component initial, final = 0.485864 1.98503e-07 Final line search alpha, max atom move = 1 1.98503e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 83.03 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 5.97 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.95 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.04958 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915343 -508.239 -508.239 353.29257 -103.17057 557.58626 605.462 -508.239 0 915400 -508.24004 -508.24004 4.2844753 -0.7847623 15.839839 -2.2016507 -508.24004 0 915500 -508.24007 -508.24007 0.0415935 0.51984995 3.5379731 -3.9330425 -508.24007 0 915600 -508.24007 -508.24007 -0.033348728 -0.064577824 -0.17900424 0.14353588 -508.24007 0 915700 -508.24007 -508.24007 -0.0022196624 0.013076412 -0.0071716525 -0.012563747 -508.24007 0 915800 -508.24007 -508.24007 -3.1099797e-07 -2.6926308e-06 -1.8218183e-06 3.5814551e-06 -508.24007 0 915900 -508.24007 -508.24007 3.0551025e-08 1.0811763e-07 2.2842103e-08 -3.9306655e-08 -508.24007 0 915966 -508.24007 -508.24007 -3.2736989e-09 -2.0247374e-09 -1.1502576e-09 -6.6461017e-09 -508.24007 0 Loop time of 0.662619 on 1 procs for 623 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 = -508.238998535 -508.240069276 -508.240069276 Force two-norm initial, final = 0.66627 7.76012e-12 Force max component initial, final = 0.477584 5.24273e-12 Final line search alpha, max atom move = 1 5.24273e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56721 | 0.56721 | 0.56721 | 0.0 | 85.60 Neigh | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.20 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 2.81 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05479 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915966 -508.15873 -508.15873 409.03215 98.635483 445.70053 682.76044 -508.15873 0 916000 -508.16019 -508.16019 -5.7296868 12.578937 12.378794 -42.146792 -508.16019 0 916100 -508.1603 -508.1603 2.0968822 2.9490383 1.1692063 2.1724021 -508.1603 0 916200 -508.16031 -508.16031 0.85673806 0.19135141 1.0892347 1.289628 -508.16031 0 916300 -508.16031 -508.16031 -0.017119366 -0.032236304 0.0074578738 -0.026579669 -508.16031 0 916400 -508.16031 -508.16031 7.2872331e-06 -6.4952098e-05 6.8324823e-05 1.8488974e-05 -508.16031 0 916500 -508.16031 -508.16031 1.5479729e-07 4.9152757e-07 -1.8187333e-09 -2.5316957e-08 -508.16031 0 916600 -508.16031 -508.16031 -1.1107961e-08 -1.1827873e-08 -9.3012352e-09 -1.2194774e-08 -508.16031 0 916684 -508.16031 -508.16031 5.7119661e-09 4.8792687e-10 3.4994237e-09 1.3148548e-08 -508.16031 0 Loop time of 0.768846 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.15873188 -508.160305205 -508.160305205 Force two-norm initial, final = 0.666328 1.08412e-11 Force max component initial, final = 0.538685 1.03749e-11 Final line search alpha, max atom move = 1 1.03749e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66432 | 0.66432 | 0.66432 | 0.0 | 86.40 Neigh | 0.017829 | 0.017829 | 0.017829 | 0.0 | 2.32 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 2.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06411 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916684 -508.10059 -508.10059 242.64788 -18.442015 290.39854 455.98711 -508.10059 0 916700 -508.10126 -508.10126 -96.323123 -118.72606 -122.56308 -47.680232 -508.10126 0 916800 -508.10136 -508.10136 -1.0612509 -1.2811676 -1.6587787 -0.24380646 -508.10136 0 916900 -508.10137 -508.10137 0.66243649 0.59543128 0.84740622 0.54447196 -508.10137 0 917000 -508.10137 -508.10137 0.59633422 -0.11366621 1.4008185 0.50185033 -508.10137 0 917100 -508.10137 -508.10137 0.06870016 0.031279905 0.058238135 0.11658244 -508.10137 0 917200 -508.10137 -508.10137 0.087727153 0.064085326 0.10142618 0.097669948 -508.10137 0 917300 -508.10137 -508.10137 0.0062954466 0.0040694471 0.0068658842 0.0079510085 -508.10137 0 917400 -508.10137 -508.10137 1.2295147e-05 -5.8669327e-05 6.614923e-05 2.9405537e-05 -508.10137 0 917500 -508.10137 -508.10137 1.0786587e-07 1.219628e-07 1.202467e-07 8.1388097e-08 -508.10137 0 917595 -508.10137 -508.10137 -1.5706616e-09 4.0958126e-09 -4.1260395e-09 -4.6817579e-09 -508.10137 0 Loop time of 0.973703 on 1 procs for 911 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 = -508.100589369 -508.101366134 -508.101366134 Force two-norm initial, final = 0.440232 6.08937e-12 Force max component initial, final = 0.359873 3.69507e-12 Final line search alpha, max atom move = 1 3.69507e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83528 | 0.83528 | 0.83528 | 0.0 | 85.78 Neigh | 0.027883 | 0.027883 | 0.027883 | 0.0 | 2.86 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.88 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.09 Other | | 0.08148 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917595 -508.06199 -508.06199 60.809396 -147.28088 141.09828 188.61079 -508.06199 0 917600 -508.06208 -508.06208 -101.0069 -192.73178 -5.8631594 -104.42576 -508.06208 0 917700 -508.06214 -508.06214 1.4050438 -1.0757468 5.8793391 -0.58846085 -508.06214 0 917800 -508.06214 -508.06214 -1.3540835 -1.275312 -0.67252571 -2.1144128 -508.06214 0 917900 -508.06214 -508.06214 -0.50750769 -0.12106574 -0.37868027 -1.0227771 -508.06214 0 918000 -508.06214 -508.06214 -0.0030671995 -0.24403475 0.083762174 0.15107098 -508.06214 0 918100 -508.06214 -508.06214 0.022747471 0.012584839 0.04108735 0.014570223 -508.06214 0 918200 -508.06214 -508.06214 -0.00017031681 9.0910361e-06 -0.00023093668 -0.00028910478 -508.06214 0 918300 -508.06214 -508.06214 -2.0091655e-07 2.8877993e-08 7.0920031e-08 -7.0254767e-07 -508.06214 0 918400 -508.06214 -508.06214 -3.1304353e-08 -2.766022e-08 -4.2768249e-08 -2.348459e-08 -508.06214 0 918500 -508.06214 -508.06214 5.0782318e-09 3.4075955e-09 -8.8861284e-11 1.1915961e-08 -508.06214 0 918544 -508.06214 -508.06214 8.6756053e-10 1.7279051e-09 4.2791989e-10 4.4685658e-10 -508.06214 0 Loop time of 0.972443 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.061985382 -508.062142762 -508.062142762 Force two-norm initial, final = 0.224172 2.2914e-12 Force max component initial, final = 0.148884 1.36413e-12 Final line search alpha, max atom move = 1 1.36413e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8551 | 0.8551 | 0.8551 | 0.0 | 87.93 Neigh | 0.0062547 | 0.0062547 | 0.0062547 | 0.0 | 0.64 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 2.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.10 Other | | 0.08322 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918544 -508.04225 -508.04225 -27.515935 -91.090218 20.058247 -11.515832 -508.04225 0 918600 -508.04226 -508.04226 -0.025735467 -1.1676238 3.520693 -2.4302755 -508.04226 0 918700 -508.04226 -508.04226 0.46966526 0.78455198 0.19137789 0.43306591 -508.04226 0 918800 -508.04226 -508.04226 0.055506993 0.06572249 0.031085841 0.069712648 -508.04226 0 918900 -508.04226 -508.04226 0.00032430168 -0.00044250213 0.0013247516 9.0655585e-05 -508.04226 0 919000 -508.04226 -508.04226 2.0766997e-05 4.6437755e-05 8.4174505e-06 7.445786e-06 -508.04226 0 919086 -508.04226 -508.04226 4.2149146e-09 -9.2203477e-09 6.5781642e-09 1.5286927e-08 -508.04226 0 Loop time of 0.555809 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042246296 -508.042261674 -508.042261674 Force two-norm initial, final = 0.0757331 1.79958e-11 Force max component initial, final = 0.0719083 1.20676e-11 Final line search alpha, max atom move = 1 1.20676e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49197 | 0.49197 | 0.49197 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.71 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04812 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919086 -508.0426 -508.0426 -105.11186 -39.423436 -100.65373 -175.2584 -508.0426 0 919100 -508.04278 -508.04278 87.261434 68.988232 115.05447 77.7416 -508.04278 0 919200 -508.04282 -508.04282 -5.3069338 4.7478364 -12.57723 -8.0914077 -508.04282 0 919300 -508.04282 -508.04282 0.056959623 0.055112107 0.22021774 -0.10445098 -508.04282 0 919400 -508.04282 -508.04282 -0.033128221 -0.052995621 -0.028047775 -0.018341267 -508.04282 0 919500 -508.04282 -508.04282 -3.19612e-05 -0.00041967736 -0.00010240124 0.000426195 -508.04282 0 919600 -508.04282 -508.04282 -2.8365013e-07 4.710947e-07 -5.2577859e-07 -7.962665e-07 -508.04282 0 919700 -508.04282 -508.04282 4.627821e-09 2.0229966e-08 2.6667758e-08 -3.3014261e-08 -508.04282 0 919800 -508.04282 -508.04282 -7.2612348e-09 -1.3564977e-08 2.0448014e-09 -1.0263529e-08 -508.04282 0 919825 -508.04282 -508.04282 3.7122243e-09 2.5665651e-09 2.6428447e-09 5.9272632e-09 -508.04282 0 Loop time of 0.775825 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042603627 -508.042821413 -508.042821413 Force two-norm initial, final = 0.172985 6.78435e-12 Force max component initial, final = 0.138349 4.67886e-12 Final line search alpha, max atom move = 1 4.67886e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67243 | 0.67243 | 0.67243 | 0.0 | 86.67 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 1.92 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 2.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06598 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919825 -508.06541 -508.06541 -234.2586 -123.86951 -246.14951 -332.75678 -508.06541 0 919900 -508.0662 -508.0662 -6.8720539 -14.444518 3.4702741 -9.6419174 -508.0662 0 920000 -508.06621 -508.06621 0.038690808 -0.61780626 1.2549885 -0.52110985 -508.06621 0 920100 -508.06621 -508.06621 -0.99679428 -0.54449705 -1.6366786 -0.80920721 -508.06621 0 920200 -508.06621 -508.06621 0.0024587071 0.049018215 0.083911405 -0.1255535 -508.06621 0 920300 -508.06621 -508.06621 -0.0003885965 0.0082403201 -0.0092293432 -0.00017676644 -508.06621 0 920400 -508.06621 -508.06621 -1.8948286e-05 -2.0906977e-05 -1.8727173e-05 -1.7210709e-05 -508.06621 0 920500 -508.06621 -508.06621 4.467743e-09 1.0516013e-07 3.5359246e-09 -9.529283e-08 -508.06621 0 920501 -508.06621 -508.06621 1.952469e-09 -4.3176145e-09 2.7539663e-09 7.4210552e-09 -508.06621 0 Loop time of 0.726726 on 1 procs for 676 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 = -508.065413911 -508.066213125 -508.066213125 Force two-norm initial, final = 0.358943 2.69947e-11 Force max component initial, final = 0.262651 5.85712e-12 Final line search alpha, max atom move = 1 5.85712e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62171 | 0.62171 | 0.62171 | 0.0 | 85.55 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.11 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 2.84 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.061 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920501 -508.11147 -508.11147 -268.04535 -56.98837 -385.02728 -362.12041 -508.11147 0 920600 -508.11252 -508.11252 -17.957036 -0.50024018 -27.896309 -25.474559 -508.11252 0 920700 -508.11253 -508.11253 -3.1072275 0.4893832 -3.4420451 -6.3690208 -508.11253 0 920800 -508.11253 -508.11253 -0.44772709 -1.9225872 0.9704064 -0.39100049 -508.11253 0 920900 -508.11253 -508.11253 -0.018663755 0.14296302 -0.20160429 0.0026500029 -508.11253 0 921000 -508.11253 -508.11253 -0.0027231949 -0.00051093714 -0.003349665 -0.0043089826 -508.11253 0 921100 -508.11253 -508.11253 2.7471158e-06 8.3262576e-06 -1.5313982e-05 1.5229072e-05 -508.11253 0 921200 -508.11253 -508.11253 7.5468572e-07 7.4483811e-07 -4.0917835e-08 1.5601369e-06 -508.11253 0 921300 -508.11253 -508.11253 -3.9394441e-09 -3.2275151e-09 -7.4398111e-10 -7.8468362e-09 -508.11253 0 921374 -508.11253 -508.11253 6.7781444e-10 5.5205163e-09 1.1300772e-08 -1.4787844e-08 -508.11253 0 Loop time of 0.970229 on 1 procs for 873 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 = -508.111473315 -508.112533394 -508.112533394 Force two-norm initial, final = 0.440642 1.55946e-11 Force max component initial, final = 0.30384 1.16686e-11 Final line search alpha, max atom move = 1 1.16686e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80755 | 0.80755 | 0.80755 | 0.0 | 83.23 Neigh | 0.053632 | 0.053632 | 0.053632 | 0.0 | 5.53 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.07953 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 112 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 : 921374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921374 -508.17002 -508.17002 -83.166716 307.06347 -485.45615 -71.107463 -508.17002 0 921400 -508.17033 -508.17033 1.9037445 6.1082562 6.6386511 -7.0356738 -508.17033 0 921500 -508.17034 -508.17034 0.20059305 1.9812959 -5.4628887 4.0833719 -508.17034 0 921600 -508.17035 -508.17035 2.0848496 3.3782194 0.88656593 1.9897634 -508.17035 0 921700 -508.17035 -508.17035 0.1487224 0.011402935 1.0003919 -0.56562768 -508.17035 0 921800 -508.17035 -508.17035 1.2196559 1.0132347 1.9881687 0.65756427 -508.17035 0 921900 -508.17035 -508.17035 -0.05067129 -0.055541549 -0.12113917 0.024666844 -508.17035 0 922000 -508.17035 -508.17035 -0.00018028503 -0.00066256267 -0.0041934763 0.0043151839 -508.17035 0 922100 -508.17035 -508.17035 -2.5852306e-06 -4.0830721e-06 6.2034383e-05 -6.5707003e-05 -508.17035 0 922200 -508.17035 -508.17035 5.3970521e-11 -7.5437615e-09 4.7086005e-09 2.9970725e-09 -508.17035 0 922300 -508.17035 -508.17035 2.171595e-10 -4.8787851e-09 1.544793e-09 3.9854706e-09 -508.17035 0 922307 -508.17035 -508.17035 8.3498786e-10 -2.5863993e-10 2.7556081e-09 7.9954156e-12 -508.17035 0 Loop time of 0.94007 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.170021404 -508.170346927 -508.170346927 Force two-norm initial, final = 0.463296 2.85085e-12 Force max component initial, final = 0.382997 2.17433e-12 Final line search alpha, max atom move = 1 2.17433e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8252 | 0.8252 | 0.8252 | 0.0 | 87.78 Neigh | 0.0078764 | 0.0078764 | 0.0078764 | 0.0 | 0.84 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 2.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.10 Other | | 0.07996 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 18 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922307 -508.22347 -508.22347 73.642847 567.18037 -538.49045 192.23862 -508.22347 0 922400 -508.22367 -508.22367 0.84745773 -0.09674248 3.1113977 -0.47228207 -508.22367 0 922500 -508.22368 -508.22368 4.2754475 3.5497519 1.7749508 7.5016397 -508.22368 0 922600 -508.22368 -508.22368 -0.73323886 -0.53182882 0.57480823 -2.242696 -508.22368 0 922700 -508.22368 -508.22368 0.25398701 0.081678726 1.1753006 -0.49501831 -508.22368 0 922800 -508.22368 -508.22368 0.0097325723 0.097406732 -0.064261797 -0.0039472188 -508.22368 0 922900 -508.22368 -508.22368 9.7337908e-05 0.000199296 -1.3998279e-06 9.411755e-05 -508.22368 0 923000 -508.22368 -508.22368 1.1398724e-05 -2.2861141e-05 -2.4839045e-06 5.9541216e-05 -508.22368 0 923100 -508.22368 -508.22368 -2.0133228e-07 5.5321071e-07 1.420022e-07 -1.2992097e-06 -508.22368 0 923200 -508.22368 -508.22368 4.891262e-08 1.0699695e-07 -7.2569171e-09 4.6997823e-08 -508.22368 0 923219 -508.22368 -508.22368 -3.1772628e-09 -3.1375213e-09 -1.4039333e-09 -4.9903338e-09 -508.22368 0 Loop time of 0.967078 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.223470536 -508.223677975 -508.223677975 Force two-norm initial, final = 0.636074 8.608e-12 Force max component initial, final = 0.447439 3.93669e-12 Final line search alpha, max atom move = 1 3.93669e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84537 | 0.84537 | 0.84537 | 0.0 | 87.41 Neigh | 0.01055 | 0.01055 | 0.01055 | 0.0 | 1.09 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 2.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.10 Other | | 0.0834 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923219 -508.26265 -508.26265 114.63768 637.35079 -554.33317 260.89542 -508.26265 0 923300 -508.26291 -508.26291 7.8802298 -0.093449573 7.3093805 16.424758 -508.26291 0 923400 -508.26291 -508.26291 0.01863217 -0.022613418 0.013129314 0.065380613 -508.26291 0 923500 -508.26291 -508.26291 -0.027060955 -0.028747697 -0.029087223 -0.023347944 -508.26291 0 923600 -508.26291 -508.26291 -5.2207168e-05 0.00026542726 0.00023068212 -0.00065273089 -508.26291 0 923700 -508.26291 -508.26291 -6.1849213e-09 -1.3996293e-09 -8.4780883e-09 -8.6770464e-09 -508.26291 0 923800 -508.26291 -508.26291 -9.4827375e-10 -1.4551429e-09 3.1413413e-10 -1.7038125e-09 -508.26291 0 923805 -508.26291 -508.26291 1.911498e-10 -8.3136526e-10 8.9789827e-10 5.0691639e-10 -508.26291 0 Loop time of 0.609973 on 1 procs for 586 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 = -508.262645843 -508.262911379 -508.262911379 Force two-norm initial, final = 0.697883 1.78893e-12 Force max component initial, final = 0.502827 7.08678e-13 Final line search alpha, max atom move = 1 7.08678e-13 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5233 | 0.5233 | 0.5233 | 0.0 | 85.79 Neigh | 0.017246 | 0.017246 | 0.017246 | 0.0 | 2.83 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.05123 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923805 -508.28317 -508.28317 76.767205 613.373 -554.90137 171.82999 -508.28317 0 923900 -508.28337 -508.28337 -2.5491717 -4.1067927 -3.1918055 -0.34891695 -508.28337 0 924000 -508.28338 -508.28338 0.32638568 -0.11638575 3.5608844 -2.4653416 -508.28338 0 924100 -508.28338 -508.28338 -0.081675248 -0.045028346 -1.1142577 0.91426029 -508.28338 0 924200 -508.28338 -508.28338 -0.19019755 -0.19672177 -0.13338102 -0.24048985 -508.28338 0 924268 -508.28338 -508.28338 0.00056136604 -0.000436338 0.00099929158 0.0011211446 -508.28338 0 Loop time of 0.509835 on 1 procs for 463 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 = -508.283167958 -508.283375813 -508.283375813 Force two-norm initial, final = 0.666796 1.17678e-05 Force max component initial, final = 0.483959 2.83248e-06 Final line search alpha, max atom move = 1 2.83248e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 85.19 Neigh | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.12 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 2.91 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.04418 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924268 -508.28236 -508.28236 -2.6522148 552.20172 -557.09536 -3.0630028 -508.28236 0 924300 -508.28251 -508.28251 -11.755484 -31.150093 -2.0949782 -2.021379 -508.28251 0 924400 -508.28252 -508.28252 0.27514351 2.5547459 -0.86163058 -0.86768483 -508.28252 0 924500 -508.28252 -508.28252 0.015390121 0.018452461 0.015959081 0.01175882 -508.28252 0 924600 -508.28252 -508.28252 -0.00032248783 -0.00091651023 -0.0041099951 0.0040590418 -508.28252 0 924700 -508.28252 -508.28252 -5.5387101e-08 -2.0162195e-07 4.311889e-06 -4.2764284e-06 -508.28252 0 924800 -508.28252 -508.28252 1.9263935e-08 -1.0267181e-08 5.5994029e-08 1.2064957e-08 -508.28252 0 924898 -508.28252 -508.28252 3.055351e-09 2.4551579e-09 1.9618954e-09 4.7489996e-09 -508.28252 0 Loop time of 0.663294 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.282361821 -508.282523023 -508.282523023 Force two-norm initial, final = 0.619065 5.42027e-12 Force max component initial, final = 0.439585 3.74727e-12 Final line search alpha, max atom move = 1 3.74727e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57387 | 0.57387 | 0.57387 | 0.0 | 86.52 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 1.99 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 2.83 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.10 Other | | 0.05666 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924898 -508.25816 -508.25816 -53.71772 495.67595 -558.24817 -98.580944 -508.25816 0 924900 -508.25827 -508.25827 -19.057185 -6.926962 -34.210086 -16.034507 -508.25827 0 925000 -508.25831 -508.25831 -0.49941384 -0.20565562 -1.3032481 0.010662207 -508.25831 0 925100 -508.25831 -508.25831 -0.1484205 -0.090291607 0.28247244 -0.63744233 -508.25831 0 925200 -508.25831 -508.25831 -0.028056606 0.011259221 -0.17358754 0.078158502 -508.25831 0 925300 -508.25831 -508.25831 -9.5004294e-05 0.019533672 -0.01639853 -0.0034201553 -508.25831 0 925306 -508.25831 -508.25831 -0.013009872 -0.01532602 -0.019433632 -0.0042699658 -508.25831 0 Loop time of 0.424879 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.258158007 -508.258313375 -508.258313375 Force two-norm initial, final = 0.595039 2.23759e-05 Force max component initial, final = 0.440494 1.5338e-05 Final line search alpha, max atom move = 1 1.5338e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37277 | 0.37277 | 0.37277 | 0.0 | 87.73 Neigh | 0.0033185 | 0.0033185 | 0.0033185 | 0.0 | 0.78 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.77 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.10 Other | | 0.03649 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925306 -508.20861 -508.20861 -53.321706 415.28668 -550.75414 -24.497658 -508.20861 0 925400 -508.20887 -508.20887 -0.25320126 -1.3822547 0.28239932 0.34025163 -508.20887 0 925500 -508.20887 -508.20887 -0.10715673 -0.23267692 0.36475981 -0.45355307 -508.20887 0 925600 -508.20887 -508.20887 -0.040500546 0.15685789 -0.06331994 -0.21503959 -508.20887 0 925700 -508.20887 -508.20887 0.041264918 0.078999961 -0.0047144303 0.049509222 -508.20887 0 925800 -508.20887 -508.20887 4.5399002e-05 -0.00011699308 -0.00054634886 0.00079953894 -508.20887 0 925900 -508.20887 -508.20887 -6.8244834e-09 -3.5129383e-07 1.0140576e-06 -6.8323722e-07 -508.20887 0 926000 -508.20887 -508.20887 -1.0954252e-08 -8.1488025e-09 -1.5422475e-08 -9.2914771e-09 -508.20887 0 926039 -508.20887 -508.20887 -2.8182432e-09 -4.3312683e-09 -2.4434849e-09 -1.6799764e-09 -508.20887 0 Loop time of 0.74394 on 1 procs for 733 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 = -508.208605426 -508.208870854 -508.208870854 Force two-norm initial, final = 0.549448 4.41614e-12 Force max component initial, final = 0.434565 3.41666e-12 Final line search alpha, max atom move = 1 3.41666e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65546 | 0.65546 | 0.65546 | 0.0 | 88.11 Neigh | 0.0024037 | 0.0024037 | 0.0024037 | 0.0 | 0.32 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.11 Other | | 0.06461 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926039 -508.13257 -508.13257 -47.605398 253.91118 -534.39201 137.66464 -508.13257 0 926100 -508.13308 -508.13308 -1.317473 -1.3786764 -2.8580658 0.2843233 -508.13308 0 926200 -508.13308 -508.13308 0.48283804 -1.6365522 5.5583873 -2.473321 -508.13308 0 926300 -508.13308 -508.13308 0.079491954 0.10413776 0.015321513 0.11901659 -508.13308 0 926400 -508.13308 -508.13308 0.03060817 -0.11364621 -0.13699992 0.34247063 -508.13308 0 926500 -508.13308 -508.13308 -1.1838872e-07 -3.8147501e-06 -1.7400367e-06 5.1996207e-06 -508.13308 0 926600 -508.13308 -508.13308 -2.5722018e-08 -1.0398489e-09 4.8300738e-08 -1.2442694e-07 -508.13308 0 926662 -508.13308 -508.13308 -1.3797374e-08 -2.3014076e-08 2.3880699e-08 -4.2258744e-08 -508.13308 0 Loop time of 0.662198 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.132572633 -508.133084531 -508.133084531 Force two-norm initial, final = 0.492338 4.24832e-11 Force max component initial, final = 0.421646 3.33403e-11 Final line search alpha, max atom move = 1 3.33403e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57233 | 0.57233 | 0.57233 | 0.0 | 86.43 Neigh | 0.013278 | 0.013278 | 0.013278 | 0.0 | 2.01 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 2.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.10 Other | | 0.05709 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926662 -508.02999 -508.02999 -45.813055 33.23707 -501.06232 330.38608 -508.02999 0 926700 -508.03085 -508.03085 13.227966 -7.30111 40.237008 6.7480016 -508.03085 0 926800 -508.03089 -508.03089 8.303011 3.1166912 -3.9157964 25.708138 -508.03089 0 926900 -508.0309 -508.0309 2.1255508 6.2291904 3.8506909 -3.7032288 -508.0309 0 927000 -508.0309 -508.0309 0.55476293 0.11015512 -1.8836476 3.4377813 -508.0309 0 927100 -508.0309 -508.0309 -0.10090746 -0.088663028 -0.11354663 -0.10051272 -508.0309 0 927200 -508.0309 -508.0309 -0.00088534091 -0.0004877955 -0.0032600794 0.0010918522 -508.0309 0 927300 -508.0309 -508.0309 -0.00033029187 -0.00067388784 -0.00035964408 4.265629e-05 -508.0309 0 927400 -508.0309 -508.0309 7.0383907e-08 2.170445e-07 2.5392007e-07 -2.5981285e-07 -508.0309 0 927455 -508.0309 -508.0309 -9.0539235e-09 -1.2004158e-08 -8.6115926e-09 -6.5460197e-09 -508.0309 0 Loop time of 0.868002 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.029994683 -508.03090258 -508.03090258 Force two-norm initial, final = 0.496949 2.46306e-11 Force max component initial, final = 0.395347 9.47118e-12 Final line search alpha, max atom move = 1 9.47118e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69686 | 0.69686 | 0.69686 | 0.0 | 80.28 Neigh | 0.073904 | 0.073904 | 0.073904 | 0.0 | 8.51 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 3.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.06901 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927455 -507.90318 -507.90318 4.1746122 -151.20945 -424.71859 588.45188 -507.90318 0 927500 -507.90498 -507.90498 44.061724 26.497153 87.801493 17.886527 -507.90498 0 927600 -507.90504 -507.90504 -0.35138427 2.3321246 -2.9303136 -0.45596384 -507.90504 0 927700 -507.90504 -507.90504 0.10363659 0.094830036 0.11466459 0.10141516 -507.90504 0 927800 -507.90504 -507.90504 0.0021226253 -0.019096547 0.025420506 4.3916758e-05 -507.90504 0 927801 -507.90504 -507.90504 -0.0012739234 -0.0010703505 -0.001153438 -0.0015979817 -507.90504 0 Loop time of 0.360077 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.903179953 -507.905041513 -507.905041513 Force two-norm initial, final = 0.618045 3.36717e-06 Force max component initial, final = 0.464306 1.26062e-06 Final line search alpha, max atom move = 1 1.26062e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29367 | 0.29367 | 0.29367 | 0.0 | 81.56 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 7.24 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 3.08 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.10 Other | | 0.0288 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927801 -507.76092 -507.76092 160.64412 -199.48977 -284.96255 966.38467 -507.76092 0 927900 -507.76549 -507.76549 42.969735 -4.8578177 54.091842 79.675181 -507.76549 0 928000 -507.76551 -507.76551 -7.5572274 -5.6339565 -15.307913 -1.7298129 -507.76551 0 928100 -507.76552 -507.76552 4.4448733 6.4485593 3.8250461 3.0610145 -507.76552 0 928200 -507.76552 -507.76552 -0.61475179 -0.80909513 -0.59964228 -0.43551796 -507.76552 0 928300 -507.76552 -507.76552 -0.00134639 -0.043649022 0.057161301 -0.017551448 -507.76552 0 928400 -507.76552 -507.76552 0.00053269615 -0.0028787491 0.0032579515 0.0012188861 -507.76552 0 928500 -507.76552 -507.76552 6.8018738e-06 8.1597358e-05 2.374691e-05 -8.4938647e-05 -507.76552 0 928600 -507.76552 -507.76552 6.5539595e-10 -2.7302501e-08 3.4010955e-08 -4.7422656e-09 -507.76552 0 928700 -507.76552 -507.76552 -6.9748313e-09 -3.0889212e-08 -4.2803688e-09 1.4245087e-08 -507.76552 0 928767 -507.76552 -507.76552 -1.4935447e-09 -2.0354449e-09 -5.3393623e-10 -1.911253e-09 -507.76552 0 Loop time of 0.963727 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.760922278 -507.76551783 -507.76551783 Force two-norm initial, final = 0.860147 2.70105e-12 Force max component initial, final = 0.762566 1.60676e-12 Final line search alpha, max atom move = 1 1.60676e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81408 | 0.81408 | 0.81408 | 0.0 | 84.47 Neigh | 0.038841 | 0.038841 | 0.038841 | 0.0 | 4.03 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 2.98 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.09 Other | | 0.08105 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928767 -507.62135 -507.62135 288.30754 -240.06347 -161.65712 1266.6432 -507.62135 0 928800 -507.62881 -507.62881 -12.048918 21.969163 143.71653 -201.83244 -507.62881 0 928900 -507.62926 -507.62926 1.0987026 0.81879895 3.0667221 -0.58941319 -507.62926 0 929000 -507.62926 -507.62926 1.193291 2.4043085 -0.0037738628 1.1793384 -507.62926 0 929100 -507.62926 -507.62926 0.434906 -0.021999602 0.9370511 0.3896665 -507.62926 0 929200 -507.62926 -507.62926 0.015076641 -0.069685378 0.00096464322 0.11395066 -507.62926 0 929300 -507.62926 -507.62926 -0.00021049511 -0.0001387391 -0.00036361613 -0.00012913008 -507.62926 0 929400 -507.62926 -507.62926 -2.3529245e-07 1.7597297e-05 -5.3850507e-05 3.5547332e-05 -507.62926 0 929500 -507.62926 -507.62926 5.1141456e-07 5.4099802e-07 5.6152953e-07 4.3171612e-07 -507.62926 0 929600 -507.62926 -507.62926 1.3259816e-09 -6.2006536e-10 2.6742742e-09 1.9237359e-09 -507.62926 0 929618 -507.62926 -507.62926 9.6239881e-10 7.5258767e-09 -2.5136297e-09 -2.1250506e-09 -507.62926 0 Loop time of 0.85568 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621348721 -507.629261612 -507.629261612 Force two-norm initial, final = 1.08838 7.16131e-12 Force max component initial, final = 0.999777 5.94382e-12 Final line search alpha, max atom move = 1 5.94382e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7297 | 0.7297 | 0.7297 | 0.0 | 85.28 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 3.08 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 2.95 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.07341 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 59 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 : 929618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929618 -507.4965 -507.4965 194.7539 -416.51878 -157.9582 1158.7387 -507.4965 0 929700 -507.50342 -507.50342 -25.688623 -57.367977 -21.371599 1.6737055 -507.50342 0 929800 -507.50345 -507.50345 1.2144563 1.2027762 1.2082295 1.2323634 -507.50345 0 929900 -507.50345 -507.50345 0.037038167 0.092373766 0.45254765 -0.43380692 -507.50345 0 930000 -507.50345 -507.50345 0.45536266 1.0252446 0.52079431 -0.1799509 -507.50345 0 930100 -507.50345 -507.50345 0.0053372773 -0.037423846 0.049470066 0.0039656128 -507.50345 0 930200 -507.50345 -507.50345 9.544732e-05 -2.5649498e-05 0.0001759729 0.00013601856 -507.50345 0 930243 -507.50345 -507.50345 -1.6459269e-06 -6.9216121e-06 3.2583684e-06 -1.2745369e-06 -507.50345 0 Loop time of 0.62655 on 1 procs for 625 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 = -507.496496566 -507.503452951 -507.503452951 Force two-norm initial, final = 1.03913 1.54915e-08 Force max component initial, final = 0.915039 5.46917e-09 Final line search alpha, max atom move = 1 5.46917e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 84.50 Neigh | 0.023868 | 0.023868 | 0.023868 | 0.0 | 3.81 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.10 Other | | 0.05369 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930243 -507.5035 -507.5035 0.15370231 -0.040919124 0.66543505 -0.16340898 -507.5035 0 930300 -507.5035 -507.5035 0.00068918303 0.00091578125 0.00062837809 0.00052338975 -507.5035 0 930400 -507.5035 -507.5035 3.1039089e-07 1.8923566e-07 3.8451565e-07 3.5742138e-07 -507.5035 0 930500 -507.5035 -507.5035 -1.462505e-10 -1.7058953e-09 -4.2848317e-09 5.5519755e-09 -507.5035 0 930515 -507.5035 -507.5035 -3.3253662e-10 4.0993247e-09 -1.4478211e-09 -3.6491135e-09 -507.5035 0 Loop time of 0.267489 on 1 procs for 272 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 = -507.50349831 -507.503498311 -507.503498311 Force two-norm initial, final = 0.000545799 5.38318e-12 Force max component initial, final = 0.000525712 3.23858e-12 Final line search alpha, max atom move = 1 3.23858e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.236 | 0.236 | 0.236 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075269 | 0.0075269 | 0.0075269 | 0.0 | 2.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.11 Other | | 0.0236 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930515 -507.38262 -507.38262 90.909509 -545.79606 -143.36525 961.88984 -507.38262 0 930600 -507.38781 -507.38781 15.480892 54.965476 -6.4727352 -2.0500653 -507.38781 0 930700 -507.38786 -507.38786 1.9277784 -0.4873133 -6.472659 12.743307 -507.38786 0 930800 -507.38786 -507.38786 -0.1632306 -0.42057243 -0.3616347 0.29251535 -507.38786 0 930900 -507.38786 -507.38786 0.31970538 -1.0528743 1.0927275 0.91926293 -507.38786 0 931000 -507.38786 -507.38786 0.40188087 0.48310778 0.1154977 0.60703714 -507.38786 0 931100 -507.38786 -507.38786 0.0041891146 0.0090449157 -0.00870325 0.012225678 -507.38786 0 931200 -507.38786 -507.38786 0.0011252442 0.0015502708 0.0020543485 -0.0002288866 -507.38786 0 931300 -507.38786 -507.38786 -2.1553881e-06 -2.4917095e-06 -2.2504181e-06 -1.7240366e-06 -507.38786 0 931400 -507.38786 -507.38786 -1.4980061e-08 -5.2130055e-08 1.9403144e-08 -1.2213272e-08 -507.38786 0 931455 -507.38786 -507.38786 -1.5479511e-09 -4.0128528e-10 -2.3731584e-09 -1.8694095e-09 -507.38786 0 Loop time of 0.987026 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.38261575 -507.387856875 -507.387856875 Force two-norm initial, final = 0.931763 2.63439e-12 Force max component initial, final = 0.759919 1.87531e-12 Final line search alpha, max atom move = 1 1.87531e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83789 | 0.83789 | 0.83789 | 0.0 | 84.89 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 3.41 Comm | 0.029086 | 0.029086 | 0.029086 | 0.0 | 2.95 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.08528 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931455 -507.27957 -507.27957 4.5690135 -628.8563 -121.89809 764.46143 -507.27957 0 931500 -507.28309 -507.28309 -131.16338 -220.20242 -179.2226 5.9348863 -507.28309 0 931600 -507.28328 -507.28328 -1.0348669 -3.9388495 -0.88238736 1.7166362 -507.28328 0 931700 -507.28329 -507.28329 0.090142775 0.03296235 0.16063897 0.076827003 -507.28329 0 931800 -507.28329 -507.28329 -0.0029998996 -0.034391703 0.031459009 -0.0060670041 -507.28329 0 931900 -507.28329 -507.28329 -1.9760428e-05 -0.00015167827 -4.0842565e-05 0.00013323955 -507.28329 0 932000 -507.28329 -507.28329 1.0199751e-08 -1.1971809e-07 1.3811486e-08 1.3650586e-07 -507.28329 0 932079 -507.28329 -507.28329 -5.0181461e-09 -1.3918819e-08 9.7187834e-10 -2.1074981e-09 -507.28329 0 Loop time of 0.664743 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.279569001 -507.283286016 -507.283286016 Force two-norm initial, final = 0.829663 1.85973e-11 Force max component initial, final = 0.604166 1.10057e-11 Final line search alpha, max atom move = 1 1.10057e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55774 | 0.55774 | 0.55774 | 0.0 | 83.90 Neigh | 0.030782 | 0.030782 | 0.030782 | 0.0 | 4.63 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 2.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.05575 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932079 -507.18925 -507.18925 -56.550723 -650.35034 -104.31173 585.0099 -507.18925 0 932100 -507.19148 -507.19148 -19.285593 -33.641192 -67.817661 43.602073 -507.19148 0 932200 -507.19173 -507.19173 -0.92204107 -2.7137224 2.0732553 -2.1256562 -507.19173 0 932300 -507.19173 -507.19173 0.502846 0.76366376 0.74244624 0.0024279897 -507.19173 0 932400 -507.19173 -507.19173 0.20233227 0.38277764 -0.15388755 0.37810673 -507.19173 0 932500 -507.19173 -507.19173 -0.0027959875 -0.0029600756 -0.0030117599 -0.002416127 -507.19173 0 932600 -507.19173 -507.19173 -4.2825679e-07 -6.6590439e-07 -3.465785e-07 -2.7228748e-07 -507.19173 0 932677 -507.19173 -507.19173 -3.8925294e-08 -4.1901105e-08 -2.3287536e-08 -5.1587243e-08 -507.19173 0 Loop time of 0.634493 on 1 procs for 598 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 = -507.189245907 -507.191734945 -507.191734945 Force two-norm initial, final = 0.728712 5.81677e-11 Force max component initial, final = 0.514135 4.07802e-11 Final line search alpha, max atom move = 1 4.07802e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52496 | 0.52496 | 0.52496 | 0.0 | 82.74 Neigh | 0.037447 | 0.037447 | 0.037447 | 0.0 | 5.90 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.09 Other | | 0.05228 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932677 -507.11393 -507.11393 -81.061421 -589.02424 -90.364233 436.20421 -507.11393 0 932700 -507.11539 -507.11539 -46.66859 -34.589896 -32.637812 -72.778061 -507.11539 0 932800 -507.1155 -507.1155 -2.3410904 -1.7176022 -2.2495798 -3.0560891 -507.1155 0 932900 -507.1155 -507.1155 -1.3305746 -2.0012019 0.28544089 -2.2759629 -507.1155 0 933000 -507.11551 -507.11551 -1.0657817 -1.6957211 -1.1819152 -0.31970873 -507.11551 0 933100 -507.11551 -507.11551 0.54082897 -0.62953736 0.16692845 2.0850958 -507.11551 0 933200 -507.11551 -507.11551 0.19610752 0.23505645 0.34318529 0.010080808 -507.11551 0 933269 -507.11551 -507.11551 -0.023255385 -0.034564349 -0.031729965 -0.0034718397 -507.11551 0 Loop time of 0.61697 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.113933206 -507.115506623 -507.115506623 Force two-norm initial, final = 0.608899 3.96457e-05 Force max component initial, final = 0.465762 2.73406e-05 Final line search alpha, max atom move = 1 2.73406e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52811 | 0.52811 | 0.52811 | 0.0 | 85.60 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.88 Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 2.89 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.05246 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933269 -507.05578 -507.05578 -67.323952 -443.88785 -79.790813 321.70681 -507.05578 0 933300 -507.05667 -507.05667 -12.038136 24.103895 -32.501878 -27.716424 -507.05667 0 933400 -507.05671 -507.05671 0.080924413 -0.51618841 0.29843039 0.46053126 -507.05671 0 933500 -507.05671 -507.05671 0.038910829 -0.042169912 0.17245186 -0.013549463 -507.05671 0 933600 -507.05671 -507.05671 -0.0036235986 0.027585771 0.074281368 -0.11273793 -507.05671 0 933700 -507.05671 -507.05671 0.00049828545 0.0004400852 0.00054576407 0.00050900708 -507.05671 0 933800 -507.05671 -507.05671 1.1497941e-07 1.2772347e-07 1.0494839e-07 1.1226638e-07 -507.05671 0 933900 -507.05671 -507.05671 4.8293753e-08 2.2816791e-08 4.8511372e-08 7.3553097e-08 -507.05671 0 933985 -507.05671 -507.05671 -5.0388954e-10 -1.0099282e-09 4.0074322e-10 -9.024837e-10 -507.05671 0 Loop time of 0.786072 on 1 procs for 716 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 = -507.055782261 -507.056709957 -507.056709957 Force two-norm initial, final = 0.458066 6.00378e-12 Force max component initial, final = 0.35106 1.42444e-12 Final line search alpha, max atom move = 1 1.42444e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66777 | 0.66777 | 0.66777 | 0.0 | 84.95 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.42 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 2.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.09 Other | | 0.06782 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933985 -507.01615 -507.01615 -32.830275 -250.51175 -77.198258 229.21918 -507.01615 0 934000 -507.01654 -507.01654 65.744486 94.984564 133.36305 -31.11416 -507.01654 0 934100 -507.01663 -507.01663 5.2136277 4.6203799 7.2361625 3.7843407 -507.01663 0 934200 -507.01663 -507.01663 -0.095313044 -0.23431988 0.059362863 -0.11098212 -507.01663 0 934300 -507.01663 -507.01663 -0.12335731 -0.22518662 0.084565028 -0.22945032 -507.01663 0 934400 -507.01663 -507.01663 1.6217295e-05 -0.00045575519 0.0011628715 -0.00065846446 -507.01663 0 934500 -507.01663 -507.01663 1.8667769e-08 -1.8692041e-06 4.1449007e-07 1.5107174e-06 -507.01663 0 934600 -507.01663 -507.01663 -3.2767446e-08 -2.1077221e-08 -5.3334985e-08 -2.3890132e-08 -507.01663 0 934681 -507.01663 -507.01663 1.5663652e-08 3.2108334e-09 1.9636277e-08 2.4143846e-08 -507.01663 0 Loop time of 0.724765 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.016152337 -507.016626568 -507.016626568 Force two-norm initial, final = 0.291685 2.49406e-11 Force max component initial, final = 0.198151 1.90973e-11 Final line search alpha, max atom move = 1 1.90973e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62606 | 0.62606 | 0.62606 | 0.0 | 86.38 Neigh | 0.015213 | 0.015213 | 0.015213 | 0.0 | 2.10 Comm | 0.020452 | 0.020452 | 0.020452 | 0.0 | 2.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06217 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934681 -506.99487 -506.99487 -9.9925158 -88.481943 -75.784144 134.28854 -506.99487 0 934700 -506.99502 -506.99502 -17.443516 -9.2092289 -23.548542 -19.572776 -506.99502 0 934800 -506.99503 -506.99503 1.8521467 0.40544786 0.085270595 5.0657218 -506.99503 0 934900 -506.99503 -506.99503 1.370169 2.8636535 1.9624382 -0.71558475 -506.99503 0 935000 -506.99503 -506.99503 0.73571757 0.17257519 1.0803016 0.95427594 -506.99503 0 935100 -506.99503 -506.99503 -0.035917722 0.017524791 -0.12194573 -0.0033322293 -506.99503 0 935200 -506.99503 -506.99503 -2.0071888e-05 4.7137333e-05 3.1144121e-05 -0.00013849712 -506.99503 0 935300 -506.99503 -506.99503 -1.3074409e-05 -2.8972271e-06 -1.7694042e-05 -1.8631957e-05 -506.99503 0 935400 -506.99503 -506.99503 -1.0485313e-07 -5.2365792e-08 9.708037e-07 -1.2329973e-06 -506.99503 0 935500 -506.99503 -506.99503 -1.9699087e-08 3.5292029e-09 -5.230657e-08 -1.0319894e-08 -506.99503 0 935523 -506.99503 -506.99503 -1.5196156e-09 -2.4947315e-09 -4.5748406e-10 -1.6066312e-09 -506.99503 0 Loop time of 0.853005 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.994870594 -506.995031003 -506.995031003 Force two-norm initial, final = 0.151349 3.44556e-12 Force max component initial, final = 0.106233 1.97367e-12 Final line search alpha, max atom move = 1 1.97367e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74611 | 0.74611 | 0.74611 | 0.0 | 87.47 Neigh | 0.0082393 | 0.0082393 | 0.0082393 | 0.0 | 0.97 Comm | 0.023748 | 0.023748 | 0.023748 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.0739 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935523 -506.99024 -506.99024 -5.1556806 14.073999 -58.263373 28.722332 -506.99024 0 935600 -506.99025 -506.99025 -1.8384471 -3.9536196 -0.044804486 -1.5169172 -506.99025 0 935700 -506.99025 -506.99025 -0.1183153 -0.018435086 -0.20150544 -0.13500539 -506.99025 0 935800 -506.99025 -506.99025 -0.00015593636 0.00018564922 -0.00042233365 -0.00023112464 -506.99025 0 935900 -506.99025 -506.99025 3.1201792e-05 0.00047647992 0.00030041404 -0.00068328858 -506.99025 0 936000 -506.99025 -506.99025 3.8367197e-08 5.1047663e-08 -6.30543e-09 7.0359358e-08 -506.99025 0 936100 -506.99025 -506.99025 2.5299066e-08 6.0492036e-08 -6.4159497e-09 2.1821111e-08 -506.99025 0 936164 -506.99025 -506.99025 -7.072492e-11 -3.8029838e-10 5.8712658e-10 -4.1900296e-10 -506.99025 0 Loop time of 0.638027 on 1 procs for 641 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 = -506.990236804 -506.990248556 -506.990248556 Force two-norm initial, final = 0.0548798 1.92847e-12 Force max component initial, final = 0.0460942 5.17945e-13 Final line search alpha, max atom move = 1 5.17945e-13 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56143 | 0.56143 | 0.56143 | 0.0 | 87.99 Neigh | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.33 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.0561 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936164 -507.00189 -507.00189 3.4218932 121.14379 -30.347961 -80.530144 -507.00189 0 936200 -507.00194 -507.00194 -5.410013 -3.9226695 -30.85473 18.54736 -507.00194 0 936300 -507.00194 -507.00194 0.40613416 1.2647803 -0.71052277 0.66414498 -507.00194 0 936400 -507.00194 -507.00194 -0.17671676 -0.69762666 0.77874639 -0.61127001 -507.00194 0 936500 -507.00194 -507.00194 0.44315785 0.35305107 -0.10465933 1.0810818 -507.00194 0 936600 -507.00194 -507.00194 -0.0016713229 0.020817858 -0.0096713462 -0.01616048 -507.00194 0 936700 -507.00194 -507.00194 -1.3078527e-05 -9.9898198e-06 -7.7973442e-06 -2.1448418e-05 -507.00194 0 936800 -507.00194 -507.00194 -2.9296034e-08 2.2320038e-08 2.0008275e-08 -1.3021642e-07 -507.00194 0 936900 -507.00194 -507.00194 9.9739846e-09 1.3262066e-08 1.0605407e-08 6.0544804e-09 -507.00194 0 936961 -507.00194 -507.00194 -3.4541053e-10 -3.6259644e-09 -1.722272e-09 4.3120048e-09 -507.00194 0 Loop time of 0.805415 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.001885861 -507.001940379 -507.001940379 Force two-norm initial, final = 0.121551 5.02141e-12 Force max component initial, final = 0.0958424 3.41142e-12 Final line search alpha, max atom move = 1 3.41142e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70633 | 0.70633 | 0.70633 | 0.0 | 87.70 Neigh | 0.0049446 | 0.0049446 | 0.0049446 | 0.0 | 0.61 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 2.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.07073 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936961 -507.03223 -507.03223 -3.8439543 214.65746 -12.756739 -213.43258 -507.03223 0 937000 -507.03252 -507.03252 36.608641 36.56712 4.7786168 68.480187 -507.03252 0 937100 -507.03255 -507.03255 -1.6704526 6.4816533 -1.8127399 -9.6802713 -507.03255 0 937200 -507.03255 -507.03255 -2.0316721 -3.7442729 -1.6267704 -0.72397295 -507.03255 0 937300 -507.03255 -507.03255 1.0233839 1.3067135 0.818733 0.94470521 -507.03255 0 937400 -507.03255 -507.03255 0.0057039522 -0.016460596 -0.046865055 0.080437507 -507.03255 0 937500 -507.03255 -507.03255 0.00080085132 -0.00012050916 0.0015570832 0.00096597992 -507.03255 0 937600 -507.03255 -507.03255 1.4946233e-05 3.6762551e-05 7.978493e-07 7.2782978e-06 -507.03255 0 937700 -507.03255 -507.03255 9.9965439e-09 1.3210103e-08 3.3064413e-09 1.3473087e-08 -507.03255 0 937782 -507.03255 -507.03255 -1.4073907e-08 -2.0701694e-08 -1.2108526e-08 -9.4114999e-09 -507.03255 0 Loop time of 0.884375 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.032233509 -507.032549754 -507.032549754 Force two-norm initial, final = 0.250577 2.04788e-11 Force max component initial, final = 0.169818 1.63746e-11 Final line search alpha, max atom move = 1 1.63746e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72375 | 0.72375 | 0.72375 | 0.0 | 81.84 Neigh | 0.06038 | 0.06038 | 0.06038 | 0.0 | 6.83 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 3.07 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.07215 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937782 -507.08355 -507.08355 4.5824745 362.35123 -3.7490688 -344.85474 -507.08355 0 937800 -507.08422 -507.08422 12.477498 8.6086931 16.164764 12.659036 -507.08422 0 937900 -507.08432 -507.08432 4.863725 10.632084 3.7549491 0.2041416 -507.08432 0 938000 -507.08432 -507.08432 -1.3398466 -3.1641361 -2.644778 1.7893744 -507.08432 0 938100 -507.08432 -507.08432 -0.37978938 0.33216649 0.076900541 -1.5484352 -507.08432 0 938200 -507.08432 -507.08432 -0.13274447 -0.059920316 -0.14039291 -0.19792019 -507.08432 0 938300 -507.08432 -507.08432 -0.0017679526 -0.005403104 0.00055587404 -0.0004566277 -507.08432 0 938400 -507.08432 -507.08432 -0.00024876303 -0.00021587178 -0.00031968263 -0.00021073467 -507.08432 0 938500 -507.08432 -507.08432 7.5306419e-08 4.1518106e-07 -9.0119699e-09 -1.8024983e-07 -507.08432 0 938600 -507.08432 -507.08432 3.03131e-09 -1.9011088e-09 7.7235789e-10 1.0222681e-08 -507.08432 0 938672 -507.08432 -507.08432 1.7791332e-09 8.2633384e-09 -1.1030053e-08 8.1041147e-09 -507.08432 0 Loop time of 0.914884 on 1 procs for 890 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.083553464 -507.084321103 -507.084321103 Force two-norm initial, final = 0.411489 1.30345e-11 Force max component initial, final = 0.286627 8.72433e-12 Final line search alpha, max atom move = 1 8.72433e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78874 | 0.78874 | 0.78874 | 0.0 | 86.21 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.28 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 2.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.10 Other | | 0.07831 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938672 -507.1561 -507.1561 15.658443 509.2401 11.086674 -473.35145 -507.1561 0 938700 -507.15732 -507.15732 0.09105063 -22.140825 -56.039846 78.453823 -507.15732 0 938800 -507.15747 -507.15747 -1.2537941 1.2316502 -0.22917639 -4.763856 -507.15747 0 938900 -507.15747 -507.15747 0.22531329 0.14097023 0.16911836 0.36585129 -507.15747 0 939000 -507.15747 -507.15747 -0.040640124 -0.021273907 -0.046749593 -0.053896872 -507.15747 0 939100 -507.15747 -507.15747 2.4467504e-06 -4.5488631e-05 -3.7951872e-05 9.0780754e-05 -507.15747 0 939200 -507.15747 -507.15747 3.4958338e-07 2.2494786e-07 3.0294523e-07 5.2085706e-07 -507.15747 0 939300 -507.15747 -507.15747 -8.882108e-10 2.358978e-09 1.7295702e-08 -2.2319312e-08 -507.15747 0 939338 -507.15747 -507.15747 -8.3895784e-09 -6.0979423e-09 -1.2107548e-08 -6.963245e-09 -507.15747 0 Loop time of 0.672365 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.156097161 -507.157471983 -507.157471983 Force two-norm initial, final = 0.570325 1.24e-11 Force max component initial, final = 0.402751 9.57491e-12 Final line search alpha, max atom move = 1 9.57491e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56598 | 0.56598 | 0.56598 | 0.0 | 84.18 Neigh | 0.030314 | 0.030314 | 0.030314 | 0.0 | 4.51 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.05545 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 64 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 : 939338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939338 -507.2485 -507.2485 13.77466 611.19758 31.530424 -601.40403 -507.2485 0 939400 -507.25053 -507.25053 -28.93475 6.9239115 -103.77189 10.043725 -507.25053 0 939500 -507.25064 -507.25064 1.1099948 6.9873147 -6.5440029 2.8866726 -507.25064 0 939600 -507.25065 -507.25065 3.8840011 10.744259 3.1608591 -2.2531151 -507.25065 0 939700 -507.25065 -507.25065 -0.033570819 -0.3126367 0.047950981 0.16397327 -507.25065 0 939800 -507.25065 -507.25065 0.013923743 0.021118879 0.015305872 0.0053464772 -507.25065 0 939900 -507.25065 -507.25065 -2.181667e-05 -8.0001055e-05 -4.206116e-05 5.6612204e-05 -507.25065 0 940000 -507.25065 -507.25065 -5.9524327e-07 3.1920589e-07 5.4550942e-07 -2.6504451e-06 -507.25065 0 940100 -507.25065 -507.25065 3.8908056e-07 5.127019e-07 5.089335e-07 1.4560628e-07 -507.25065 0 940155 -507.25065 -507.25065 -6.8701732e-09 -8.2051579e-09 1.5009093e-09 -1.3906271e-08 -507.25065 0 Loop time of 0.872251 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.248502016 -507.250646708 -507.250646708 Force two-norm initial, final = 0.704486 1.90067e-11 Force max component initial, final = 0.483291 1.09966e-11 Final line search alpha, max atom move = 1 1.09966e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73603 | 0.73603 | 0.73603 | 0.0 | 84.38 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 4.32 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.10 Other | | 0.0722 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940155 -507.35857 -507.35857 -18.350098 645.15888 50.732775 -750.94195 -507.35857 0 940200 -507.36163 -507.36163 80.500705 52.611087 71.87236 117.01867 -507.36163 0 940300 -507.36175 -507.36175 -6.0559982 -8.0840227 -8.8998822 -1.1840899 -507.36175 0 940400 -507.36175 -507.36175 -0.81674749 0.37831612 -2.862119 0.033560418 -507.36175 0 940500 -507.36175 -507.36175 -0.25452009 0.44841104 -0.59988661 -0.61208471 -507.36175 0 940600 -507.36175 -507.36175 0.022761406 0.025390007 0.026866447 0.016027764 -507.36175 0 940700 -507.36175 -507.36175 0.023972414 0.02727554 -0.013742046 0.058383747 -507.36175 0 940800 -507.36175 -507.36175 0.01383549 0.054597746 -0.023979207 0.010887932 -507.36175 0 940900 -507.36175 -507.36175 -0.017042121 -0.017635575 -0.017805263 -0.015685524 -507.36175 0 941000 -507.36175 -507.36175 -7.0082749e-08 -5.8713881e-07 4.1883531e-07 -4.1944748e-08 -507.36175 0 941100 -507.36175 -507.36175 1.1005491e-08 6.8976956e-09 6.3319538e-09 1.9786824e-08 -507.36175 0 941178 -507.36175 -507.36175 8.1689512e-10 1.3157595e-09 1.121991e-09 1.2934846e-11 -507.36175 0 Loop time of 1.07707 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.358574802 -507.361747219 -507.361747219 Force two-norm initial, final = 0.81681 2.80207e-12 Force max component initial, final = 0.593657 1.0397e-12 Final line search alpha, max atom move = 1 1.0397e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9194 | 0.9194 | 0.9194 | 0.0 | 85.36 Neigh | 0.035594 | 0.035594 | 0.035594 | 0.0 | 3.30 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 2.87 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.10 Other | | 0.08988 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941178 -507.48419 -507.48419 -97.714061 602.80391 66.364126 -962.31022 -507.48419 0 941200 -507.4882 -507.4882 -37.329559 162.08717 -191.65463 -82.421217 -507.4882 0 941300 -507.48886 -507.48886 -1.5607258 4.3656253 -20.735253 11.68745 -507.48886 0 941400 -507.48888 -507.48888 1.0744441 0.4002171 2.2137365 0.60937864 -507.48888 0 941500 -507.48888 -507.48888 0.93493449 1.4368067 0.50793308 0.86006368 -507.48888 0 941600 -507.48889 -507.48889 -0.15928549 -0.066507172 -0.4217733 0.01042401 -507.48889 0 941700 -507.48889 -507.48889 -0.00025366064 -0.0015793002 -0.0014127658 0.0022310841 -507.48889 0 941800 -507.48889 -507.48889 0.0013715424 0.001074161 0.0014322652 0.0016082008 -507.48889 0 941900 -507.48889 -507.48889 3.0237463e-06 3.0309461e-06 3.0215696e-06 3.0187231e-06 -507.48889 0 942000 -507.48889 -507.48889 3.3801107e-08 4.2613766e-08 1.1804226e-08 4.6985328e-08 -507.48889 0 942087 -507.48889 -507.48889 8.2543392e-10 1.75281e-09 1.2447052e-09 -5.2121351e-10 -507.48889 0 Loop time of 0.997535 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.484194504 -507.488885114 -507.488885114 Force two-norm initial, final = 0.939918 3.19413e-12 Force max component initial, final = 0.760553 1.3846e-12 Final line search alpha, max atom move = 1 1.3846e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82933 | 0.82933 | 0.82933 | 0.0 | 83.14 Neigh | 0.054986 | 0.054986 | 0.054986 | 0.0 | 5.51 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 2.97 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.08252 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942087 -507.62444 -507.62444 -204.91467 513.88934 78.62129 -1207.2546 -507.62444 0 942100 -507.62943 -507.62943 105.56957 98.195389 157.03358 61.479736 -507.62943 0 942200 -507.63098 -507.63098 27.238062 49.422963 61.363805 -29.072582 -507.63098 0 942300 -507.631 -507.631 2.1793127 3.7062224 1.7895197 1.0421959 -507.631 0 942400 -507.631 -507.631 1.0251211 1.3196224 1.1324543 0.6232866 -507.631 0 942500 -507.631 -507.631 -0.011642096 -0.55809165 -0.12783274 0.6509981 -507.631 0 942600 -507.631 -507.631 0.0007900689 0.021739921 -0.014037175 -0.0053325395 -507.631 0 942700 -507.631 -507.631 1.8178241e-05 1.1899009e-05 2.4986876e-05 1.7648839e-05 -507.631 0 942800 -507.631 -507.631 5.719956e-09 1.3075456e-07 1.4381351e-08 -1.2797604e-07 -507.631 0 942900 -507.631 -507.631 -3.6348216e-08 -9.0334922e-08 1.2256485e-08 -3.0966212e-08 -507.631 0 942934 -507.631 -507.631 -2.4693667e-09 3.4431161e-10 -6.9735913e-09 -7.7882044e-10 -507.631 0 Loop time of 0.902489 on 1 procs for 847 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 = -507.624443068 -507.630997286 -507.630997286 Force two-norm initial, final = 1.08626 9.25742e-12 Force max component initial, final = 0.953828 5.50793e-12 Final line search alpha, max atom move = 1 5.50793e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76412 | 0.76412 | 0.76412 | 0.0 | 84.67 Neigh | 0.036426 | 0.036426 | 0.036426 | 0.0 | 4.04 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 2.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.07488 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942934 -507.77914 -507.77914 -313.15462 387.29125 70.073568 -1396.8287 -507.77914 0 943000 -507.78709 -507.78709 -104.83447 -124.31568 -132.88073 -57.306996 -507.78709 0 943100 -507.78727 -507.78727 8.061846 12.901895 3.4304348 7.853208 -507.78727 0 943200 -507.78727 -507.78727 -2.168776 -0.42071079 -2.3633883 -3.7222288 -507.78727 0 943300 -507.78727 -507.78727 0.0082884257 -0.09866637 -0.20191044 0.32544209 -507.78727 0 943400 -507.78727 -507.78727 6.8913484e-07 -6.8855652e-06 -7.4622518e-06 1.6415221e-05 -507.78727 0 943500 -507.78727 -507.78727 -8.7092097e-08 -7.6450986e-08 -1.0660318e-07 -7.8222126e-08 -507.78727 0 943560 -507.78727 -507.78727 -1.4925656e-08 4.3752074e-09 -1.3191165e-08 -3.5961012e-08 -507.78727 0 Loop time of 0.679137 on 1 procs for 626 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.779138247 -507.787266607 -507.787266607 Force two-norm initial, final = 1.20043 3.15049e-11 Force max component initial, final = 1.10317 2.84042e-11 Final line search alpha, max atom move = 1 2.84042e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56533 | 0.56533 | 0.56533 | 0.0 | 83.24 Neigh | 0.037424 | 0.037424 | 0.037424 | 0.0 | 5.51 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 2.96 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.0555 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943560 -507.94681 -507.94681 -385.1219 223.1518 58.993476 -1437.511 -507.94681 0 943600 -507.95387 -507.95387 -0.25421303 50.10743 28.586611 -79.45668 -507.95387 0 943700 -507.95438 -507.95438 3.3011043 5.4258716 -6.2875711 10.765012 -507.95438 0 943800 -507.95439 -507.95439 -7.3301014 -4.4614621 -13.187833 -4.3410092 -507.95439 0 943900 -507.9544 -507.9544 1.7041394 1.8425191 0.12976754 3.1401316 -507.9544 0 944000 -507.9544 -507.9544 0.0078041999 0.0037856871 0.01316431 0.0064626025 -507.9544 0 944100 -507.9544 -507.9544 -1.6761318e-05 -0.00069887585 0.00087411379 -0.00022552189 -507.9544 0 944200 -507.9544 -507.9544 -0.00035866571 -0.00017932733 -0.00025195825 -0.00064471155 -507.9544 0 944300 -507.9544 -507.9544 8.3210569e-09 -7.0522464e-10 9.6013878e-10 2.4708256e-08 -507.9544 0 944364 -507.9544 -507.9544 -1.5536808e-08 -2.2209289e-08 -4.6597306e-09 -1.9741404e-08 -507.9544 0 Loop time of 0.887821 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.946805193 -507.954396454 -507.954396454 Force two-norm initial, final = 1.20596 2.64255e-11 Force max component initial, final = 1.13482 1.75243e-11 Final line search alpha, max atom move = 1 1.75243e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72966 | 0.72966 | 0.72966 | 0.0 | 82.19 Neigh | 0.058824 | 0.058824 | 0.058824 | 0.0 | 6.63 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 2.99 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.07184 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 121 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 : 944364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944364 -508.11383 -508.11383 -264.43619 157.21494 186.63015 -1137.1537 -508.11383 0 944400 -508.11733 -508.11733 -51.386587 -15.997474 -14.968599 -123.19369 -508.11733 0 944500 -508.11767 -508.11767 -13.92673 -3.0162125 -0.29296955 -38.471009 -508.11767 0 944600 -508.11771 -508.11771 -3.5764939 -1.5529705 -1.1673852 -8.009126 -508.11771 0 944700 -508.11772 -508.11772 0.1239009 -2.546191 -3.3079296 6.2258233 -508.11772 0 944800 -508.11772 -508.11772 0.26341287 -0.58419654 -2.2613887 3.6358238 -508.11772 0 944900 -508.11772 -508.11772 0.021550104 0.025112397 0.013367022 0.026170894 -508.11772 0 945000 -508.11772 -508.11772 -3.7540256e-05 8.8594566e-05 -4.4882199e-05 -0.00015633314 -508.11772 0 945100 -508.11772 -508.11772 8.0414481e-06 1.1333735e-05 1.1932255e-05 8.5835441e-07 -508.11772 0 945200 -508.11772 -508.11772 1.5912609e-07 2.244825e-07 8.7554443e-08 1.6534132e-07 -508.11772 0 945300 -508.11772 -508.11772 -3.1710567e-09 1.0421731e-08 -1.3779977e-08 -6.1549246e-09 -508.11772 0 945302 -508.11772 -508.11772 -4.1929429e-10 -5.055615e-09 3.9714196e-09 -1.7368751e-10 -508.11772 0 Loop time of 1.169 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.113831392 -508.117717509 -508.117717509 Force two-norm initial, final = 0.959269 7.12578e-12 Force max component initial, final = 0.897386 3.98856e-12 Final line search alpha, max atom move = 1 3.98856e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85326 | 0.85326 | 0.85326 | 0.0 | 72.99 Neigh | 0.19264 | 0.19264 | 0.19264 | 0.0 | 16.48 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.37 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.08 Other | | 0.08262 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 397 Dangerous builds = 354 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945302 -508.25946 -508.25946 -216.87981 -26.783632 302.11616 -925.97195 -508.25946 0 945400 -508.26162 -508.26162 -4.3910792 3.340168 -2.848408 -13.664998 -508.26162 0 945500 -508.26162 -508.26162 3.730065 3.4602438 3.3541461 4.375805 -508.26162 0 945600 -508.26162 -508.26162 -0.91348903 -2.5584274 -1.0562613 0.87422165 -508.26162 0 945700 -508.26162 -508.26162 -3.8683692e-05 -0.0076537329 0.0085948661 -0.0010571842 -508.26162 0 945800 -508.26162 -508.26162 0.00053352466 0.00020330702 0.00048597049 0.00091129647 -508.26162 0 945900 -508.26162 -508.26162 6.176512e-07 -4.6971526e-07 3.6969957e-06 -1.3743269e-06 -508.26162 0 946000 -508.26162 -508.26162 4.3120287e-09 4.5640308e-08 -2.634742e-08 -6.3568021e-09 -508.26162 0 946040 -508.26162 -508.26162 -1.8138683e-08 -2.0804712e-08 -2.2182804e-08 -1.1428532e-08 -508.26162 0 Loop time of 0.804041 on 1 procs for 738 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 = -508.259456956 -508.261617941 -508.261617941 Force two-norm initial, final = 0.795632 2.79442e-11 Force max component initial, final = 0.730602 1.74975e-11 Final line search alpha, max atom move = 1 1.74975e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67942 | 0.67942 | 0.67942 | 0.0 | 84.50 Neigh | 0.03507 | 0.03507 | 0.03507 | 0.0 | 4.36 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.92 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.10 Other | | 0.06511 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946040 -508.37725 -508.37725 -273.01331 -324.0827 352.88853 -847.84575 -508.37725 0 946100 -508.37894 -508.37894 -0.47167229 -10.142444 1.5732657 7.1541614 -508.37894 0 946200 -508.37896 -508.37896 0.22180638 0.35080706 0.26461419 0.049997895 -508.37896 0 946300 -508.37896 -508.37896 0.0040805332 0.042248924 0.019788525 -0.049795849 -508.37896 0 946400 -508.37896 -508.37896 -0.005817957 -0.005845966 -0.0058533058 -0.0057545993 -508.37896 0 946472 -508.37896 -508.37896 -7.8991078e-05 -0.00010721336 -7.3661172e-05 -5.6098706e-05 -508.37896 0 Loop time of 0.467457 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.377254481 -508.378959266 -508.378959266 Force two-norm initial, final = 0.787325 1.14001e-07 Force max component initial, final = 0.668878 8.45794e-08 Final line search alpha, max atom move = 1 8.45794e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39517 | 0.39517 | 0.39517 | 0.0 | 84.54 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 4.37 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 2.85 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.03805 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946472 -508.46529 -508.46529 -302.53948 -553.66378 381.10132 -735.05598 -508.46529 0 946500 -508.46655 -508.46655 85.64929 78.234685 64.332693 114.38049 -508.46655 0 946600 -508.46665 -508.46665 -4.4216765 -7.3818305 -5.7290966 -0.15410239 -508.46665 0 946700 -508.46665 -508.46665 -3.6011702 -0.2816054 -3.3451978 -7.1767075 -508.46665 0 946800 -508.46665 -508.46665 0.018032364 0.06289404 -0.16724826 0.15845132 -508.46665 0 946900 -508.46665 -508.46665 -0.015211187 -0.018845949 -0.011290942 -0.015496671 -508.46665 0 947000 -508.46665 -508.46665 -2.0891796e-06 1.4194965e-05 1.5376941e-06 -2.2000198e-05 -508.46665 0 947100 -508.46665 -508.46665 -9.380981e-07 -5.2493182e-07 -1.2014919e-06 -1.0878706e-06 -508.46665 0 947200 -508.46665 -508.46665 1.0234883e-08 3.1505352e-09 1.0008707e-08 1.7545409e-08 -508.46665 0 947212 -508.46665 -508.46665 -4.2462387e-09 -2.9965941e-09 -3.288073e-09 -6.4540491e-09 -508.46665 0 Loop time of 0.837877 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.465294739 -508.466648793 -508.466648793 Force two-norm initial, final = 0.798897 7.46832e-12 Force max component initial, final = 0.579809 5.09118e-12 Final line search alpha, max atom move = 1 5.09118e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68782 | 0.68782 | 0.68782 | 0.0 | 82.09 Neigh | 0.057605 | 0.057605 | 0.057605 | 0.0 | 6.88 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 2.97 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06668 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947212 -508.52138 -508.52138 -242.22056 -635.66576 418.36707 -509.36299 -508.52138 0 947300 -508.52213 -508.52213 14.239311 6.2248451 9.7120588 26.781028 -508.52213 0 947400 -508.52214 -508.52214 2.3082538 12.739508 0.47702868 -6.2917753 -508.52214 0 947500 -508.52214 -508.52214 0.47519722 0.45922992 0.95770053 0.0086612258 -508.52214 0 947600 -508.52214 -508.52214 -0.0073465739 0.1201674 0.04908512 -0.19129225 -508.52214 0 947700 -508.52214 -508.52214 0.050670479 0.065388512 0.052729809 0.033893115 -508.52214 0 947800 -508.52214 -508.52214 0.0003338797 -8.075357e-05 0.00043455191 0.00064784077 -508.52214 0 947900 -508.52214 -508.52214 6.7477807e-06 1.7651187e-05 4.5037894e-05 -4.2445739e-05 -508.52214 0 947906 -508.52214 -508.52214 0.00015680342 0.00010514511 0.0003341892 3.1075955e-05 -508.52214 0 Loop time of 0.774984 on 1 procs for 694 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 = -508.521378579 -508.522140206 -508.522140206 Force two-norm initial, final = 0.729244 2.81486e-07 Force max component initial, final = 0.501326 2.63454e-07 Final line search alpha, max atom move = 1 2.63454e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65805 | 0.65805 | 0.65805 | 0.0 | 84.91 Neigh | 0.029013 | 0.029013 | 0.029013 | 0.0 | 3.74 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 2.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.06492 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947906 -508.54347 -508.54347 -101.93144 -579.76513 473.2068 -199.23599 -508.54347 0 948000 -508.5437 -508.5437 -6.7594508 -14.689924 -14.08767 8.499242 -508.5437 0 948100 -508.54371 -508.54371 -0.57562718 -4.2010407 -1.8983341 4.3724933 -508.54371 0 948200 -508.54371 -508.54371 1.676956 -1.2063999 1.0409347 5.196333 -508.54371 0 948300 -508.54371 -508.54371 -0.021886972 0.1036204 0.10893397 -0.27821529 -508.54371 0 948400 -508.54371 -508.54371 -0.0014912968 -0.001172669 -0.0021747525 -0.0011264688 -508.54371 0 948500 -508.54371 -508.54371 2.3223736e-07 -7.3574325e-06 -1.5947444e-06 9.648889e-06 -508.54371 0 948600 -508.54371 -508.54371 3.9390748e-08 1.3425022e-08 1.9760772e-08 8.498645e-08 -508.54371 0 948700 -508.54371 -508.54371 3.4782412e-09 -2.6705751e-09 1.9599785e-09 1.114532e-08 -508.54371 0 948741 -508.54371 -508.54371 3.6159209e-09 6.3791868e-09 2.152996e-09 2.3155799e-09 -508.54371 0 Loop time of 0.916135 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.543468491 -508.543707223 -508.543707223 Force two-norm initial, final = 0.612229 5.90389e-12 Force max component initial, final = 0.457177 5.0314e-12 Final line search alpha, max atom move = 1 5.0314e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76421 | 0.76421 | 0.76421 | 0.0 | 83.42 Neigh | 0.047583 | 0.047583 | 0.047583 | 0.0 | 5.19 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 2.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.07613 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948741 -508.53178 -508.53178 47.951702 -482.73405 535.94056 90.648597 -508.53178 0 948800 -508.53192 -508.53192 -3.1889086 -3.5906795 -6.7133315 0.73728511 -508.53192 0 948900 -508.53192 -508.53192 -7.8806702 -7.7528007 -7.6200596 -8.2691503 -508.53192 0 949000 -508.53192 -508.53192 -2.0014166 -1.8348264 -2.1717782 -1.9976452 -508.53192 0 949100 -508.53192 -508.53192 0.35906055 -0.17191137 0.818263 0.43083003 -508.53192 0 949200 -508.53192 -508.53192 0.047786583 0.096781454 0.11971416 -0.07313586 -508.53192 0 949300 -508.53192 -508.53192 0.0042966659 0.0054950275 0.01240299 -0.00500802 -508.53192 0 949400 -508.53192 -508.53192 0.00084370582 0.0017453021 0.00085575655 -6.9941207e-05 -508.53192 0 949500 -508.53192 -508.53192 2.5022752e-06 -1.2214246e-05 -4.0495459e-06 2.3770618e-05 -508.53192 0 949600 -508.53192 -508.53192 2.9181957e-09 5.2968172e-10 -4.3676904e-09 1.2592596e-08 -508.53192 0 949672 -508.53192 -508.53192 -3.5411561e-10 -3.7770908e-10 1.4300206e-09 -2.1146583e-09 -508.53192 0 Loop time of 0.919975 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.531784926 -508.531924957 -508.531924957 Force two-norm initial, final = 0.573654 2.59845e-12 Force max component initial, final = 0.422595 1.66743e-12 Final line search alpha, max atom move = 1 1.66743e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81059 | 0.81059 | 0.81059 | 0.0 | 88.11 Neigh | 0.0042841 | 0.0042841 | 0.0042841 | 0.0 | 0.47 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07869 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949672 -508.48914 -508.48914 145.09584 -422.18001 591.18285 266.28466 -508.48914 0 949700 -508.48937 -508.48937 -4.0347172 2.1809148 6.8491296 -21.134196 -508.48937 0 949800 -508.48939 -508.48939 0.98803098 0.30685589 1.7117664 0.94547066 -508.48939 0 949900 -508.48939 -508.48939 0.018796997 0.017913532 0.003481662 0.034995797 -508.48939 0 950000 -508.48939 -508.48939 0.010009445 0.006675122 0.010355468 0.012997745 -508.48939 0 950100 -508.48939 -508.48939 -1.21166e-07 5.7944162e-06 1.9993343e-05 -2.6151257e-05 -508.48939 0 950200 -508.48939 -508.48939 -1.1704086e-07 -1.2606706e-07 -1.3167238e-07 -9.3383148e-08 -508.48939 0 950300 -508.48939 -508.48939 1.6399542e-09 1.8409204e-09 2.5295724e-10 2.8259849e-09 -508.48939 0 950390 -508.48939 -508.48939 7.7534813e-10 2.3765245e-09 4.0917115e-09 -4.1421916e-09 -508.48939 0 Loop time of 0.735929 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.489141781 -508.48938863 -508.48938863 Force two-norm initial, final = 0.61178 5.29399e-12 Force max component initial, final = 0.466167 3.26628e-12 Final line search alpha, max atom move = 1 3.26628e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64798 | 0.64798 | 0.64798 | 0.0 | 88.05 Neigh | 0.0050192 | 0.0050192 | 0.0050192 | 0.0 | 0.68 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 2.74 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.10 Other | | 0.06194 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950390 -508.4199 -508.4199 188.38619 -397.52717 623.2658 339.41995 -508.4199 0 950400 -508.42015 -508.42015 102.4542 156.68985 70.669352 80.003384 -508.42015 0 950500 -508.42021 -508.42021 -0.020180345 -3.3288777 1.0724975 2.1958392 -508.42021 0 950600 -508.42021 -508.42021 -0.061858761 -0.13736351 0.12622059 -0.17443336 -508.42021 0 950700 -508.42021 -508.42021 0.017474424 0.01937032 -0.0088369843 0.041889936 -508.42021 0 950800 -508.42021 -508.42021 0.0041670536 0.0020424103 -0.0011591801 0.011617931 -508.42021 0 950900 -508.42021 -508.42021 7.0372272e-07 8.8869625e-05 -8.8955879e-05 2.1974216e-06 -508.42021 0 951000 -508.42021 -508.42021 -2.3390246e-08 -1.2857496e-08 -1.9933818e-08 -3.7379424e-08 -508.42021 0 951063 -508.42021 -508.42021 1.8966143e-09 -1.7737808e-10 -3.8930434e-09 9.7602643e-09 -508.42021 0 Loop time of 0.724711 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.419899555 -508.420209386 -508.420209386 Force two-norm initial, final = 0.643616 8.59171e-12 Force max component initial, final = 0.491505 7.69703e-12 Final line search alpha, max atom move = 1 7.69703e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62817 | 0.62817 | 0.62817 | 0.0 | 86.68 Neigh | 0.014391 | 0.014391 | 0.014391 | 0.0 | 1.99 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 2.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.06123 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 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 : 951063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951063 -508.3315 -508.3315 239.1737 -322.70271 615.50154 424.72227 -508.3315 0 951100 -508.33192 -508.33192 6.1664052 10.930636 -3.4626864 11.031266 -508.33192 0 951200 -508.33195 -508.33195 -0.68113221 -2.6253766 3.8339254 -3.2519455 -508.33195 0 951300 -508.33195 -508.33195 2.4024535 1.2899463 1.0768002 4.8406142 -508.33195 0 951400 -508.33195 -508.33195 0.79703083 1.3249498 0.80470898 0.26143375 -508.33195 0 951500 -508.33195 -508.33195 -0.1180889 -0.11511827 -0.048396645 -0.1907518 -508.33195 0 951600 -508.33195 -508.33195 -3.6396863e-05 -7.2955071e-05 -0.00021797484 0.00018173933 -508.33195 0 951700 -508.33195 -508.33195 -1.9104532e-05 2.466765e-05 0.00029741811 -0.00037939935 -508.33195 0 951800 -508.33195 -508.33195 -1.0080678e-05 -1.8562482e-05 -1.7603439e-05 5.9238876e-06 -508.33195 0 951900 -508.33195 -508.33195 -1.3255898e-08 3.0242871e-08 -2.1666324e-08 -4.834424e-08 -508.33195 0 951985 -508.33195 -508.33195 7.4409464e-10 -9.7667905e-10 8.6328889e-10 2.3456741e-09 -508.33195 0 Loop time of 0.983658 on 1 procs for 922 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 = -508.331497247 -508.331950009 -508.331950009 Force two-norm initial, final = 0.646376 3.84876e-12 Force max component initial, final = 0.485434 1.85004e-12 Final line search alpha, max atom move = 1 1.85004e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84993 | 0.84993 | 0.84993 | 0.0 | 86.40 Neigh | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.36 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 2.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.09 Other | | 0.08211 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951985 -508.23792 -508.23792 354.75657 -100.00248 556.48315 607.78904 -508.23792 0 952000 -508.23879 -508.23879 -133.96877 -83.722546 -286.57803 -31.605738 -508.23879 0 952100 -508.23899 -508.23899 1.2714699 5.1766167 2.9959224 -4.3581293 -508.23899 0 952200 -508.239 -508.239 2.2966097 2.4511232 1.5022872 2.9364188 -508.239 0 952300 -508.239 -508.239 -0.17889132 2.4338472 -0.1201725 -2.8503487 -508.239 0 952400 -508.239 -508.239 0.025157075 -0.0021482588 0.0085575959 0.069061888 -508.239 0 952500 -508.239 -508.239 0.0082823407 0.0087508053 0.012634614 0.0034616028 -508.239 0 952553 -508.239 -508.239 0.00011371052 0.0035169162 0.0011038796 -0.0042796643 -508.239 0 Loop time of 0.63645 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.237915193 -508.238996673 -508.238996673 Force two-norm initial, final = 0.666849 4.48961e-06 Force max component initial, final = 0.47942 3.37599e-06 Final line search alpha, max atom move = 1 3.37599e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52151 | 0.52151 | 0.52151 | 0.0 | 81.94 Neigh | 0.044842 | 0.044842 | 0.044842 | 0.0 | 7.05 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 2.95 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.10 Other | | 0.05059 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952553 -508.15788 -508.15788 408.23701 99.065592 444.07007 681.57538 -508.15788 0 952600 -508.1594 -508.1594 -80.244837 -210.46509 8.7043374 -38.97376 -508.1594 0 952700 -508.15945 -508.15945 1.0619911 2.3532603 0.25529256 0.57742046 -508.15945 0 952800 -508.15945 -508.15945 0.37446837 0.47746377 -0.64407069 1.290012 -508.15945 0 952900 -508.15945 -508.15945 0.1321481 -0.0602747 0.23187141 0.22484758 -508.15945 0 953000 -508.15945 -508.15945 -0.00010588186 -0.0015239787 0.00016535154 0.0010409816 -508.15945 0 953100 -508.15945 -508.15945 -2.0974406e-06 2.8825025e-05 -9.2939465e-05 5.7822118e-05 -508.15945 0 953200 -508.15945 -508.15945 5.314257e-07 -2.7702338e-07 6.7066261e-07 1.2006379e-06 -508.15945 0 953238 -508.15945 -508.15945 -4.3489874e-09 -1.0453832e-08 -3.5691515e-09 9.76021e-10 -508.15945 0 Loop time of 0.748598 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.157883818 -508.159453718 -508.159453718 Force two-norm initial, final = 0.664895 1.0724e-11 Force max component initial, final = 0.537752 8.25024e-12 Final line search alpha, max atom move = 1 8.25024e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64023 | 0.64023 | 0.64023 | 0.0 | 85.52 Neigh | 0.023855 | 0.023855 | 0.023855 | 0.0 | 3.19 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 2.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06262 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953238 -508.09998 -508.09998 240.22832 -20.704151 288.55239 452.83671 -508.09998 0 953300 -508.10073 -508.10073 1.0041069 43.119888 -14.383292 -25.724275 -508.10073 0 953400 -508.10074 -508.10074 -4.9328841 -7.6466237 -4.7556324 -2.396396 -508.10074 0 953500 -508.10075 -508.10075 -0.025104629 0.31411075 -0.32056211 -0.068862527 -508.10075 0 953600 -508.10075 -508.10075 0.11736005 0.30479653 -0.069264311 0.11654793 -508.10075 0 953700 -508.10075 -508.10075 0.00010520918 -0.00036476313 0.00013256306 0.0005478276 -508.10075 0 953800 -508.10075 -508.10075 3.0986471e-06 3.8489805e-06 -1.4122296e-06 6.8591904e-06 -508.10075 0 953900 -508.10075 -508.10075 2.1173767e-08 -1.012989e-07 1.0612467e-07 5.869553e-08 -508.10075 0 954000 -508.10075 -508.10075 5.1836391e-09 3.9644314e-09 6.5489269e-09 5.037559e-09 -508.10075 0 954017 -508.10075 -508.10075 3.2092712e-09 5.4567813e-09 5.6272834e-09 -1.456251e-09 -508.10075 0 Loop time of 0.840946 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.099978142 -508.100745165 -508.100745165 Force two-norm initial, final = 0.437335 6.62603e-12 Force max component initial, final = 0.357388 4.44175e-12 Final line search alpha, max atom move = 1 4.44175e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72587 | 0.72587 | 0.72587 | 0.0 | 86.32 Neigh | 0.018728 | 0.018728 | 0.018728 | 0.0 | 2.23 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 2.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.09 Other | | 0.07158 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954017 -508.06158 -508.06158 59.46112 -147.34569 139.6401 186.08896 -508.06158 0 954100 -508.06173 -508.06173 2.5119374 4.2243845 3.628438 -0.31701021 -508.06173 0 954200 -508.06174 -508.06174 -1.1689251 -1.5566236 -1.2416333 -0.70851848 -508.06174 0 954300 -508.06174 -508.06174 -1.1049858 -1.2862136 -0.51055538 -1.5181884 -508.06174 0 954400 -508.06174 -508.06174 -0.027106441 0.1824704 0.32805959 -0.59184931 -508.06174 0 954500 -508.06174 -508.06174 -0.0006397213 0.0012627844 -0.0015370928 -0.0016448555 -508.06174 0 954600 -508.06174 -508.06174 -0.00012860746 -6.3430892e-05 0.00018457907 -0.00050697057 -508.06174 0 954700 -508.06174 -508.06174 -2.4725359e-07 1.0785708e-06 -8.5673871e-07 -9.6359288e-07 -508.06174 0 954794 -508.06174 -508.06174 -1.7674556e-08 4.401309e-08 -2.6732577e-08 -7.030418e-08 -508.06174 0 Loop time of 0.779649 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06158203 -508.061735681 -508.061735681 Force two-norm initial, final = 0.222186 6.94495e-11 Force max component initial, final = 0.146893 5.54953e-11 Final line search alpha, max atom move = 1 5.54953e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68737 | 0.68737 | 0.68737 | 0.0 | 88.16 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.55 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 2.70 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.066 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954794 -508.04206 -508.04206 -28.236089 -90.060894 18.761041 -13.408414 -508.04206 0 954800 -508.04207 -508.04207 2.483711 3.2091061 -3.8506162 8.0926431 -508.04207 0 954900 -508.04207 -508.04207 -0.21340459 -1.5170101 -0.17459921 1.0513956 -508.04207 0 955000 -508.04207 -508.04207 -0.3113414 -0.012046092 -0.26544222 -0.65653589 -508.04207 0 955100 -508.04207 -508.04207 -0.0052909278 0.078172849 0.057965094 -0.15201073 -508.04207 0 955200 -508.04207 -508.04207 -0.60846809 -0.92680747 0.69574346 -1.5943403 -508.04207 0 955300 -508.04207 -508.04207 -0.030238127 -0.019912428 -0.035964783 -0.034837171 -508.04207 0 955400 -508.04207 -508.04207 -0.011012626 -0.010760227 -0.0084301572 -0.013847495 -508.04207 0 955500 -508.04207 -508.04207 0.0096512918 0.0098379443 0.0096839422 0.009431989 -508.04207 0 955600 -508.04207 -508.04207 -4.3810101e-06 5.571892e-05 -6.1785297e-05 -7.076653e-06 -508.04207 0 955700 -508.04207 -508.04207 -4.7708833e-09 -2.9490632e-09 -9.7726794e-09 -1.5909073e-09 -508.04207 0 955770 -508.04207 -508.04207 -1.6828513e-09 -1.0075882e-09 -2.1614239e-09 -1.8795417e-09 -508.04207 0 Loop time of 0.988461 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04205809 -508.042073862 -508.042073862 Force two-norm initial, final = 0.0750042 2.83801e-12 Force max component initial, final = 0.0710958 1.7062e-12 Final line search alpha, max atom move = 1 1.7062e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87547 | 0.87547 | 0.87547 | 0.0 | 88.57 Neigh | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Comm | 0.026595 | 0.026595 | 0.026595 | 0.0 | 2.69 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.08438 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 955770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955770 -508.04265 -508.04265 -106.33805 -39.762355 -102.16093 -177.09087 -508.04265 0 955800 -508.04286 -508.04286 -9.7930825 -5.8205135 -0.40110634 -23.157628 -508.04286 0 955900 -508.04287 -508.04287 -2.0859785 -4.9586355 2.4522227 -3.7515227 -508.04287 0 956000 -508.04287 -508.04287 0.66659226 0.769887 0.23353972 0.99635006 -508.04287 0 956100 -508.04287 -508.04287 0.25250175 0.29936671 0.11844355 0.339695 -508.04287 0 956200 -508.04287 -508.04287 -0.0091876109 0.087918431 0.01450141 -0.12998267 -508.04287 0 956300 -508.04287 -508.04287 -1.1647444e-05 -3.5062669e-05 -6.7038901e-05 6.7159238e-05 -508.04287 0 956400 -508.04287 -508.04287 -5.2237239e-07 -8.5952501e-06 3.0543359e-07 6.7226994e-06 -508.04287 0 956500 -508.04287 -508.04287 4.02218e-09 1.360315e-07 -2.6156754e-07 1.3760258e-07 -508.04287 0 956600 -508.04287 -508.04287 2.6293848e-08 -1.1352928e-08 3.0282239e-08 5.9952233e-08 -508.04287 0 956678 -508.04287 -508.04287 5.2148421e-09 1.0729319e-08 -3.6596912e-10 5.2811766e-09 -508.04287 0 Loop time of 0.96939 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042648661 -508.042870872 -508.042870872 Force two-norm initial, final = 0.174936 1.04217e-11 Force max component initial, final = 0.139796 8.46903e-12 Final line search alpha, max atom move = 1 8.46903e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83951 | 0.83951 | 0.83951 | 0.0 | 86.60 Neigh | 0.019203 | 0.019203 | 0.019203 | 0.0 | 1.98 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 2.79 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.08247 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956678 -508.06572 -508.06572 -235.57451 -124.66142 -247.80882 -334.25328 -508.06572 0 956700 -508.06643 -508.06643 5.9751593 -3.2965861 12.265302 8.9567622 -508.06643 0 956800 -508.06653 -508.06653 -1.1841275 1.4696886 -0.69532951 -4.3267416 -508.06653 0 956900 -508.06653 -508.06653 -0.0066310235 -0.056028158 -0.0061760768 0.042311165 -508.06653 0 957000 -508.06653 -508.06653 -0.0014233599 -0.0012283159 -0.00098607678 -0.0020556871 -508.06653 0 957068 -508.06653 -508.06653 3.058497e-05 3.1117215e-05 3.0750263e-05 2.9887433e-05 -508.06653 0 Loop time of 0.420407 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.065721467 -508.066528314 -508.066528314 Force two-norm initial, final = 0.360854 6.47255e-08 Force max component initial, final = 0.263832 2.4557e-08 Final line search alpha, max atom move = 1 2.4557e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35248 | 0.35248 | 0.35248 | 0.0 | 83.84 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 4.96 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03421 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957068 -508.11201 -508.11201 -267.05736 -54.171632 -386.30683 -360.69362 -508.11201 0 957100 -508.11296 -508.11296 -41.631844 -21.128353 -57.267883 -46.499294 -508.11296 0 957200 -508.11305 -508.11305 16.258934 22.921245 23.209574 2.6459819 -508.11305 0 957300 -508.11306 -508.11306 0.79978683 5.3006121 3.4764625 -6.3777142 -508.11306 0 957400 -508.11306 -508.11306 -2.0511874 -2.9331816 -2.6166769 -0.60370371 -508.11306 0 957500 -508.11306 -508.11306 0.12865971 0.39865308 0.061806516 -0.074480458 -508.11306 0 957600 -508.11306 -508.11306 0.045257695 0.035483332 0.065944712 0.034345041 -508.11306 0 957700 -508.11306 -508.11306 2.8331809e-05 1.2355498e-05 2.4956771e-05 4.7683157e-05 -508.11306 0 957800 -508.11306 -508.11306 1.7165879e-05 1.6773812e-05 1.7734123e-05 1.6989702e-05 -508.11306 0 957886 -508.11306 -508.11306 -2.7125905e-09 -9.4630803e-09 6.8441602e-09 -5.5188515e-09 -508.11306 0 Loop time of 0.948336 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.112006744 -508.113062058 -508.113062058 Force two-norm initial, final = 0.440331 1.37272e-11 Force max component initial, final = 0.304849 7.46579e-12 Final line search alpha, max atom move = 1 7.46579e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72827 | 0.72827 | 0.72827 | 0.0 | 76.79 Neigh | 0.118 | 0.118 | 0.118 | 0.0 | 12.44 Comm | 0.03065 | 0.03065 | 0.03065 | 0.0 | 3.23 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.08 Other | | 0.07046 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 245 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957886 -508.17059 -508.17059 -80.844505 311.10483 -486.16882 -67.469521 -508.17059 0 957900 -508.17088 -508.17088 60.374474 67.000563 119.69706 -5.5741997 -508.17088 0 958000 -508.17091 -508.17091 -0.945958 1.1776795 -5.8597053 1.8441518 -508.17091 0 958100 -508.17091 -508.17091 0.21213521 0.88508096 -1.3754063 1.126731 -508.17091 0 958200 -508.17091 -508.17091 -0.4126437 -0.95647314 -0.91156497 0.63010703 -508.17091 0 958300 -508.17091 -508.17091 -0.059421783 -0.56562117 0.061669938 0.32568588 -508.17091 0 958400 -508.17091 -508.17091 0.0046704133 -0.0032177754 0.02102708 -0.0037980645 -508.17091 0 958500 -508.17091 -508.17091 -0.02628389 -0.029691691 -0.026848499 -0.022311481 -508.17091 0 958600 -508.17091 -508.17091 -0.0001131963 -0.00045278708 -0.0004018284 0.00051502658 -508.17091 0 958700 -508.17091 -508.17091 -9.0674242e-08 -8.1814729e-08 -9.6392972e-08 -9.3815026e-08 -508.17091 0 958800 -508.17091 -508.17091 -1.3582815e-09 -1.3022656e-09 6.3903056e-10 -3.4116095e-09 -508.17091 0 958829 -508.17091 -508.17091 -6.3426505e-09 -1.5803359e-08 -4.7836958e-09 1.5591034e-09 -508.17091 0 Loop time of 0.990353 on 1 procs for 943 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 = -508.170587582 -508.170907842 -508.170907842 Force two-norm initial, final = 0.46497 1.32418e-11 Force max component initial, final = 0.383558 1.24648e-11 Final line search alpha, max atom move = 1 1.24648e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86537 | 0.86537 | 0.86537 | 0.0 | 87.38 Neigh | 0.011463 | 0.011463 | 0.011463 | 0.0 | 1.16 Comm | 0.027274 | 0.027274 | 0.027274 | 0.0 | 2.75 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.08511 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958829 -508.22392 -508.22392 74.664206 568.81426 -538.68407 193.86242 -508.22392 0 958900 -508.22412 -508.22412 -24.427109 -14.45507 -24.956044 -33.870211 -508.22412 0 959000 -508.22413 -508.22413 -0.75925077 -0.84308949 -2.3639441 0.9292813 -508.22413 0 959100 -508.22413 -508.22413 0.13336719 0.14030293 -0.52934515 0.78914378 -508.22413 0 959200 -508.22413 -508.22413 0.011340057 0.076464235 0.01257752 -0.055021584 -508.22413 0 959300 -508.22413 -508.22413 -0.00092887616 0.00053405399 -0.0046922739 0.0013715914 -508.22413 0 959400 -508.22413 -508.22413 -3.0468624e-06 -1.9429418e-06 -7.20836e-06 1.0714481e-08 -508.22413 0 959500 -508.22413 -508.22413 4.4752721e-08 1.1854723e-07 -5.3732143e-08 6.9443073e-08 -508.22413 0 959539 -508.22413 -508.22413 3.3790125e-09 1.5797545e-08 1.1046781e-08 -1.6707289e-08 -508.22413 0 Loop time of 0.746853 on 1 procs for 710 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 = -508.223920483 -508.224128762 -508.224128762 Force two-norm initial, final = 0.63738 2.05982e-11 Force max component initial, final = 0.448729 1.31798e-11 Final line search alpha, max atom move = 1 1.31798e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65011 | 0.65011 | 0.65011 | 0.0 | 87.05 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 1.48 Comm | 0.020888 | 0.020888 | 0.020888 | 0.0 | 2.80 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.06398 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959539 -508.26292 -508.26292 114.51606 637.4569 -554.35503 260.44631 -508.26292 0 959600 -508.26317 -508.26317 2.6931146 5.4354389 6.021854 -3.3779492 -508.26317 0 959700 -508.26318 -508.26318 -0.16658424 2.6250486 -0.51482477 -2.6099766 -508.26318 0 959800 -508.26318 -508.26318 -0.030692296 -0.04745715 -0.022344468 -0.022275269 -508.26318 0 959900 -508.26318 -508.26318 -2.9264452e-05 -3.4462112e-05 -2.2179814e-05 -3.1151428e-05 -508.26318 0 960000 -508.26318 -508.26318 -1.1681862e-07 -1.3216334e-07 -1.3829005e-07 -8.0002463e-08 -508.26318 0 960100 -508.26318 -508.26318 1.1132101e-09 1.8550871e-09 3.6191752e-09 -2.134632e-09 -508.26318 0 960193 -508.26318 -508.26318 1.0961847e-09 1.9457282e-10 -1.2806121e-09 4.3745934e-09 -508.26318 0 Loop time of 0.677075 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262915022 -508.263180195 -508.263180195 Force two-norm initial, final = 0.697849 3.80103e-12 Force max component initial, final = 0.502911 3.45119e-12 Final line search alpha, max atom move = 1 3.45119e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58558 | 0.58558 | 0.58558 | 0.0 | 86.49 Neigh | 0.014631 | 0.014631 | 0.014631 | 0.0 | 2.16 Comm | 0.019049 | 0.019049 | 0.019049 | 0.0 | 2.81 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.05705 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960193 -508.28322 -508.28322 75.863309 612.76907 -554.94848 169.76934 -508.28322 0 960200 -508.28338 -508.28338 -12.865113 -14.87582 -12.186881 -11.532638 -508.28338 0 960300 -508.28342 -508.28342 6.8864157 11.767224 4.8219386 4.0700841 -508.28342 0 960400 -508.28342 -508.28342 -0.05287059 -2.3570319 -2.9062087 5.1046289 -508.28342 0 960500 -508.28343 -508.28343 1.6823504 3.4449255 1.5645445 0.037581177 -508.28343 0 960600 -508.28343 -508.28343 -0.05788197 -0.29075027 -0.61960002 0.73670438 -508.28343 0 960700 -508.28343 -508.28343 -0.0069208571 -0.00011665787 0.011804643 -0.032450556 -508.28343 0 960800 -508.28343 -508.28343 0.0022798034 0.012177923 0.0040293254 -0.0093678379 -508.28343 0 960844 -508.28343 -508.28343 0.00010017943 0.0013397439 -0.00058465325 -0.00045455237 -508.28343 0 Loop time of 0.663666 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283219613 -508.283426389 -508.283426389 Force two-norm initial, final = 0.666144 1.28103e-06 Force max component initial, final = 0.483483 1.05684e-06 Final line search alpha, max atom move = 1 1.05684e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57598 | 0.57598 | 0.57598 | 0.0 | 86.79 Neigh | 0.01073 | 0.01073 | 0.01073 | 0.0 | 1.62 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 2.89 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05704 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960844 -508.28217 -508.28217 -3.5523755 551.52415 -557.14222 -5.039052 -508.28217 0 960900 -508.28232 -508.28232 0.26868585 -1.3069295 -2.5403016 4.6532887 -508.28232 0 961000 -508.28233 -508.28233 -2.9637107 3.9661116 -6.7457505 -6.1114933 -508.28233 0 961100 -508.28233 -508.28233 1.9350877 -0.2682869 2.3178365 3.7557135 -508.28233 0 961200 -508.28233 -508.28233 1.3755353 10.019644 -6.585678 0.69263972 -508.28233 0 961300 -508.28233 -508.28233 -0.20640768 -0.010510163 -0.039377322 -0.56933555 -508.28233 0 961400 -508.28233 -508.28233 -0.00072863457 0.0019310854 -0.0024856401 -0.001631349 -508.28233 0 961500 -508.28233 -508.28233 -0.00013875086 -0.00018401738 0.00072975896 -0.00096199417 -508.28233 0 961600 -508.28233 -508.28233 -2.9564613e-08 -6.7126497e-07 3.1840841e-06 -2.601513e-06 -508.28233 0 961685 -508.28233 -508.28233 1.2512447e-09 7.0972321e-09 -3.7241741e-09 3.8067606e-10 -508.28233 0 Loop time of 0.86097 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.282171067 -508.282331884 -508.282331884 Force two-norm initial, final = 0.618723 1.27915e-11 Force max component initial, final = 0.439622 5.59858e-12 Final line search alpha, max atom move = 1 5.59858e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75503 | 0.75503 | 0.75503 | 0.0 | 87.70 Neigh | 0.0068269 | 0.0068269 | 0.0068269 | 0.0 | 0.79 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 2.73 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.10 Other | | 0.07459 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961685 -508.2577 -508.2577 -53.931888 495.08556 -558.19185 -98.689376 -508.2577 0 961700 -508.25785 -508.25785 -2.031906 3.0817214 3.5941054 -12.771545 -508.25785 0 961800 -508.25786 -508.25786 0.0083638076 0.31544256 -0.023447665 -0.26690347 -508.25786 0 961900 -508.25786 -508.25786 -0.22272858 -0.31892183 -0.26691176 -0.082352154 -508.25786 0 962000 -508.25786 -508.25786 0.00031773288 -0.0026153473 0.0041446271 -0.00057608119 -508.25786 0 962100 -508.25786 -508.25786 -1.488276e-08 9.1029132e-07 -1.5367216e-06 5.8178201e-07 -508.25786 0 962200 -508.25786 -508.25786 5.3318503e-08 2.1062711e-08 6.0915521e-08 7.7977276e-08 -508.25786 0 962251 -508.25786 -508.25786 6.101891e-09 1.3070885e-08 -6.7518368e-09 1.1986625e-08 -508.25786 0 Loop time of 0.561539 on 1 procs for 566 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 = -508.257702525 -508.257858278 -508.257858278 Force two-norm initial, final = 0.59473 1.52753e-11 Force max component initial, final = 0.440449 1.03106e-11 Final line search alpha, max atom move = 1 1.03106e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49368 | 0.49368 | 0.49368 | 0.0 | 87.92 Neigh | 0.0038466 | 0.0038466 | 0.0038466 | 0.0 | 0.69 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 2.74 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.04797 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962251 -508.20787 -508.20787 -53.165966 413.99494 -550.55946 -22.933377 -508.20787 0 962300 -508.20813 -508.20813 -4.1462208 -7.0735922 -3.1806997 -2.1843707 -508.20813 0 962400 -508.20813 -508.20813 0.65292064 2.4275511 -0.010769789 -0.45801944 -508.20813 0 962500 -508.20813 -508.20813 0.50888849 0.20376364 1.4395564 -0.11665453 -508.20813 0 962600 -508.20813 -508.20813 0.36735334 0.56701287 0.07828398 0.45676317 -508.20813 0 962700 -508.20813 -508.20813 -0.0021932997 0.00029020476 -0.0027561218 -0.0041139821 -508.20813 0 962721 -508.20813 -508.20813 0.0012846482 0.0015527465 0.00052329589 0.0017779023 -508.20813 0 Loop time of 0.473395 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.207867435 -508.208134857 -508.208134857 Force two-norm initial, final = 0.548738 1.92628e-06 Force max component initial, final = 0.434411 1.40279e-06 Final line search alpha, max atom move = 1 1.40279e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41769 | 0.41769 | 0.41769 | 0.0 | 88.23 Neigh | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.36 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 2.72 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.04055 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962721 -508.13155 -508.13155 -47.504066 251.7327 -534.06426 139.81936 -508.13155 0 962800 -508.13206 -508.13206 0.46670369 1.9534377 -0.68113943 0.12781276 -508.13206 0 962900 -508.13206 -508.13206 0.016909743 0.070857132 0.2498758 -0.27000371 -508.13206 0 963000 -508.13206 -508.13206 0.0012363556 -0.0036420293 -0.0040204741 0.01137157 -508.13206 0 963100 -508.13206 -508.13206 4.4808519e-07 -1.7934697e-06 -3.2840255e-06 6.4217508e-06 -508.13206 0 963200 -508.13206 -508.13206 -6.4509253e-09 -1.7183292e-08 -4.7125659e-09 2.5430822e-09 -508.13206 0 963300 -508.13206 -508.13206 4.6276869e-09 8.0065746e-09 4.3062553e-09 1.5702309e-09 -508.13206 0 963303 -508.13206 -508.13206 -1.3142245e-09 -5.9142459e-11 -2.9924319e-09 -8.91099e-10 -508.13206 0 Loop time of 0.563242 on 1 procs for 582 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 = -508.131546523 -508.132062085 -508.132062085 Force two-norm initial, final = 0.491895 3.60668e-12 Force max component initial, final = 0.421387 2.36164e-12 Final line search alpha, max atom move = 1 2.36164e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49451 | 0.49451 | 0.49451 | 0.0 | 87.80 Neigh | 0.0047905 | 0.0047905 | 0.0047905 | 0.0 | 0.85 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 2.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04774 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963303 -508.02869 -508.02869 -45.486503 30.800685 -500.34085 333.08065 -508.02869 0 963400 -508.02959 -508.02959 -19.995924 -1.3219025 -24.264694 -34.401176 -508.02959 0 963500 -508.02961 -508.02961 -6.8125661 -2.6733975 -5.7967545 -11.967547 -508.02961 0 963600 -508.02961 -508.02961 -0.44149569 -1.0078019 -2.1804314 1.8637462 -508.02961 0 963700 -508.02961 -508.02961 0.3091678 0.47637123 0.082677882 0.36845429 -508.02961 0 963800 -508.02961 -508.02961 0.14730713 0.25019924 0.16760348 0.024118665 -508.02961 0 963814 -508.02961 -508.02961 0.038498739 0.15221995 0.0083305535 -0.045054287 -508.02961 0 Loop time of 0.58812 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 = energy tolerance Energy initial, next-to-last, final = -508.028692987 -508.029608072 -508.029608072 Force two-norm initial, final = 0.497666 0.000127352 Force max component initial, final = 0.394778 0.000120101 Final line search alpha, max atom move = 1 0.000120101 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46723 | 0.46723 | 0.46723 | 0.0 | 79.44 Neigh | 0.054639 | 0.054639 | 0.054639 | 0.0 | 9.29 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 3.17 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04702 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 112 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 : 963814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963814 -507.90166 -507.90166 5.5902553 -152.23723 -423.26879 592.27678 -507.90166 0 963900 -507.90352 -507.90352 -5.5640809 17.757036 -20.674361 -13.774918 -507.90352 0 964000 -507.90354 -507.90354 -5.5247056 -0.027247171 -10.620154 -5.9267161 -507.90354 0 964100 -507.90355 -507.90355 1.1724226 0.65510956 -0.44995881 3.312117 -507.90355 0 964200 -507.90355 -507.90355 0.074168483 -0.67166874 -0.35601627 1.2501905 -507.90355 0 964300 -507.90355 -507.90355 -0.0030182908 -0.0042924913 -0.0019896577 -0.0027727233 -507.90355 0 964400 -507.90355 -507.90355 0.0001120207 0.00023070408 3.4340226e-05 7.1017791e-05 -507.90355 0 964500 -507.90355 -507.90355 -4.530197e-07 -3.5047368e-07 -6.2395527e-07 -3.8463016e-07 -507.90355 0 964596 -507.90355 -507.90355 6.530566e-11 -2.3331134e-09 -2.3374596e-09 4.86649e-09 -507.90355 0 Loop time of 0.840498 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.901664909 -507.903545632 -507.903545632 Force two-norm initial, final = 0.620126 7.89377e-12 Force max component initial, final = 0.467324 3.83909e-12 Final line search alpha, max atom move = 1 3.83909e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72678 | 0.72678 | 0.72678 | 0.0 | 86.47 Neigh | 0.015851 | 0.015851 | 0.015851 | 0.0 | 1.89 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 2.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.0731 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964596 -507.75935 -507.75935 162.84727 -199.50933 -283.01007 971.06119 -507.75935 0 964600 -507.76248 -507.76248 107.95588 -190.1236 -90.858185 604.84942 -507.76248 0 964700 -507.76397 -507.76397 40.989533 11.061975 45.457282 66.449342 -507.76397 0 964800 -507.76399 -507.76399 2.9175085 2.1271089 2.335847 4.2895697 -507.76399 0 964900 -507.76399 -507.76399 -0.19344728 -0.25905327 -0.066199044 -0.25508953 -507.76399 0 965000 -507.76399 -507.76399 0.0024000593 -0.027756976 0.025433409 0.0095237452 -507.76399 0 965015 -507.76399 -507.76399 -0.00040599332 0.011151281 -0.0012502169 -0.011119044 -507.76399 0 Loop time of 0.481396 on 1 procs for 419 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 = -507.759354841 -507.76399429 -507.76399429 Force two-norm initial, final = 0.863405 1.25069e-05 Force max component initial, final = 0.766258 8.80277e-06 Final line search alpha, max atom move = 1 8.80277e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38835 | 0.38835 | 0.38835 | 0.0 | 80.67 Neigh | 0.038273 | 0.038273 | 0.038273 | 0.0 | 7.95 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 3.10 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.03934 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965015 -507.61994 -507.61994 288.02452 -241.69634 -161.20301 1266.9729 -507.61994 0 965100 -507.62779 -507.62779 -22.319197 -11.872309 -29.202272 -25.88301 -507.62779 0 965200 -507.62786 -507.62786 0.43480556 1.9571125 1.149997 -1.8026928 -507.62786 0 965300 -507.62786 -507.62786 0.85225628 -0.076193305 1.3855902 1.247372 -507.62786 0 965400 -507.62786 -507.62786 -0.0028710981 -0.0045457688 -0.01250457 0.0084370447 -507.62786 0 965500 -507.62786 -507.62786 9.0271544e-07 -1.0750509e-06 -3.1462102e-05 3.5245299e-05 -507.62786 0 965600 -507.62786 -507.62786 3.3817165e-08 -6.6961337e-08 -3.086195e-08 1.9927478e-07 -507.62786 0 965700 -507.62786 -507.62786 1.7632873e-09 -1.2135693e-09 2.3988163e-09 4.1046148e-09 -507.62786 0 965755 -507.62786 -507.62786 -1.4893985e-09 -6.6082826e-10 -4.6774898e-10 -3.3396183e-09 -507.62786 0 Loop time of 0.790322 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.61993753 -507.627855832 -507.627855832 Force two-norm initial, final = 1.08885 3.1258e-12 Force max component initial, final = 1.00004 2.63581e-12 Final line search alpha, max atom move = 1 2.63581e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 82.87 Neigh | 0.04526 | 0.04526 | 0.04526 | 0.0 | 5.73 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 3.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.09 Other | | 0.06542 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965755 -507.49523 -507.49523 193.51827 -418.24097 -157.85616 1156.6519 -507.49523 0 965800 -507.50183 -507.50183 25.06897 -90.320432 12.808366 152.71898 -507.50183 0 965900 -507.50215 -507.50215 -24.339994 -43.665171 -34.535303 5.1804927 -507.50215 0 966000 -507.50216 -507.50216 4.5085936 -2.5459758 -0.088563129 16.16032 -507.50216 0 966100 -507.50217 -507.50217 -3.1772188 -2.6606496 -2.6937179 -4.177289 -507.50217 0 966200 -507.50217 -507.50217 0.13308685 -0.2852917 0.23025336 0.45429889 -507.50217 0 966300 -507.50217 -507.50217 -0.00050391291 0.011425012 -0.0048592061 -0.0080775442 -507.50217 0 966400 -507.50217 -507.50217 -7.2602974e-06 5.5660552e-05 -2.5446644e-05 -5.1994801e-05 -507.50217 0 966500 -507.50217 -507.50217 2.225703e-06 2.8547687e-06 3.3118469e-06 5.1049334e-07 -507.50217 0 966600 -507.50217 -507.50217 -2.2918233e-08 1.892192e-08 -5.5531249e-08 -3.2145368e-08 -507.50217 0 966689 -507.50217 -507.50217 -8.6314963e-10 -3.7845544e-10 1.8155949e-09 -4.0265884e-09 -507.50217 0 Loop time of 1.08271 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.495229684 -507.502166389 -507.502166389 Force two-norm initial, final = 1.03796 5.12201e-12 Force max component initial, final = 0.913396 3.17952e-12 Final line search alpha, max atom move = 1 3.17952e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83774 | 0.83774 | 0.83774 | 0.0 | 77.37 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 11.36 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 3.28 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.09 Other | | 0.08528 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 256 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 : 966689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966689 -507.50813 -507.50813 19.432073 -5.626094 86.154377 -22.232065 -507.50813 0 966700 -507.50813 -507.50813 -2.9710219 -1.2749976 -4.7730221 -2.865046 -507.50813 0 966800 -507.50813 -507.50813 0.2037607 0.26890835 0.037574519 0.30479923 -507.50813 0 966900 -507.50813 -507.50813 0.38754193 0.018744465 0.51760876 0.62627258 -507.50813 0 967000 -507.50813 -507.50813 0.067013662 0.10959333 -0.051955662 0.14340332 -507.50813 0 967100 -507.50813 -507.50813 -0.00018998314 0.00038841486 -0.0045458895 0.0035875252 -507.50813 0 967200 -507.50813 -507.50813 -4.0453743e-06 -1.9146298e-05 -6.3486932e-07 7.6450448e-06 -507.50813 0 967300 -507.50813 -507.50813 6.3681318e-08 6.301569e-08 5.9252222e-08 6.8776041e-08 -507.50813 0 967329 -507.50813 -507.50813 -1.1071046e-09 3.7901725e-09 -4.6056055e-09 -2.505881e-09 -507.50813 0 Loop time of 0.638029 on 1 procs for 640 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 = -507.508125289 -507.508129996 -507.508129996 Force two-norm initial, final = 0.0709115 9.1282e-12 Force max component initial, final = 0.0680646 3.63847e-12 Final line search alpha, max atom move = 1 3.63847e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56321 | 0.56321 | 0.56321 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 2.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05649 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967329 -507.38819 -507.38819 92.487216 -544.92844 -136.88195 959.27204 -507.38819 0 967400 -507.39334 -507.39334 29.848533 -9.2088865 128.98369 -30.229208 -507.39334 0 967500 -507.39338 -507.39338 -3.5571777 -0.65714404 -5.9639901 -4.0503989 -507.39338 0 967600 -507.39338 -507.39338 -1.295411 -1.6064292 -1.3924314 -0.88737242 -507.39338 0 967700 -507.39338 -507.39338 -0.10250473 0.58289611 -0.8215754 -0.068834886 -507.39338 0 967800 -507.39338 -507.39338 0.7728108 0.77718477 0.5554065 0.98584113 -507.39338 0 967900 -507.39338 -507.39338 0.26463773 0.35253709 0.13143963 0.30993648 -507.39338 0 968000 -507.39338 -507.39338 0.062086103 0.0049855942 0.13077981 0.050492901 -507.39338 0 968100 -507.39338 -507.39338 -0.032985359 0.013261271 -0.058521134 -0.053696215 -507.39338 0 968200 -507.39338 -507.39338 0.00020229352 -0.0011089733 0.00043450453 0.0012813493 -507.39338 0 968300 -507.39338 -507.39338 2.2697081e-07 -1.736351e-06 3.4860719e-06 -1.0688085e-06 -507.39338 0 968400 -507.39338 -507.39338 3.0049563e-07 4.5017078e-07 1.5010008e-07 3.0121604e-07 -507.39338 0 968486 -507.39338 -507.39338 -3.5658094e-09 -4.9948303e-09 -5.3159595e-10 -5.1710019e-09 -507.39338 0 Loop time of 1.16911 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.388190718 -507.393382143 -507.393382143 Force two-norm initial, final = 0.928649 1.41125e-11 Force max component initial, final = 0.757857 4.08502e-12 Final line search alpha, max atom move = 1 4.08502e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 86.35 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.14 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 2.84 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.10 Other | | 0.1001 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968486 -507.28586 -507.28586 4.0367665 -627.87342 -120.31881 760.30253 -507.28586 0 968500 -507.28901 -507.28901 68.461631 100.68127 24.62206 80.081565 -507.28901 0 968600 -507.28952 -507.28952 -4.1849393 -9.8868331 9.8227663 -12.490751 -507.28952 0 968700 -507.28953 -507.28953 0.32904704 -0.43808941 -1.7849448 3.2101753 -507.28953 0 968800 -507.28953 -507.28953 -0.0039847332 -0.015759072 0.0034933448 0.00031152739 -507.28953 0 968900 -507.28953 -507.28953 -9.8381515e-05 0.0011923313 -0.0014011504 -8.6325441e-05 -507.28953 0 969000 -507.28953 -507.28953 4.0671909e-08 4.7771797e-08 1.9682759e-08 5.456117e-08 -507.28953 0 969056 -507.28953 -507.28953 -1.640441e-09 -6.0998825e-09 -1.8803413e-09 3.0589009e-09 -507.28953 0 Loop time of 0.619643 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.285862123 -507.289530538 -507.289530538 Force two-norm initial, final = 0.826199 8.52311e-12 Force max component initial, final = 0.600882 4.82322e-12 Final line search alpha, max atom move = 1 4.82322e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50635 | 0.50635 | 0.50635 | 0.0 | 81.72 Neigh | 0.042882 | 0.042882 | 0.042882 | 0.0 | 6.92 Comm | 0.019088 | 0.019088 | 0.019088 | 0.0 | 3.08 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.05059 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969056 -507.19597 -507.19597 -58.376088 -648.06324 -108.04122 580.9762 -507.19597 0 969100 -507.19831 -507.19831 -10.83996 -39.952082 21.735629 -14.303426 -507.19831 0 969200 -507.19842 -507.19842 0.25655482 5.4200226 -4.2205313 -0.42982682 -507.19842 0 969300 -507.19842 -507.19842 -0.71502991 1.3438399 -1.1569737 -2.3319559 -507.19842 0 969400 -507.19842 -507.19842 -0.6565358 -0.085045156 -0.83709993 -1.0474623 -507.19842 0 969500 -507.19842 -507.19842 0.0015384088 -0.00024240621 0.0027050419 0.0021525908 -507.19842 0 969600 -507.19842 -507.19842 1.2767863e-05 0.00015389069 -8.9662664e-05 -2.5924438e-05 -507.19842 0 969700 -507.19842 -507.19842 5.4781923e-08 -4.7755379e-08 3.9150173e-08 1.7295097e-07 -507.19842 0 969779 -507.19842 -507.19842 -1.5146174e-08 -1.2332336e-08 -1.6912185e-08 -1.6194002e-08 -507.19842 0 Loop time of 0.754518 on 1 procs for 723 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 = -507.195974187 -507.198421951 -507.198421951 Force two-norm initial, final = 0.725351 2.23932e-11 Force max component initial, final = 0.512327 1.33711e-11 Final line search alpha, max atom move = 1 1.33711e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 85.21 Neigh | 0.024667 | 0.024667 | 0.024667 | 0.0 | 3.27 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.93 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.06398 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969779 -507.12077 -507.12077 -84.147363 -585.62496 -100.54711 433.72998 -507.12077 0 969800 -507.12216 -507.12216 -10.912957 -140.35922 18.368266 89.252085 -507.12216 0 969900 -507.1223 -507.1223 1.3494294 4.6542037 -2.5775176 1.9716019 -507.1223 0 970000 -507.12231 -507.12231 -0.52183315 -0.042618436 0.29555525 -1.8184363 -507.12231 0 970100 -507.12231 -507.12231 0.31810895 0.059827925 0.75691881 0.1375801 -507.12231 0 970200 -507.12231 -507.12231 -0.025205718 -0.17582154 -0.026784211 0.1269886 -507.12231 0 970300 -507.12231 -507.12231 -0.00075621043 -0.00081195103 -0.00050643717 -0.00095024308 -507.12231 0 970400 -507.12231 -507.12231 -1.1363259e-07 -6.7643848e-06 2.0811513e-06 4.3423358e-06 -507.12231 0 970500 -507.12231 -507.12231 -4.662728e-08 -4.3957612e-08 -9.1941216e-08 -3.9830129e-09 -507.12231 0 970600 -507.12231 -507.12231 1.2150799e-08 1.5963401e-08 -5.759611e-09 2.6248608e-08 -507.12231 0 970700 -507.12231 -507.12231 3.9035509e-09 4.8387183e-09 4.3843587e-09 2.4875757e-09 -507.12231 0 970723 -507.12231 -507.12231 -3.4400225e-09 -1.73158e-09 -3.9452153e-09 -4.6432724e-09 -507.12231 0 Loop time of 0.958726 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.120768969 -507.122310778 -507.122310778 Force two-norm initial, final = 0.606347 5.18996e-12 Force max component initial, final = 0.46307 3.67138e-12 Final line search alpha, max atom move = 1 3.67138e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82104 | 0.82104 | 0.82104 | 0.0 | 85.64 Neigh | 0.027727 | 0.027727 | 0.027727 | 0.0 | 2.89 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 2.88 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.09 Other | | 0.08125 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970723 -507.06237 -507.06237 -73.51283 -441.80311 -97.926879 319.1915 -507.06237 0 970800 -507.06326 -507.06326 -6.9044235 -24.24026 -10.101496 13.628485 -507.06326 0 970900 -507.06327 -507.06327 -1.0483678 -0.090135016 -1.1649044 -1.8900638 -507.06327 0 971000 -507.06327 -507.06327 0.29325744 0.57410005 0.50944371 -0.20377144 -507.06327 0 971100 -507.06327 -507.06327 0.56162372 1.7189763 -0.87178525 0.83768015 -507.06327 0 971200 -507.06327 -507.06327 0.034734506 0.061647129 0.033253829 0.0093025592 -507.06327 0 971300 -507.06327 -507.06327 0.00032853944 0.0014690956 -0.00010041764 -0.0003830596 -507.06327 0 971400 -507.06327 -507.06327 3.4430324e-07 1.3183167e-05 -6.4956274e-06 -5.6546295e-06 -507.06327 0 971500 -507.06327 -507.06327 -3.2307127e-08 -2.1042309e-08 4.8030847e-09 -8.0682156e-08 -507.06327 0 971600 -507.06327 -507.06327 5.0016338e-09 1.1668433e-08 -4.3383083e-11 3.3798516e-09 -507.06327 0 971660 -507.06327 -507.06327 1.9824277e-10 -3.9249255e-09 2.3227023e-09 2.1969515e-09 -507.06327 0 Loop time of 0.946979 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.062372213 -507.063272966 -507.063272966 Force two-norm initial, final = 0.457414 5.00127e-12 Force max component initial, final = 0.349405 3.10484e-12 Final line search alpha, max atom move = 1 3.10484e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81674 | 0.81674 | 0.81674 | 0.0 | 86.25 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.28 Comm | 0.027199 | 0.027199 | 0.027199 | 0.0 | 2.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.08037 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971660 -507.02221 -507.02221 -35.330502 -248.10454 -88.246561 230.3596 -507.02221 0 971700 -507.02264 -507.02264 -16.506124 -28.9929 -35.956187 15.430715 -507.02264 0 971800 -507.02268 -507.02268 -6.9609098 -5.6726405 -9.86253 -5.3475591 -507.02268 0 971900 -507.02268 -507.02268 -0.93982056 -1.1841864 -1.1824211 -0.45285417 -507.02268 0 972000 -507.02268 -507.02268 0.053062169 -0.074317165 0.086346884 0.14715679 -507.02268 0 972100 -507.02268 -507.02268 -0.0023640168 0.013293622 -0.020959469 0.00057379609 -507.02268 0 972200 -507.02268 -507.02268 -4.2985923e-07 3.0594918e-06 -6.9861095e-06 2.63704e-06 -507.02268 0 972300 -507.02268 -507.02268 -2.3601311e-07 -5.407255e-07 2.5065789e-07 -4.1797173e-07 -507.02268 0 972400 -507.02268 -507.02268 -3.2931735e-09 -3.6993487e-09 -1.6922576e-09 -4.4879143e-09 -507.02268 0 972420 -507.02268 -507.02268 -1.3709481e-09 -1.3891178e-09 -8.7940336e-10 -1.8443231e-09 -507.02268 0 Loop time of 0.801817 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.02220937 -507.022676046 -507.022676046 Force two-norm initial, final = 0.292612 4.31273e-12 Force max component initial, final = 0.196242 1.45878e-12 Final line search alpha, max atom move = 1 1.45878e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68293 | 0.68293 | 0.68293 | 0.0 | 85.17 Neigh | 0.027388 | 0.027388 | 0.027388 | 0.0 | 3.42 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 2.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.0675 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972420 -507.00044 -507.00044 -2.7059901 -83.005581 -67.230271 142.11788 -507.00044 0 972500 -507.00061 -507.00061 -1.6120791 0.60767665 -6.7054358 1.2615218 -507.00061 0 972600 -507.00061 -507.00061 0.29284872 0.17294238 0.3832844 0.32231938 -507.00061 0 972700 -507.00061 -507.00061 0.00039884013 0.0004007687 7.660334e-05 0.00071914834 -507.00061 0 972800 -507.00061 -507.00061 -2.1564744e-07 2.9661621e-05 -2.7501885e-05 -2.8066778e-06 -507.00061 0 972900 -507.00061 -507.00061 -1.3817858e-09 4.6503365e-08 -6.8087318e-08 1.7438596e-08 -507.00061 0 972902 -507.00061 -507.00061 6.2286768e-09 4.446528e-09 6.9818635e-09 7.257639e-09 -507.00061 0 Loop time of 0.468644 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.000441681 -507.000609779 -507.000609779 Force two-norm initial, final = 0.151603 1.1488e-11 Force max component initial, final = 0.112423 5.74123e-12 Final line search alpha, max atom move = 1 5.74123e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 87.62 Neigh | 0.0041313 | 0.0041313 | 0.0041313 | 0.0 | 0.88 Comm | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.79 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04027 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972902 -506.99567 -506.99567 0.44021794 17.512813 -50.877928 34.685769 -506.99567 0 973000 -506.99568 -506.99568 -0.086879674 -0.083798837 0.36818515 -0.54502534 -506.99568 0 973100 -506.99568 -506.99568 -9.9731548e-05 0.00079078015 0.001199515 -0.0022894898 -506.99568 0 973200 -506.99568 -506.99568 -9.1717819e-06 -0.0012751696 -0.00037266723 0.0016203215 -506.99568 0 973300 -506.99568 -506.99568 -2.2238426e-07 -8.0039812e-06 -1.4255229e-05 2.1592057e-05 -506.99568 0 973400 -506.99568 -506.99568 -1.3702524e-08 -1.4787072e-08 -1.4945346e-08 -1.1375154e-08 -506.99568 0 973412 -506.99568 -506.99568 -2.5353226e-10 -3.6482526e-09 8.4046862e-09 -5.5170303e-09 -506.99568 0 Loop time of 0.529986 on 1 procs for 510 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 = -506.995669646 -506.995682968 -506.995682968 Force two-norm initial, final = 0.0531988 1.00497e-11 Force max component initial, final = 0.0402504 6.64933e-12 Final line search alpha, max atom move = 1 6.64933e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46399 | 0.46399 | 0.46399 | 0.0 | 87.55 Neigh | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.35 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 2.90 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04812 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973412 -507.00759 -507.00759 -0.18357914 118.45986 -37.145658 -81.864935 -507.00759 0 973500 -507.00765 -507.00765 -0.31334812 0.66261794 -0.45524449 -1.1474178 -507.00765 0 973600 -507.00765 -507.00765 -0.082629346 -0.11293451 0.17825101 -0.31320454 -507.00765 0 973700 -507.00765 -507.00765 -0.098283786 0.011660487 -0.10647643 -0.20003541 -507.00765 0 973800 -507.00765 -507.00765 -0.00036310979 0.0053916286 1.2221686e-05 -0.0064931797 -507.00765 0 973900 -507.00765 -507.00765 -6.6286854e-07 6.8225007e-06 -1.0392404e-05 1.5812978e-06 -507.00765 0 974000 -507.00765 -507.00765 -5.0954695e-09 6.1430507e-08 2.6172842e-08 -1.0288976e-07 -507.00765 0 974094 -507.00765 -507.00765 3.2542514e-09 1.8804394e-09 2.6069374e-10 7.621621e-09 -507.00765 0 Loop time of 0.706811 on 1 procs for 682 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.007587707 -507.00764629 -507.00764629 Force two-norm initial, final = 0.121964 1.05963e-11 Force max component initial, final = 0.0937175 6.02969e-12 Final line search alpha, max atom move = 1 6.02969e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61516 | 0.61516 | 0.61516 | 0.0 | 87.03 Neigh | 0.0091598 | 0.0091598 | 0.0091598 | 0.0 | 1.30 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.82 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.10 Other | | 0.06174 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 974094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974094 -507.03851 -507.03851 -3.7622 213.34355 -11.544489 -213.08566 -507.03851 0 974100 -507.03872 -507.03872 15.866072 -24.055267 17.028148 54.625336 -507.03872 0 974200 -507.03882 -507.03882 3.1929914 -1.044266 0.96943731 9.6538029 -507.03882 0 974300 -507.03882 -507.03882 0.75146774 -1.1685091 2.1195239 1.3033884 -507.03882 0 974400 -507.03882 -507.03882 0.086966882 0.33287383 -1.1287752 1.056802 -507.03882 0 974500 -507.03882 -507.03882 0.044364599 0.037438097 0.037907725 0.057747973 -507.03882 0 974600 -507.03882 -507.03882 0.00036720884 -1.3023046e-05 -0.00069042278 0.0018050724 -507.03882 0 974700 -507.03882 -507.03882 1.2974115e-05 1.9237782e-05 5.6584681e-05 -3.6900119e-05 -507.03882 0 974800 -507.03882 -507.03882 2.0585723e-05 2.1173529e-05 2.085147e-05 1.973217e-05 -507.03882 0 974900 -507.03882 -507.03882 -1.1226124e-08 1.0709709e-07 -8.8453797e-09 -1.3193008e-07 -507.03882 0 975000 -507.03882 -507.03882 -1.0456103e-08 -1.3812956e-08 -1.3472259e-08 -4.0830949e-09 -507.03882 0 975100 -507.03882 -507.03882 6.167689e-09 7.3503306e-09 2.4223788e-09 8.7303575e-09 -507.03882 0 975107 -507.03882 -507.03882 5.0000804e-10 1.3529535e-09 1.2408972e-09 -1.0938266e-09 -507.03882 0 Loop time of 1.04336 on 1 procs for 1013 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.03850528 -507.038824383 -507.038824383 Force two-norm initial, final = 0.249835 2.13633e-12 Force max component initial, final = 0.168775 1.07014e-12 Final line search alpha, max atom move = 1 1.07014e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.899 | 0.899 | 0.899 | 0.0 | 86.16 Neigh | 0.022777 | 0.022777 | 0.022777 | 0.0 | 2.18 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 2.86 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.09 Other | | 0.09054 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975107 -507.09035 -507.09035 13.986682 364.87878 15.330001 -338.24874 -507.09035 0 975200 -507.09109 -507.09109 -45.860317 -49.641542 -64.967307 -22.972102 -507.09109 0 975300 -507.0911 -507.0911 3.0026359 3.4364702 1.6061738 3.9652639 -507.0911 0 975400 -507.0911 -507.0911 0.35718204 0.55845062 0.40365514 0.10944037 -507.0911 0 975500 -507.0911 -507.0911 0.02172645 0.23443606 -0.21103658 0.041779866 -507.0911 0 975600 -507.0911 -507.0911 0.0027021002 0.0030293223 0.0028635824 0.0022133959 -507.0911 0 975700 -507.0911 -507.0911 1.0776399e-05 -1.7267542e-06 8.6194159e-06 2.5436534e-05 -507.0911 0 975800 -507.0911 -507.0911 7.6175454e-09 3.9721455e-09 2.7705026e-09 1.6109988e-08 -507.0911 0 975854 -507.0911 -507.0911 -3.34466e-09 -1.9512701e-09 -6.2831803e-09 -1.7995296e-09 -507.0911 0 Loop time of 0.758579 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.09034925 -507.091096044 -507.091096044 Force two-norm initial, final = 0.409343 8.62916e-12 Force max component initial, final = 0.288621 4.96965e-12 Final line search alpha, max atom move = 1 4.96965e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65189 | 0.65189 | 0.65189 | 0.0 | 85.94 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 2.58 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 2.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.0645 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975854 -507.16307 -507.16307 24.603206 510.38372 29.720776 -466.29487 -507.16307 0 975900 -507.16437 -507.16437 -80.942288 -156.55278 -18.595207 -67.678877 -507.16437 0 976000 -507.16442 -507.16442 -1.9541571 6.0014784 -1.8981143 -9.9658353 -507.16442 0 976100 -507.16442 -507.16442 -1.0216172 -1.8183179 1.6918064 -2.9383403 -507.16442 0 976200 -507.16442 -507.16442 0.99603514 0.21915149 1.7167459 1.0522081 -507.16442 0 976300 -507.16442 -507.16442 0.33201629 0.30206566 0.38545466 0.30852855 -507.16442 0 976400 -507.16442 -507.16442 0.02951356 0.040047502 0.041533876 0.0069593018 -507.16442 0 976500 -507.16442 -507.16442 0.015524619 0.030807209 0.03158032 -0.015813672 -507.16442 0 976600 -507.16442 -507.16442 -0.048299223 -0.062386536 -0.034918361 -0.047592771 -507.16442 0 976700 -507.16442 -507.16442 -3.2556624e-05 -1.7849e-05 -3.8750446e-05 -4.1070425e-05 -507.16442 0 976800 -507.16442 -507.16442 -6.8000591e-08 -3.2625526e-08 -7.6477633e-09 -1.6372848e-07 -507.16442 0 976900 -507.16442 -507.16442 -1.6781277e-08 -2.2521314e-08 -8.8585874e-09 -1.8963929e-08 -507.16442 0 976978 -507.16442 -507.16442 -1.9393877e-08 -3.5441826e-08 -5.6176654e-09 -1.712214e-08 -507.16442 0 Loop time of 1.20185 on 1 procs for 1124 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 = -507.163072956 -507.164418849 -507.164418849 Force two-norm initial, final = 0.567421 3.17932e-11 Force max component initial, final = 0.403652 2.8021e-11 Final line search alpha, max atom move = 1 2.8021e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 84.88 Neigh | 0.043003 | 0.043003 | 0.043003 | 0.0 | 3.58 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 2.90 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.10 Other | | 0.1025 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 89 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 : 976978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976978 -507.25528 -507.25528 17.804811 609.06416 41.490669 -597.1404 -507.25528 0 977000 -507.25719 -507.25719 229.60489 243.90246 288.54642 156.3658 -507.25719 0 977100 -507.2574 -507.2574 4.8414788 3.6997727 15.440881 -4.6162169 -507.2574 0 977200 -507.25741 -507.25741 2.0295993 0.94745385 1.9807017 3.1606423 -507.25741 0 977300 -507.25741 -507.25741 2.3451029 1.321192 2.1050263 3.6090903 -507.25741 0 977400 -507.25741 -507.25741 0.023406724 0.10966506 0.080907415 -0.12035231 -507.25741 0 977500 -507.25741 -507.25741 -0.043342273 -0.03795719 -0.047551983 -0.044517645 -507.25741 0 977600 -507.25741 -507.25741 -0.0021841417 -0.0016466452 -0.0031664999 -0.0017392798 -507.25741 0 977700 -507.25741 -507.25741 -3.1225287e-05 -0.00012680419 6.1489623e-05 -2.836129e-05 -507.25741 0 977800 -507.25741 -507.25741 3.8095073e-08 -3.5517778e-07 1.2464129e-07 3.4482171e-07 -507.25741 0 977900 -507.25741 -507.25741 4.3882365e-09 -2.7402109e-09 6.3484643e-09 9.5564562e-09 -507.25741 0 977945 -507.25741 -507.25741 -8.1866368e-09 -1.5422371e-08 -1.1438352e-09 -7.9937046e-09 -507.25741 0 Loop time of 1.05559 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.255284858 -507.257409708 -507.257409708 Force two-norm initial, final = 0.701167 1.40482e-11 Force max component initial, final = 0.481605 1.21901e-11 Final line search alpha, max atom move = 1 1.21901e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90736 | 0.90736 | 0.90736 | 0.0 | 85.96 Neigh | 0.025122 | 0.025122 | 0.025122 | 0.0 | 2.38 Comm | 0.029999 | 0.029999 | 0.029999 | 0.0 | 2.84 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.10 Other | | 0.09186 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977945 -507.36484 -507.36484 -17.498931 641.50089 54.486323 -748.484 -507.36484 0 978000 -507.36791 -507.36791 -15.457184 -20.813686 -14.296947 -11.260918 -507.36791 0 978100 -507.368 -507.368 1.8153374 -0.65746365 8.9138105 -2.8103345 -507.368 0 978200 -507.368 -507.368 0.32741853 0.23238305 -0.83775118 1.5876237 -507.368 0 978300 -507.368 -507.368 1.214159 2.8446425 1.484874 -0.68703953 -507.368 0 978400 -507.368 -507.368 -0.61104662 -0.64540322 -0.45703652 -0.73070013 -507.368 0 978500 -507.368 -507.368 -0.0035856477 -0.0051226359 -0.0041329361 -0.001501371 -507.368 0 978600 -507.368 -507.368 -2.2904706e-06 -3.4764227e-06 -3.2717373e-06 -1.232519e-07 -507.368 0 978700 -507.368 -507.368 5.9744234e-09 1.7592589e-08 -8.2712595e-09 8.6019404e-09 -507.368 0 978780 -507.368 -507.368 4.8286012e-10 -1.2884097e-08 8.3128286e-09 6.0198488e-09 -507.368 0 Loop time of 0.869007 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.364840811 -507.368000667 -507.368000667 Force two-norm initial, final = 0.813555 1.46447e-11 Force max component initial, final = 0.591716 1.01809e-11 Final line search alpha, max atom move = 1 1.01809e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74647 | 0.74647 | 0.74647 | 0.0 | 85.90 Neigh | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.75 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 2.83 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.09 Other | | 0.0731 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 53 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 : 978780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978780 -507.4897 -507.4897 -98.078596 599.84117 66.197515 -960.27448 -507.4897 0 978800 -507.49366 -507.49366 -32.913872 -81.037841 -9.6111149 -8.0926605 -507.49366 0 978900 -507.49437 -507.49437 -1.4958674 -3.5991275 -3.2354558 2.3469812 -507.49437 0 979000 -507.49438 -507.49438 2.2211535 -1.3869395 4.2443076 3.8060923 -507.49438 0 979100 -507.49438 -507.49438 -1.4293737 -0.65087524 -2.3009374 -1.3363083 -507.49438 0 979200 -507.49438 -507.49438 -0.14135807 -0.16397154 -0.089149871 -0.17095279 -507.49438 0 979300 -507.49438 -507.49438 -3.2258016e-05 -0.00030022549 6.7530295e-05 0.00013592115 -507.49438 0 979400 -507.49438 -507.49438 -1.4465876e-05 -2.8869462e-05 4.3924829e-06 -1.8920649e-05 -507.49438 0 979500 -507.49438 -507.49438 -9.1160179e-08 5.5997555e-08 -4.2113897e-07 9.1660877e-08 -507.49438 0 979600 -507.49438 -507.49438 3.864845e-09 2.7007357e-09 5.865801e-09 3.0279982e-09 -507.49438 0 979622 -507.49438 -507.49438 4.2245775e-09 3.395818e-09 5.2544636e-09 4.023451e-09 -507.49438 0 Loop time of 0.900175 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.489702981 -507.494383016 -507.494383016 Force two-norm initial, final = 0.93718 6.1277e-12 Force max component initial, final = 0.758949 4.15192e-12 Final line search alpha, max atom move = 1 4.15192e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76984 | 0.76984 | 0.76984 | 0.0 | 85.52 Neigh | 0.027758 | 0.027758 | 0.027758 | 0.0 | 3.08 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 2.85 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.07588 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979622 -507.62912 -507.62912 -206.90364 508.74578 74.775975 -1204.2327 -507.62912 0 979700 -507.63561 -507.63561 57.486893 74.058282 43.816735 54.585662 -507.63561 0 979800 -507.63566 -507.63566 2.9707125 6.2552386 1.6386026 1.0182964 -507.63566 0 979900 -507.63566 -507.63566 1.8827782 2.5764796 1.235185 1.8366701 -507.63566 0 980000 -507.63566 -507.63566 -0.39529521 0.11442163 -0.68501262 -0.61529463 -507.63566 0 980100 -507.63566 -507.63566 -0.10759796 -0.14289445 -0.124265 -0.05563444 -507.63566 0 980200 -507.63566 -507.63566 -0.036112763 0.043972313 0.07413346 -0.22644406 -507.63566 0 980300 -507.63566 -507.63566 -0.019961762 0.18900918 -0.22027601 -0.028618461 -507.63566 0 980400 -507.63566 -507.63566 0.0046835909 0.0017696173 0.0026388629 0.0096422926 -507.63566 0 980500 -507.63566 -507.63566 1.6732477e-07 3.6454653e-07 1.7142485e-07 -3.399708e-08 -507.63566 0 980600 -507.63566 -507.63566 -4.980974e-09 -5.1050672e-11 -8.2150103e-09 -6.6768611e-09 -507.63566 0 980601 -507.63566 -507.63566 5.556562e-09 2.2496952e-09 -4.5454191e-08 5.9874182e-08 -507.63566 0 Loop time of 1.02197 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.629120012 -507.635659706 -507.635659706 Force two-norm initial, final = 1.0822 5.99864e-11 Force max component initial, final = 0.951444 4.73102e-11 Final line search alpha, max atom move = 1 4.73102e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87889 | 0.87889 | 0.87889 | 0.0 | 86.00 Neigh | 0.02709 | 0.02709 | 0.02709 | 0.0 | 2.65 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 2.83 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.09 Other | | 0.08589 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980601 -507.78306 -507.78306 -316.26298 375.67041 63.996128 -1388.4555 -507.78306 0 980700 -507.79098 -507.79098 -40.874737 -26.205878 -56.058999 -40.359334 -507.79098 0 980800 -507.79103 -507.79103 2.369931 3.4430617 1.910138 1.7565932 -507.79103 0 980900 -507.79103 -507.79103 -0.84656742 -1.224575 -0.08426762 -1.2308596 -507.79103 0 981000 -507.79103 -507.79103 -0.14855063 -0.68622854 0.41130054 -0.1707239 -507.79103 0 981100 -507.79103 -507.79103 -0.00034325788 0.00030394195 -0.0048329146 0.003499199 -507.79103 0 981200 -507.79103 -507.79103 -1.0015375e-05 -2.7326862e-05 -4.0186806e-05 3.7467544e-05 -507.79103 0 981300 -507.79103 -507.79103 3.4784571e-08 -5.6251515e-08 -1.2110478e-07 2.8171001e-07 -507.79103 0 981400 -507.79103 -507.79103 4.9440476e-08 1.0557674e-07 4.029913e-08 2.4455579e-09 -507.79103 0 981500 -507.79103 -507.79103 4.33908e-10 1.1243787e-09 -1.1708215e-09 1.3481668e-09 -507.79103 0 981508 -507.79103 -507.79103 7.9546919e-10 -6.6919829e-10 1.5533484e-09 1.5022575e-09 -507.79103 0 Loop time of 0.977789 on 1 procs for 907 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.783062307 -507.791026579 -507.791026579 Force two-norm initial, final = 1.19122 2.4184e-12 Force max component initial, final = 1.09656 1.22632e-12 Final line search alpha, max atom move = 1 1.22632e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83082 | 0.83082 | 0.83082 | 0.0 | 84.97 Neigh | 0.036251 | 0.036251 | 0.036251 | 0.0 | 3.71 Comm | 0.027963 | 0.027963 | 0.027963 | 0.0 | 2.86 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.08163 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 73 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 : 981508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981508 -507.94842 -507.94842 -345.43256 252.1383 77.857273 -1366.2933 -507.94842 0 981600 -507.95509 -507.95509 -47.531504 -64.01269 -8.3125121 -70.269309 -507.95509 0 981700 -507.95519 -507.95519 5.0195421 -5.182967 1.7680841 18.473509 -507.95519 0 981800 -507.9552 -507.9552 -0.48156966 1.3108813 3.1470498 -5.9026401 -507.9552 0 981900 -507.9552 -507.9552 0.17718499 0.83478636 0.2343587 -0.5375901 -507.9552 0 982000 -507.9552 -507.9552 0.044539473 0.079444958 0.026878058 0.027295403 -507.9552 0 982100 -507.9552 -507.9552 0.0022193175 0.0033993694 0.0003981006 0.0028604826 -507.9552 0 982200 -507.9552 -507.9552 1.4361373e-05 2.6508407e-05 -1.498018e-05 3.1555892e-05 -507.9552 0 982300 -507.9552 -507.9552 -3.3821882e-08 5.3853035e-08 -1.3833007e-07 -1.6988615e-08 -507.9552 0 982400 -507.9552 -507.9552 2.2510937e-10 3.0555422e-09 3.2665147e-09 -5.6467289e-09 -507.9552 0 982414 -507.9552 -507.9552 -9.6817641e-10 -1.9521027e-10 9.6415493e-10 -3.6734739e-09 -507.9552 0 Loop time of 1.07195 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.948419965 -507.955200667 -507.955200667 Force two-norm initial, final = 1.15197 4.8241e-12 Force max component initial, final = 1.0786 2.9004e-12 Final line search alpha, max atom move = 1 2.9004e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83744 | 0.83744 | 0.83744 | 0.0 | 78.12 Neigh | 0.11576 | 0.11576 | 0.11576 | 0.0 | 10.80 Comm | 0.034319 | 0.034319 | 0.034319 | 0.0 | 3.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.08326 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 233 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 : 982414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982414 -508.11064 -508.11064 -271.83655 152.36946 172.5754 -1140.4545 -508.11064 0 982500 -508.11454 -508.11454 -49.784405 -17.223366 -28.814613 -103.31523 -508.11454 0 982600 -508.11461 -508.11461 -6.2821703 -2.5832003 -2.0652233 -14.198087 -508.11461 0 982700 -508.11462 -508.11462 -0.27641041 -1.492246 -1.2535637 1.9165785 -508.11462 0 982800 -508.11462 -508.11462 -0.038066598 -0.15757938 0.1703064 -0.12692681 -508.11462 0 982900 -508.11462 -508.11462 -0.008252084 -0.046081349 0.034392847 -0.01306775 -508.11462 0 983000 -508.11462 -508.11462 -6.9120107e-05 -0.00031611435 0.00012321458 -1.4460552e-05 -508.11462 0 983100 -508.11462 -508.11462 -2.7824879e-07 -3.2968923e-07 1.0045647e-09 -5.060617e-07 -508.11462 0 983200 -508.11462 -508.11462 1.2098593e-07 2.938949e-08 1.7828343e-07 1.5528487e-07 -508.11462 0 983300 -508.11462 -508.11462 -6.002576e-09 -1.3359319e-09 -9.4629889e-09 -7.208807e-09 -508.11462 0 983338 -508.11462 -508.11462 -1.8956851e-10 -9.3348341e-10 7.2280045e-10 -3.5802257e-10 -508.11462 0 Loop time of 1.13593 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.110635221 -508.11461849 -508.11461849 Force two-norm initial, final = 0.959797 1.5782e-12 Force max component initial, final = 0.900025 7.36477e-13 Final line search alpha, max atom move = 1 7.36477e-13 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85374 | 0.85374 | 0.85374 | 0.0 | 75.16 Neigh | 0.15949 | 0.15949 | 0.15949 | 0.0 | 14.04 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 3.28 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.08 Other | | 0.08429 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 309 Dangerous builds = 262 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983338 -508.25347 -508.25347 -236.54623 -39.579692 282.221 -952.27999 -508.25347 0 983400 -508.25576 -508.25576 -17.460439 -10.473398 -8.0751151 -33.832804 -508.25576 0 983500 -508.25582 -508.25582 -1.5141415 0.37951179 -7.3694768 2.4475405 -508.25582 0 983600 -508.25582 -508.25582 -0.19636412 -0.97332118 0.0072004177 0.37702839 -508.25582 0 983700 -508.25582 -508.25582 -0.061415355 -0.33827711 0.26476261 -0.11073156 -508.25582 0 983800 -508.25582 -508.25582 0.00074103023 0.00046742911 0.0016839722 7.1689363e-05 -508.25582 0 983900 -508.25582 -508.25582 1.9731942e-06 -2.2364973e-05 -6.0010473e-05 8.8295028e-05 -508.25582 0 984000 -508.25582 -508.25582 -2.9315647e-06 -4.8145367e-06 -5.0200897e-07 -3.4781484e-06 -508.25582 0 984100 -508.25582 -508.25582 3.0611295e-10 1.3532781e-09 4.2665867e-09 -4.701526e-09 -508.25582 0 984169 -508.25582 -508.25582 3.8937392e-08 4.6710429e-08 2.6898541e-08 4.3203204e-08 -508.25582 0 Loop time of 0.9129 on 1 procs for 831 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 = -508.253465462 -508.255821725 -508.255821725 Force two-norm initial, final = 0.812673 5.46535e-11 Force max component initial, final = 0.751379 3.68507e-11 Final line search alpha, max atom move = 1 3.68507e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78307 | 0.78307 | 0.78307 | 0.0 | 85.78 Neigh | 0.027161 | 0.027161 | 0.027161 | 0.0 | 2.98 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.81 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.076 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984169 -508.36974 -508.36974 -279.70518 -327.49651 343.68884 -855.30787 -508.36974 0 984200 -508.37142 -508.37142 142.55442 126.89902 160.2364 140.52786 -508.37142 0 984300 -508.37151 -508.37151 2.7428402 14.21842 4.9151693 -10.905069 -508.37151 0 984400 -508.37151 -508.37151 -0.0085328829 1.6557616 1.230508 -2.9118683 -508.37151 0 984500 -508.37151 -508.37151 -0.20986549 0.12789856 0.93636185 -1.6938569 -508.37151 0 984600 -508.37151 -508.37151 0.11000054 -0.24521065 0.14551571 0.42969656 -508.37151 0 984700 -508.37151 -508.37151 0.0054081127 -0.0087566975 0.064356009 -0.039374973 -508.37151 0 984800 -508.37151 -508.37151 0.0037924971 0.0038228681 -0.00077955269 0.0083341758 -508.37151 0 984887 -508.37151 -508.37151 0.00019389769 -0.00069264978 -0.0006696745 0.0019440174 -508.37151 0 Loop time of 0.826159 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.369735182 -508.371510409 -508.371510409 Force two-norm initial, final = 0.791499 1.82186e-06 Force max component initial, final = 0.674771 1.53384e-06 Final line search alpha, max atom move = 1 1.53384e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 81.85 Neigh | 0.058674 | 0.058674 | 0.058674 | 0.0 | 7.10 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 2.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.06579 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984887 -508.45667 -508.45667 -294.4471 -549.10821 382.57261 -716.8057 -508.45667 0 984900 -508.45774 -508.45774 -6.0616697 38.74661 -32.149282 -24.782337 -508.45774 0 985000 -508.45797 -508.45797 -2.8162729 -8.9545881 1.022276 -0.51650668 -508.45797 0 985100 -508.45797 -508.45797 2.5887927 3.9740237 2.5911837 1.2011707 -508.45797 0 985200 -508.45797 -508.45797 -1.4461691 -0.14539493 -2.0329291 -2.1601833 -508.45797 0 985300 -508.45797 -508.45797 0.0076631501 0.016339423 0.010432725 -0.0037826983 -508.45797 0 985346 -508.45797 -508.45797 0.0071492628 0.01279126 0.0084428638 0.00021366491 -508.45797 0 Loop time of 0.527536 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.456670417 -508.457970212 -508.457970212 Force two-norm initial, final = 0.786452 1.72161e-05 Force max component initial, final = 0.565415 1.00902e-05 Final line search alpha, max atom move = 1 1.00902e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43935 | 0.43935 | 0.43935 | 0.0 | 83.28 Neigh | 0.029611 | 0.029611 | 0.029611 | 0.0 | 5.61 Comm | 0.015544 | 0.015544 | 0.015544 | 0.0 | 2.95 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.04248 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985346 -508.51157 -508.51157 -224.73819 -627.95915 425.70829 -471.96371 -508.51157 0 985400 -508.51222 -508.51222 11.32379 -18.820557 12.091084 40.700843 -508.51222 0 985500 -508.51224 -508.51224 -2.6001279 -3.6767232 1.6886507 -5.8123114 -508.51224 0 985600 -508.51224 -508.51224 -1.3359202 -1.4836699 -1.7954518 -0.72863902 -508.51224 0 985700 -508.51224 -508.51224 0.018440318 0.043898291 -0.014427077 0.025849738 -508.51224 0 985800 -508.51224 -508.51224 0.010874856 -0.13954647 0.14914014 0.023030903 -508.51224 0 985900 -508.51224 -508.51224 0.00079546592 -0.0015350734 0.0032145594 0.00070691183 -508.51224 0 986000 -508.51224 -508.51224 8.3579627e-06 -4.6196607e-05 2.8418646e-05 4.2851849e-05 -508.51224 0 986100 -508.51224 -508.51224 -1.9757068e-08 -1.3792947e-07 -1.9682693e-07 2.754852e-07 -508.51224 0 986154 -508.51224 -508.51224 -2.8726903e-08 -4.0988319e-08 -2.2407201e-08 -2.2785188e-08 -508.51224 0 Loop time of 0.819462 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.511573217 -508.512236465 -508.512236465 Force two-norm initial, final = 0.710782 6.31842e-11 Force max component initial, final = 0.495251 3.23305e-11 Final line search alpha, max atom move = 1 3.23305e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70897 | 0.70897 | 0.70897 | 0.0 | 86.52 Neigh | 0.019084 | 0.019084 | 0.019084 | 0.0 | 2.33 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 2.76 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.06781 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986154 -508.53239 -508.53239 -83.059901 -573.26134 480.56506 -156.48342 -508.53239 0 986200 -508.53258 -508.53258 0.063658577 0.33843575 -11.004217 10.856757 -508.53258 0 986300 -508.53259 -508.53259 2.5903266 4.4209586 5.3542873 -2.0042661 -508.53259 0 986400 -508.53259 -508.53259 -1.018704 -4.2264081 1.203331 -0.033034814 -508.53259 0 986500 -508.53259 -508.53259 -0.63683776 -1.1163528 -0.63715623 -0.15700425 -508.53259 0 986600 -508.53259 -508.53259 -0.042614172 -0.26489539 -0.082020653 0.21907353 -508.53259 0 986700 -508.53259 -508.53259 -0.044762586 -0.042333921 -0.053319427 -0.038634409 -508.53259 0 986800 -508.53259 -508.53259 -0.00061240549 0.00088170342 0.003954416 -0.0066733358 -508.53259 0 986900 -508.53259 -508.53259 -1.3664766e-06 0.00010132626 -0.00010199089 -3.4347947e-06 -508.53259 0 987000 -508.53259 -508.53259 1.2698354e-08 -2.0671697e-09 3.6138874e-08 4.0233586e-09 -508.53259 0 987077 -508.53259 -508.53259 1.4382101e-09 -7.0258561e-09 2.0751904e-09 9.2652959e-09 -508.53259 0 Loop time of 0.927609 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.532393913 -508.532589877 -508.532589877 Force two-norm initial, final = 0.603646 1.0222e-11 Force max component initial, final = 0.452056 7.30631e-12 Final line search alpha, max atom move = 1 7.30631e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81173 | 0.81173 | 0.81173 | 0.0 | 87.51 Neigh | 0.010491 | 0.010491 | 0.010491 | 0.0 | 1.13 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 2.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.07849 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987077 -508.51964 -508.51964 61.137593 -480.39903 538.98861 124.8232 -508.51964 0 987100 -508.51979 -508.51979 -1.4924731 -1.3533022 -3.9661536 0.84203655 -508.51979 0 987200 -508.5198 -508.5198 0.44342723 -0.072058892 -0.21934794 1.6216885 -508.5198 0 987300 -508.5198 -508.5198 0.64760215 0.40102583 0.36097764 1.180803 -508.5198 0 987400 -508.5198 -508.5198 -0.13033392 -0.16174706 0.0095284149 -0.23878313 -508.5198 0 987500 -508.5198 -508.5198 0.006162972 0.0063809885 -0.0012842849 0.013392212 -508.5198 0 987600 -508.5198 -508.5198 4.1437885e-05 0.00078282905 -9.6697692e-05 -0.0005618177 -508.5198 0 987700 -508.5198 -508.5198 1.453171e-06 1.5916457e-06 1.1048372e-06 1.66303e-06 -508.5198 0 987800 -508.5198 -508.5198 1.5695045e-08 -4.2831292e-09 1.6048865e-08 3.5319398e-08 -508.5198 0 987900 -508.5198 -508.5198 1.5545313e-08 2.8431224e-08 2.1914902e-08 -3.7101848e-09 -508.5198 0 987918 -508.5198 -508.5198 6.3743969e-09 7.0334023e-09 6.9599196e-09 5.1298688e-09 -508.5198 0 Loop time of 0.861205 on 1 procs for 841 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 = -508.519639096 -508.519797395 -508.519797395 Force two-norm initial, final = 0.578486 9.31777e-12 Force max component initial, final = 0.42501 5.54769e-12 Final line search alpha, max atom move = 1 5.54769e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75905 | 0.75905 | 0.75905 | 0.0 | 88.14 Neigh | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.28 Comm | 0.02367 | 0.02367 | 0.02367 | 0.0 | 2.75 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.07504 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987918 -508.47624 -508.47624 149.1125 -424.73461 586.03856 286.03355 -508.47624 0 988000 -508.47651 -508.47651 8.7713828 9.2949362 9.2258609 7.7933512 -508.47651 0 988100 -508.47651 -508.47651 0.98765017 2.4510887 1.3514412 -0.83957936 -508.47651 0 988200 -508.47651 -508.47651 0.17546556 0.43249696 0.3809582 -0.28705847 -508.47651 0 988300 -508.47651 -508.47651 0.17225394 -0.045990218 0.44647544 0.1162766 -508.47651 0 988400 -508.47651 -508.47651 0.058192591 0.066410409 0.039193904 0.06897346 -508.47651 0 988452 -508.47651 -508.47651 0.0035369241 0.0063722419 0.00033637792 0.0039021525 -508.47651 0 Loop time of 0.555718 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 = energy tolerance Energy initial, next-to-last, final = -508.476239126 -508.476511192 -508.476511192 Force two-norm initial, final = 0.61574 6.62073e-06 Force max component initial, final = 0.462126 5.02658e-06 Final line search alpha, max atom move = 1 5.02658e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48509 | 0.48509 | 0.48509 | 0.0 | 87.29 Neigh | 0.0083034 | 0.0083034 | 0.0083034 | 0.0 | 1.49 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04649 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988452 -508.40651 -508.40651 184.82367 -401.99625 606.85931 349.60794 -508.40651 0 988500 -508.40683 -508.40683 -1.1535279 -4.8033296 -0.15536546 1.4981114 -508.40683 0 988600 -508.40684 -508.40684 -0.24413055 0.11403261 -0.7772887 -0.069135565 -508.40684 0 988700 -508.40684 -508.40684 0.10782058 0.59673259 -0.090570697 -0.18270017 -508.40684 0 988800 -508.40684 -508.40684 -0.19994251 0.042347268 -0.24903367 -0.39314115 -508.40684 0 988900 -508.40684 -508.40684 -0.0059707137 -0.0029434727 -0.0089011071 -0.0060675613 -508.40684 0 989000 -508.40684 -508.40684 -3.3710298e-07 -2.6099503e-06 1.5121599e-06 8.6481434e-08 -508.40684 0 989100 -508.40684 -508.40684 2.5294268e-08 1.7122789e-07 5.9178185e-08 -1.5452327e-07 -508.40684 0 989107 -508.40684 -508.40684 -9.0062208e-09 -9.151032e-09 -7.3915551e-09 -1.0476075e-08 -508.40684 0 Loop time of 0.68731 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.406512286 -508.406836893 -508.406836893 Force two-norm initial, final = 0.639244 1.81368e-11 Force max component initial, final = 0.478584 8.26177e-12 Final line search alpha, max atom move = 1 8.26177e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 87.34 Neigh | 0.0094988 | 0.0094988 | 0.0094988 | 0.0 | 1.38 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 2.75 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.09 Other | | 0.05786 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989107 -508.318 -508.318 235.47718 -321.58843 592.36548 435.65449 -508.318 0 989200 -508.31848 -508.31848 1.6455643 0.77779818 -1.045523 5.2044177 -508.31848 0 989300 -508.31848 -508.31848 -0.0022113404 -0.0063394022 -0.035405913 0.035111294 -508.31848 0 989400 -508.31848 -508.31848 -1.7806753e-05 -3.2167409e-05 -1.6582936e-05 -4.669914e-06 -508.31848 0 989500 -508.31848 -508.31848 4.7861131e-08 9.461278e-08 -9.405766e-09 5.837638e-08 -508.31848 0 989600 -508.31848 -508.31848 3.8016388e-08 2.6917913e-08 5.1273619e-08 3.5857632e-08 -508.31848 0 989633 -508.31848 -508.31848 -1.4408174e-09 -3.8406038e-09 -1.8943581e-09 1.4125097e-09 -508.31848 0 Loop time of 0.572279 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.318000262 -508.31847882 -508.31847882 Force two-norm initial, final = 0.637507 4.69296e-12 Force max component initial, final = 0.467203 3.03018e-12 Final line search alpha, max atom move = 1 3.03018e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 86.50 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.16 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 2.77 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04843 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989633 -508.22493 -508.22493 355.07742 -91.365843 534.68197 621.91612 -508.22493 0 989700 -508.22605 -508.22605 0.29620434 -15.617763 -12.175711 28.682087 -508.22605 0 989800 -508.22608 -508.22608 -2.0654329 -0.42779304 -3.0618481 -2.7066575 -508.22608 0 989900 -508.22608 -508.22608 0.22712496 0.20399422 -0.64382038 1.1212011 -508.22608 0 990000 -508.22608 -508.22608 0.7250965 0.66606262 0.64821574 0.86101113 -508.22608 0 990100 -508.22608 -508.22608 -0.002285291 -0.0028196271 -0.0024278144 -0.0016084316 -508.22608 0 990200 -508.22608 -508.22608 6.6138444e-07 -1.5383743e-06 2.7016864e-06 8.2084124e-07 -508.22608 0 990300 -508.22608 -508.22608 4.9086006e-09 1.7555657e-08 -7.6731445e-09 4.843289e-09 -508.22608 0 990358 -508.22608 -508.22608 3.1161927e-09 3.512317e-09 5.4766907e-09 3.5957033e-10 -508.22608 0 Loop time of 0.780222 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224929986 -508.226079196 -508.226079196 Force two-norm initial, final = 0.664054 7.42654e-12 Force max component initial, final = 0.49058 4.32053e-12 Final line search alpha, max atom move = 1 4.32053e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65881 | 0.65881 | 0.65881 | 0.0 | 84.44 Neigh | 0.033866 | 0.033866 | 0.033866 | 0.0 | 4.34 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 2.87 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06434 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990358 -508.14585 -508.14585 401.27595 95.730372 427.5188 680.57867 -508.14585 0 990400 -508.14733 -508.14733 2.6911426 3.4628574 2.6718233 1.9387472 -508.14733 0 990500 -508.14742 -508.14742 -1.2299874 -2.2195349 1.6871174 -3.1575448 -508.14742 0 990600 -508.14742 -508.14742 -0.18707447 -4.018898 2.9541332 0.5035414 -508.14742 0 990700 -508.14742 -508.14742 1.6724195 1.6434542 2.2808495 1.0929547 -508.14742 0 990800 -508.14742 -508.14742 -0.19325604 -0.23691688 -0.17645694 -0.1663943 -508.14742 0 990900 -508.14742 -508.14742 -0.010572925 -0.036572013 -0.01201942 0.016872658 -508.14742 0 991000 -508.14742 -508.14742 -0.0051898638 -0.01606262 0.0017630931 -0.0012700643 -508.14742 0 991100 -508.14742 -508.14742 -0.00010575274 -0.00012044289 -9.0468816e-05 -0.00010634652 -508.14742 0 991200 -508.14742 -508.14742 -1.0118966e-09 -1.2330631e-09 -2.1070823e-09 3.0445564e-10 -508.14742 0 991300 -508.14742 -508.14742 -1.1178594e-08 -1.0093065e-08 -1.2887267e-08 -1.055545e-08 -508.14742 0 991363 -508.14742 -508.14742 9.0734176e-09 5.5901094e-09 8.3219991e-09 1.3308144e-08 -508.14742 0 Loop time of 1.11171 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.145848152 -508.147424528 -508.147424528 Force two-norm initial, final = 0.657384 1.33167e-11 Force max component initial, final = 0.536985 1.05012e-11 Final line search alpha, max atom move = 1 1.05012e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96123 | 0.96123 | 0.96123 | 0.0 | 86.46 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.09 Comm | 0.030776 | 0.030776 | 0.030776 | 0.0 | 2.77 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.09 Other | | 0.09523 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991363 -508.08859 -508.08859 237.05248 -19.998065 280.97947 450.17604 -508.08859 0 991400 -508.0893 -508.0893 13.214882 13.2618 16.977153 9.4056939 -508.0893 0 991500 -508.08934 -508.08934 -2.4702153 -2.8139868 -2.6447533 -1.9519058 -508.08934 0 991600 -508.08935 -508.08935 0.25800771 0.26695369 0.47321141 0.033858044 -508.08935 0 991700 -508.08935 -508.08935 0.010883944 0.045446344 0.31629961 -0.32909412 -508.08935 0 991800 -508.08935 -508.08935 0.27053185 0.33654996 0.15184461 0.32320098 -508.08935 0 991900 -508.08935 -508.08935 7.4294764e-06 1.7988916e-05 -9.8342599e-06 1.4133773e-05 -508.08935 0 992000 -508.08935 -508.08935 1.6160899e-05 1.628028e-05 2.0606063e-05 1.1596354e-05 -508.08935 0 992100 -508.08935 -508.08935 -1.28772e-08 -2.4593121e-08 -2.3287961e-08 9.2494812e-09 -508.08935 0 992200 -508.08935 -508.08935 9.725897e-09 1.0087863e-08 1.1991637e-08 7.0981917e-09 -508.08935 0 992282 -508.08935 -508.08935 1.0244632e-08 -9.1442007e-09 1.8268727e-08 2.1609369e-08 -508.08935 0 Loop time of 0.936183 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088587021 -508.089345452 -508.089345452 Force two-norm initial, final = 0.432436 2.94868e-11 Force max component initial, final = 0.3553 1.70557e-11 Final line search alpha, max atom move = 1 1.70557e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81367 | 0.81367 | 0.81367 | 0.0 | 86.91 Neigh | 0.017775 | 0.017775 | 0.017775 | 0.0 | 1.90 Comm | 0.025882 | 0.025882 | 0.025882 | 0.0 | 2.76 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.10 Other | | 0.07768 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992282 -508.05071 -508.05071 62.816768 -136.63963 136.29294 188.79699 -508.05071 0 992300 -508.05084 -508.05084 4.6961004 42.239891 33.648729 -61.800319 -508.05084 0 992400 -508.05086 -508.05086 -1.4242757 -0.47335931 -4.4102354 0.61076767 -508.05086 0 992500 -508.05086 -508.05086 0.014418817 -3.4770434 2.2180277 1.3022722 -508.05086 0 992600 -508.05086 -508.05086 -1.3745505 -0.67237584 -1.8474874 -1.6037882 -508.05086 0 992700 -508.05086 -508.05086 0.062230731 0.13168053 0.144288 -0.089276335 -508.05086 0 992800 -508.05086 -508.05086 -0.00022770821 -0.00067544864 0.0052032136 -0.0052108896 -508.05086 0 992900 -508.05086 -508.05086 -2.1339253e-06 -3.6755763e-06 -1.3072352e-05 1.0346153e-05 -508.05086 0 993000 -508.05086 -508.05086 -3.3882091e-07 -1.4108976e-06 -9.0302554e-07 1.2974604e-06 -508.05086 0 993100 -508.05086 -508.05086 -1.1895135e-09 -4.2932893e-09 -2.4673872e-09 3.1921359e-09 -508.05086 0 993129 -508.05086 -508.05086 -3.3021682e-09 -7.4553022e-09 3.8337945e-09 -6.2849968e-09 -508.05086 0 Loop time of 0.869323 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050705924 -508.050860465 -508.050860465 Force two-norm initial, final = 0.218066 8.37357e-12 Force max component initial, final = 0.149036 5.88591e-12 Final line search alpha, max atom move = 1 5.88591e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76117 | 0.76117 | 0.76117 | 0.0 | 87.56 Neigh | 0.009156 | 0.009156 | 0.009156 | 0.0 | 1.05 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 2.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07411 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993129 -508.0316 -508.0316 -28.042818 -85.972128 14.587051 -12.743378 -508.0316 0 993200 -508.03162 -508.03162 1.7440517 0.071811501 3.1434145 2.016929 -508.03162 0 993300 -508.03162 -508.03162 0.025557937 -0.38920904 0.99476205 -0.5288792 -508.03162 0 993400 -508.03162 -508.03162 0.23042931 0.534344 0.12661502 0.030328902 -508.03162 0 993500 -508.03162 -508.03162 -0.0034102659 -0.028505361 -0.038908862 0.057183425 -508.03162 0 993600 -508.03162 -508.03162 0.0012519355 0.001227443 0.0021888686 0.00033949475 -508.03162 0 993700 -508.03162 -508.03162 2.792731e-05 -2.8242206e-06 2.5183897e-05 6.1422252e-05 -508.03162 0 993800 -508.03162 -508.03162 1.3076239e-08 -4.7089828e-08 1.6710197e-08 6.9608347e-08 -508.03162 0 993900 -508.03162 -508.03162 -1.0142577e-09 4.6998242e-10 -1.9722249e-10 -3.315533e-09 -508.03162 0 993928 -508.03162 -508.03162 -1.7241796e-09 1.8556561e-08 -9.7498473e-09 -1.3979253e-08 -508.03162 0 Loop time of 0.876729 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031602475 -508.031619164 -508.031619164 Force two-norm initial, final = 0.0713997 2.01448e-11 Force max component initial, final = 0.0678704 1.46497e-11 Final line search alpha, max atom move = 1 1.46497e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77221 | 0.77221 | 0.77221 | 0.0 | 88.08 Neigh | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.15 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.75 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.10 Other | | 0.07815 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993928 -508.03254 -508.03254 -112.51417 -46.055712 -108.77701 -182.70979 -508.03254 0 994000 -508.03277 -508.03277 -15.247564 -14.413112 -12.959613 -18.369967 -508.03277 0 994100 -508.03277 -508.03277 -2.7920578 -4.7920223 -4.7362149 1.1520637 -508.03277 0 994200 -508.03277 -508.03277 -0.06470981 -0.6139077 -1.3695418 1.7893201 -508.03277 0 994300 -508.03277 -508.03277 0.034375728 0.065765571 0.085425867 -0.048064256 -508.03277 0 994400 -508.03277 -508.03277 0.0017330799 0.00069620182 0.0040392412 0.00046379662 -508.03277 0 994500 -508.03277 -508.03277 2.1604941e-05 0.00012783518 2.3751707e-05 -8.6772061e-05 -508.03277 0 994600 -508.03277 -508.03277 -6.6994374e-07 2.4060322e-06 -2.1586088e-06 -2.2572546e-06 -508.03277 0 994700 -508.03277 -508.03277 -2.2032724e-08 7.4709349e-08 3.3905447e-09 -1.4419807e-07 -508.03277 0 994787 -508.03277 -508.03277 2.2429144e-09 5.9261912e-10 3.0044003e-09 3.1317237e-09 -508.03277 0 Loop time of 0.920179 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03253699 -508.032771061 -508.032771061 Force two-norm initial, final = 0.182381 5.77658e-12 Force max component initial, final = 0.144236 2.47219e-12 Final line search alpha, max atom move = 1 2.47219e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78643 | 0.78643 | 0.78643 | 0.0 | 85.47 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 3.20 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.10 Other | | 0.07686 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994787 -508.05587 -508.05587 -236.31188 -119.90716 -248.28758 -340.74091 -508.05587 0 994800 -508.05652 -508.05652 40.221043 86.260802 -39.021219 73.423547 -508.05652 0 994900 -508.05669 -508.05669 -2.2620523 -32.058582 11.126078 14.146347 -508.05669 0 995000 -508.0567 -508.0567 0.77561911 0.89012258 -0.65599176 2.0927265 -508.0567 0 995100 -508.0567 -508.0567 -0.73529609 -0.12441519 -1.5919474 -0.48952566 -508.0567 0 995200 -508.0567 -508.0567 0.033370228 -0.040672151 0.016720882 0.12406195 -508.0567 0 995300 -508.0567 -508.0567 0.00040731315 0.0003345815 0.00054570629 0.00034165165 -508.0567 0 995343 -508.0567 -508.0567 4.0036191e-06 5.983714e-06 2.1603901e-06 3.8667531e-06 -508.0567 0 Loop time of 0.612222 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.05587126 -508.056696314 -508.056696314 Force two-norm initial, final = 0.364234 5.9194e-09 Force max component initial, final = 0.268961 4.72233e-09 Final line search alpha, max atom move = 1 4.72233e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5109 | 0.5109 | 0.5109 | 0.0 | 83.45 Neigh | 0.032935 | 0.032935 | 0.032935 | 0.0 | 5.38 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 2.92 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.04984 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995343 -508.10228 -508.10228 -267.9434 -51.643319 -377.64945 -374.53743 -508.10228 0 995400 -508.10335 -508.10335 -6.8508815 -14.598162 -1.7930668 -4.1614155 -508.10335 0 995500 -508.10338 -508.10338 3.1822011 7.757348 4.7424003 -2.9531451 -508.10338 0 995600 -508.10338 -508.10338 -0.059186337 0.1805756 -0.1261048 -0.23202981 -508.10338 0 995700 -508.10338 -508.10338 0.056131074 0.69317814 0.058937372 -0.58372229 -508.10338 0 995800 -508.10338 -508.10338 -4.4276562e-05 0.00030334125 0.0013878531 -0.001824024 -508.10338 0 995900 -508.10338 -508.10338 -1.4397652e-05 -1.2776861e-05 -8.7554056e-05 5.7137961e-05 -508.10338 0 995988 -508.10338 -508.10338 2.554645e-07 5.0288654e-08 7.9200584e-07 -7.5901009e-08 -508.10338 0 Loop time of 0.728769 on 1 procs for 645 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 = -508.102277244 -508.103381612 -508.103381612 Force two-norm initial, final = 0.443583 8.49314e-10 Force max component initial, final = 0.298025 6.24913e-10 Final line search alpha, max atom move = 1 6.24913e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61428 | 0.61428 | 0.61428 | 0.0 | 84.29 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 4.32 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06117 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995988 -508.16126 -508.16126 -83.160556 308.76509 -470.29588 -87.950882 -508.16126 0 996000 -508.16157 -508.16157 8.0760566 -2.3119372 14.313811 12.226296 -508.16157 0 996100 -508.1616 -508.1616 -10.823118 -14.199034 -4.3601925 -13.910128 -508.1616 0 996200 -508.16161 -508.16161 1.6324232 4.1688533 1.5513333 -0.82291704 -508.16161 0 996300 -508.16161 -508.16161 0.77803084 -0.082928796 1.7477574 0.66926388 -508.16161 0 996400 -508.16161 -508.16161 -0.21974747 0.044750479 -0.27781038 -0.42618251 -508.16161 0 996500 -508.16161 -508.16161 0.14923619 0.046207651 0.14709458 0.25440632 -508.16161 0 996600 -508.16161 -508.16161 -0.15963713 -0.16482432 0.086721095 -0.40080817 -508.16161 0 996700 -508.16161 -508.16161 0.09902441 0.12153354 0.1028738 0.072665898 -508.16161 0 996800 -508.16161 -508.16161 0.0011358718 0.00048875234 0.0017027614 0.0012161015 -508.16161 0 996900 -508.16161 -508.16161 2.4840364e-05 -1.3318391e-05 1.9503518e-05 6.8335965e-05 -508.16161 0 996951 -508.16161 -508.16161 -1.9331536e-07 -1.0360348e-07 -6.5464653e-07 1.7830392e-07 -508.16161 0 Loop time of 1.03008 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.161259134 -508.161608525 -508.161608525 Force two-norm initial, final = 0.456684 2.07588e-09 Force max component initial, final = 0.371044 5.16558e-10 Final line search alpha, max atom move = 1 5.16558e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89914 | 0.89914 | 0.89914 | 0.0 | 87.29 Neigh | 0.01269 | 0.01269 | 0.01269 | 0.0 | 1.23 Comm | 0.028356 | 0.028356 | 0.028356 | 0.0 | 2.75 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.09 Other | | 0.08874 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996951 -508.21518 -508.21518 72.608649 570.10957 -523.9458 171.66219 -508.21518 0 997000 -508.21537 -508.21537 7.9858628 4.5795137 -9.2555242 28.633599 -508.21537 0 997100 -508.21538 -508.21538 0.33944633 -2.5749322 1.3727387 2.2205325 -508.21538 0 997200 -508.21538 -508.21538 -0.46679022 -1.2385262 -0.64326796 0.48142353 -508.21538 0 997300 -508.21538 -508.21538 0.0555448 -0.066908038 0.037547125 0.19599531 -508.21538 0 997400 -508.21538 -508.21538 0.0010556544 0.034937403 -0.007797971 -0.023972469 -508.21538 0 997500 -508.21538 -508.21538 2.3631985e-05 9.4578858e-06 -5.2613101e-05 0.00011405117 -508.21538 0 997600 -508.21538 -508.21538 9.9513425e-06 8.0434993e-06 1.8674058e-05 3.13647e-06 -508.21538 0 997700 -508.21538 -508.21538 -2.8229557e-08 -6.7230292e-07 1.0241618e-06 -4.3654752e-07 -508.21538 0 997800 -508.21538 -508.21538 -3.8675609e-08 -6.1710176e-08 -1.5100739e-08 -3.9215913e-08 -508.21538 0 997811 -508.21538 -508.21538 3.8364773e-09 8.9492171e-09 -4.5352938e-10 3.0137442e-09 -508.21538 0 Loop time of 0.875989 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.215181709 -508.215376509 -508.215376509 Force two-norm initial, final = 0.626519 9.62492e-12 Force max component initial, final = 0.449759 7.05851e-12 Final line search alpha, max atom move = 1 7.05851e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76215 | 0.76215 | 0.76215 | 0.0 | 87.00 Neigh | 0.014379 | 0.014379 | 0.014379 | 0.0 | 1.64 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 2.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.07414 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997811 -508.25472 -508.25472 104.64522 637.14535 -549.8968 226.6871 -508.25472 0 997900 -508.25496 -508.25496 -2.8244368 9.7070025 -10.676646 -7.5036671 -508.25496 0 998000 -508.25496 -508.25496 -1.1884322 -2.1760417 -0.21556223 -1.1736926 -508.25496 0 998100 -508.25496 -508.25496 -0.13099965 0.42719587 -0.88288392 0.062689099 -508.25496 0 998200 -508.25496 -508.25496 0.0020119507 -0.076078964 0.015173172 0.066941644 -508.25496 0 998300 -508.25496 -508.25496 -8.3141197e-05 -0.00021572806 -3.3878198e-05 1.8267012e-07 -508.25496 0 998400 -508.25496 -508.25496 -4.7757543e-07 -8.4470701e-07 -4.9906939e-07 -8.8949882e-08 -508.25496 0 998453 -508.25496 -508.25496 -7.0157219e-08 -6.5264473e-08 -4.8850989e-08 -9.6356194e-08 -508.25496 0 Loop time of 0.681153 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.254722782 -508.254955841 -508.254955841 Force two-norm initial, final = 0.688077 1.09663e-10 Force max component initial, final = 0.502672 7.60185e-11 Final line search alpha, max atom move = 1 7.60185e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59311 | 0.59311 | 0.59311 | 0.0 | 87.07 Neigh | 0.0092046 | 0.0092046 | 0.0092046 | 0.0 | 1.35 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 2.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05901 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998453 -508.27546 -508.27546 58.555494 608.8355 -558.55905 125.39004 -508.27546 0 998500 -508.27564 -508.27564 -6.6246205 -25.41135 -18.56861 24.106098 -508.27564 0 998600 -508.27565 -508.27565 0.45097198 5.0331772 1.8539947 -5.534256 -508.27565 0 998700 -508.27565 -508.27565 2.2693819 4.1072252 3.5081611 -0.80724055 -508.27565 0 998800 -508.27565 -508.27565 0.80845706 -0.60613033 -0.6273453 3.6588468 -508.27565 0 998900 -508.27565 -508.27565 0.0020021069 0.035392401 0.0046703362 -0.034056417 -508.27565 0 999000 -508.27565 -508.27565 0.0045455103 0.0025487383 0.0074790389 0.0036087536 -508.27565 0 999100 -508.27565 -508.27565 3.8094046e-06 3.9920165e-06 -2.3558788e-06 9.792076e-06 -508.27565 0 999200 -508.27565 -508.27565 6.7079095e-09 -1.3368498e-08 -6.7603504e-08 1.0109573e-07 -508.27565 0 999300 -508.27565 -508.27565 -2.6851241e-08 1.6408364e-08 -7.3567362e-08 -2.3394723e-08 -508.27565 0 999345 -508.27565 -508.27565 2.9260536e-09 9.0139659e-09 -2.5275879e-10 1.6953695e-11 -508.27565 0 Loop time of 0.978962 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.275464077 -508.275648726 -508.275648726 Force two-norm initial, final = 0.659663 7.85521e-12 Force max component initial, final = 0.480379 7.11037e-12 Final line search alpha, max atom move = 1 7.11037e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81795 | 0.81795 | 0.81795 | 0.0 | 83.55 Neigh | 0.049753 | 0.049753 | 0.049753 | 0.0 | 5.08 Comm | 0.028685 | 0.028685 | 0.028685 | 0.0 | 2.93 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.09 Other | | 0.08145 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999345 -508.27481 -508.27481 -14.020329 550.08961 -558.56776 -33.582837 -508.27481 0 999400 -508.27496 -508.27496 1.3122285 2.0222285 0.87341234 1.0410447 -508.27496 0 999500 -508.27496 -508.27496 2.1297414 2.4936701 3.550097 0.34545703 -508.27496 0 999600 -508.27497 -508.27497 1.4923572 0.12250703 2.7555578 1.5990067 -508.27497 0 999700 -508.27497 -508.27497 -0.37116541 -0.022824734 -0.30140994 -0.78926155 -508.27497 0 999800 -508.27497 -508.27497 0.12666225 -0.30581333 -0.17787555 0.86367563 -508.27497 0 999900 -508.27497 -508.27497 0.0015680934 0.0018862574 0.0024199617 0.000398061 -508.27497 0 1000000 -508.27497 -508.27497 6.7952532e-06 1.1023412e-06 0.00021340192 -0.0001941185 -508.27497 0 1000100 -508.27497 -508.27497 -2.3598726e-06 -2.4253264e-06 -2.4230994e-06 -2.231192e-06 -508.27497 0 1000197 -508.27497 -508.27497 -6.2002615e-09 -1.5621084e-08 -1.7560827e-08 1.4581126e-08 -508.27497 0 Loop time of 0.904855 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.274812331 -508.274966375 -508.274966375 Force two-norm initial, final = 0.61927 2.34241e-11 Force max component initial, final = 0.440738 1.38601e-11 Final line search alpha, max atom move = 1 1.38601e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79421 | 0.79421 | 0.79421 | 0.0 | 87.77 Neigh | 0.0055368 | 0.0055368 | 0.0055368 | 0.0 | 0.61 Comm | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.10 Other | | 0.07891 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000197 -508.25076 -508.25076 -53.406079 496.83255 -554.77552 -102.27527 -508.25076 0 1000200 -508.25088 -508.25088 -14.346227 -42.526579 20.407807 -20.919908 -508.25088 0 1000300 -508.25091 -508.25091 1.6857535 -0.69638757 2.3602293 3.3934189 -508.25091 0 1000400 -508.25091 -508.25091 0.073217471 0.02866621 0.051804882 0.13918132 -508.25091 0 1000500 -508.25091 -508.25091 0.0018564113 -0.020153683 0.0046210487 0.021101868 -508.25091 0 1000600 -508.25091 -508.25091 2.3047947e-06 0.003370659 0.0054251277 -0.0087888723 -508.25091 0 1000700 -508.25091 -508.25091 4.4245677e-07 3.5235111e-07 6.6356521e-07 3.1145399e-07 -508.25091 0 1000769 -508.25091 -508.25091 4.9487391e-09 3.4155525e-08 -1.19289e-09 -1.8116417e-08 -508.25091 0 Loop time of 0.576053 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.250760786 -508.250909492 -508.250909492 Force two-norm initial, final = 0.593796 4.33443e-11 Force max component initial, final = 0.43774 2.69417e-11 Final line search alpha, max atom move = 1 2.69417e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50462 | 0.50462 | 0.50462 | 0.0 | 87.60 Neigh | 0.0053389 | 0.0053389 | 0.0053389 | 0.0 | 0.93 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 2.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.10 Other | | 0.04947 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000769 -508.20138 -508.20138 -48.251444 414.11167 -544.40126 -14.464734 -508.20138 0 1000800 -508.20164 -508.20164 2.5021979 3.3375528 2.1455771 2.0234637 -508.20164 0 1000900 -508.20164 -508.20164 0.022751661 0.050222977 -0.038001845 0.056033851 -508.20164 0 1001000 -508.20164 -508.20164 0.0132428 -0.039409921 0.019623993 0.059514328 -508.20164 0 1001061 -508.20164 -508.20164 -0.0019550227 -0.0031846539 -0.005575616 0.0028952017 -508.20164 0 Loop time of 0.305105 on 1 procs for 292 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 = -508.201375387 -508.201636232 -508.201636232 Force two-norm initial, final = 0.54457 1.6024e-05 Force max component initial, final = 0.429538 4.40027e-06 Final line search alpha, max atom move = 1 4.40027e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.268 | 0.268 | 0.268 | 0.0 | 87.84 Neigh | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.60 Comm | 0.0082929 | 0.0082929 | 0.0082929 | 0.0 | 2.72 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.09 Other | | 0.02666 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001061 -508.12568 -508.12568 -35.355454 252.47548 -522.23191 163.69006 -508.12568 0 1001100 -508.12623 -508.12623 5.6134215 17.517782 -5.8669431 5.189426 -508.12623 0 1001200 -508.12624 -508.12624 -1.0591519 -0.77691607 -0.90890008 -1.4916394 -508.12624 0 1001300 -508.12624 -508.12624 0.1296297 0.12610801 0.041468081 0.221313 -508.12624 0 1001400 -508.12624 -508.12624 0.00052880339 -0.0035537693 0.0064530818 -0.0013129024 -508.12624 0 1001500 -508.12624 -508.12624 3.5241894e-05 -0.00041641702 0.00046523982 5.690288e-05 -508.12624 0 1001600 -508.12624 -508.12624 -2.2779568e-08 -3.0985793e-08 -8.1338957e-09 -2.9219016e-08 -508.12624 0 1001626 -508.12624 -508.12624 -1.0123014e-08 3.9895095e-08 -3.3679712e-09 -6.6896167e-08 -508.12624 0 Loop time of 0.610401 on 1 procs for 565 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 = -508.125679476 -508.126238548 -508.126238548 Force two-norm initial, final = 0.489602 6.40237e-11 Force max component initial, final = 0.412039 5.27765e-11 Final line search alpha, max atom move = 1 5.27765e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52795 | 0.52795 | 0.52795 | 0.0 | 86.49 Neigh | 0.011452 | 0.011452 | 0.011452 | 0.0 | 1.88 Comm | 0.017242 | 0.017242 | 0.017242 | 0.0 | 2.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.05302 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001626 -508.02411 -508.02411 -21.803583 36.898974 -477.8443 375.53457 -508.02411 0 1001700 -508.02517 -508.02517 -4.0340955 0.92964918 -2.9330342 -10.098901 -508.02517 0 1001800 -508.02518 -508.02518 -0.38417397 -0.46015854 -0.33154569 -0.36081767 -508.02518 0 1001900 -508.02518 -508.02518 0.024602525 0.028567784 0.0092138051 0.036025986 -508.02518 0 1001903 -508.02518 -508.02518 0.047395341 -0.050471913 0.071026494 0.12163144 -508.02518 0 Loop time of 0.32054 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 = -508.024112972 -508.025177276 -508.025177276 Force two-norm initial, final = 0.50557 0.000118654 Force max component initial, final = 0.377021 9.59539e-05 Final line search alpha, max atom move = 1 9.59539e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26305 | 0.26305 | 0.26305 | 0.0 | 82.06 Neigh | 0.020285 | 0.020285 | 0.020285 | 0.0 | 6.33 Comm | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 3.03 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.09 Other | | 0.02714 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001903 -507.89969 -507.89969 36.517901 -140.62865 -391.56755 641.7499 -507.89969 0 1002000 -507.90184 -507.90184 1.4502957 -5.9188268 -5.9303794 16.200093 -507.90184 0 1002100 -507.90184 -507.90184 -1.9053627 -1.8862214 0.94913692 -4.7790036 -507.90184 0 1002200 -507.90185 -507.90185 -0.81562132 -1.0638344 -2.0034696 0.62044009 -507.90185 0 1002300 -507.90185 -507.90185 -0.029656832 -0.003800953 -0.11020234 0.025032799 -507.90185 0 1002400 -507.90185 -507.90185 -0.0011583746 -0.0025958869 -0.0079303225 0.0070510857 -507.90185 0 1002500 -507.90185 -507.90185 -4.7377977e-05 -2.1167129e-05 -7.4420566e-05 -4.6546235e-05 -507.90185 0 1002600 -507.90185 -507.90185 -3.481085e-06 2.8039425e-06 -3.9276985e-06 -9.319499e-06 -507.90185 0 1002700 -507.90185 -507.90185 6.2013301e-08 -8.0610196e-08 1.0965236e-07 1.5699774e-07 -507.90185 0 1002800 -507.90185 -507.90185 1.1588582e-08 -1.8519344e-08 2.5736066e-08 2.7549024e-08 -507.90185 0 1002827 -507.90185 -507.90185 1.2005319e-09 8.5626308e-11 -1.5903362e-09 5.1063056e-09 -507.90185 0 Loop time of 1.00839 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.899688398 -507.901845314 -507.901845314 Force two-norm initial, final = 0.639301 4.82541e-12 Force max component initial, final = 0.506362 4.02833e-12 Final line search alpha, max atom move = 1 4.02833e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85994 | 0.85994 | 0.85994 | 0.0 | 85.28 Neigh | 0.032198 | 0.032198 | 0.032198 | 0.0 | 3.19 Comm | 0.028934 | 0.028934 | 0.028934 | 0.0 | 2.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.08615 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002827 -507.76137 -507.76137 170.48326 -203.28448 -262.8296 977.56388 -507.76137 0 1002900 -507.76588 -507.76588 -8.9335509 9.3678499 -17.616723 -18.551779 -507.76588 0 1003000 -507.76597 -507.76597 -0.29656281 1.2626222 -2.360269 0.20795839 -507.76597 0 1003100 -507.76597 -507.76597 -0.0096060397 -0.0080288605 -0.010854093 -0.0099351658 -507.76597 0 1003119 -507.76597 -507.76597 -0.048391777 0.012550312 -0.024048595 -0.13367705 -507.76597 0 Loop time of 0.350036 on 1 procs for 292 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 = -507.761374878 -507.765969855 -507.765969855 Force two-norm initial, final = 0.864401 0.000107893 Force max component initial, final = 0.771418 0.000105472 Final line search alpha, max atom move = 1 0.000105472 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27578 | 0.27578 | 0.27578 | 0.0 | 78.79 Neigh | 0.034158 | 0.034158 | 0.034158 | 0.0 | 9.76 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 3.18 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.10 Other | | 0.02857 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003119 -507.62438 -507.62438 258.18119 -267.63291 -168.15116 1210.3276 -507.62438 0 1003200 -507.63151 -507.63151 28.462213 43.960829 11.971152 29.454659 -507.63151 0 1003300 -507.63158 -507.63158 0.84399815 4.926586 -2.8348486 0.4402571 -507.63158 0 1003400 -507.63158 -507.63158 -0.48262981 -0.66520757 -0.087872839 -0.69480901 -507.63158 0 1003500 -507.63158 -507.63158 -0.066452192 -0.90804686 0.23220155 0.47648874 -507.63158 0 1003600 -507.63158 -507.63158 -0.0020145912 0.020325079 -0.022269575 -0.0040992783 -507.63158 0 1003700 -507.63158 -507.63158 -5.9281608e-05 0.00012462551 -9.1087216e-05 -0.00021138311 -507.63158 0 1003800 -507.63158 -507.63158 -1.0133719e-06 -1.0948136e-06 -7.6247148e-07 -1.1828308e-06 -507.63158 0 1003900 -507.63158 -507.63158 -2.2118172e-07 -2.3406611e-07 -9.7530098e-08 -3.3194895e-07 -507.63158 0 1003929 -507.63158 -507.63158 2.87044e-09 2.9675901e-09 -5.1191192e-09 1.0762849e-08 -507.63158 0 Loop time of 0.841865 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.624379434 -507.631579007 -507.631579007 Force two-norm initial, final = 1.04711 1.46457e-11 Force max component initial, final = 0.955367 8.49486e-12 Final line search alpha, max atom move = 1 8.49486e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71275 | 0.71275 | 0.71275 | 0.0 | 84.66 Neigh | 0.032962 | 0.032962 | 0.032962 | 0.0 | 3.92 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07053 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003929 -507.49988 -507.49988 201.22851 -408.59773 -145.24991 1157.5332 -507.49988 0 1004000 -507.50665 -507.50665 59.607359 78.278238 74.674546 25.869294 -507.50665 0 1004100 -507.50678 -507.50678 -2.3058595 -7.3092951 -7.624832 8.0165486 -507.50678 0 1004200 -507.50679 -507.50679 -5.825354 -4.1055862 -5.0621366 -8.3083392 -507.50679 0 1004300 -507.50679 -507.50679 -0.30650442 -0.95494355 0.061375564 -0.025945265 -507.50679 0 1004400 -507.50679 -507.50679 -1.6928459 -0.61034625 -2.0969249 -2.3712666 -507.50679 0 1004500 -507.50679 -507.50679 0.14023224 -0.094957157 0.2300972 0.28555666 -507.50679 0 1004600 -507.50679 -507.50679 0.0035223313 0.054894308 -0.0096194125 -0.034707901 -507.50679 0 1004700 -507.50679 -507.50679 -0.00016818104 -0.0024421963 0.0016035222 0.00033413097 -507.50679 0 1004783 -507.50679 -507.50679 6.7563391e-06 -3.390403e-05 -3.0945918e-05 8.5118965e-05 -507.50679 0 Loop time of 0.977842 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.499882048 -507.506787524 -507.506787524 Force two-norm initial, final = 1.03461 1.7442e-07 Force max component initial, final = 0.914096 6.72133e-08 Final line search alpha, max atom move = 1 6.72133e-08 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 78.48 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 10.28 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 3.23 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.07729 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 217 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 : 1004783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004783 -507.5187 -507.5187 34.141568 -13.009502 164.65994 -49.225729 -507.5187 0 1004800 -507.51871 -507.51871 0.014808495 -0.84246408 2.5489329 -1.6620433 -507.51871 0 1004900 -507.51872 -507.51872 1.6482696 3.0763385 0.76862598 1.0998443 -507.51872 0 1005000 -507.51872 -507.51872 0.83336118 0.92842304 0.29879963 1.2728609 -507.51872 0 1005100 -507.51872 -507.51872 0.150085 -0.030908525 -0.12486454 0.60602807 -507.51872 0 1005200 -507.51872 -507.51872 0.00058664412 0.0067721176 -0.0068904416 0.0018782564 -507.51872 0 1005300 -507.51872 -507.51872 4.2550083e-05 3.427693e-05 4.9879689e-05 4.3493629e-05 -507.51872 0 1005400 -507.51872 -507.51872 2.1645391e-07 6.3008353e-08 3.2939543e-07 2.5695796e-07 -507.51872 0 1005491 -507.51872 -507.51872 -9.1362013e-10 -1.2378594e-09 -1.1698045e-10 -1.3860205e-09 -507.51872 0 Loop time of 0.699188 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.518696152 -507.518716289 -507.518716289 Force two-norm initial, final = 0.137225 1.88042e-12 Force max component initial, final = 0.130087 1.09504e-12 Final line search alpha, max atom move = 1 1.09504e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61489 | 0.61489 | 0.61489 | 0.0 | 87.94 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 0.50 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 2.78 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.10 Other | | 0.06056 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005491 -507.40043 -507.40043 96.784473 -541.11759 -125.31223 956.78324 -507.40043 0 1005500 -507.40454 -507.40454 57.025255 120.7009 -183.38605 233.76091 -507.40454 0 1005600 -507.40552 -507.40552 24.713262 52.152093 4.9578912 17.029803 -507.40552 0 1005700 -507.40554 -507.40554 -2.0314502 0.62219229 -5.767683 -0.94885977 -507.40554 0 1005800 -507.40554 -507.40554 0.37258163 1.119132 0.020906702 -0.022293832 -507.40554 0 1005900 -507.40554 -507.40554 0.26339243 0.20032204 0.35550934 0.23434592 -507.40554 0 1006000 -507.40554 -507.40554 0.00026149247 -0.0003524825 0.00036132047 0.00077563945 -507.40554 0 1006100 -507.40554 -507.40554 0.00013087958 0.00016584318 0.00015382598 7.2969593e-05 -507.40554 0 1006200 -507.40554 -507.40554 6.4377562e-07 -3.6116827e-06 5.8973745e-06 -3.5436498e-07 -507.40554 0 1006300 -507.40554 -507.40554 9.9355535e-08 1.0573725e-07 1.4730282e-07 4.5026528e-08 -507.40554 0 1006310 -507.40554 -507.40554 2.2945992e-08 3.0407984e-08 3.0876208e-08 7.5537855e-09 -507.40554 0 Loop time of 0.856618 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.400428914 -507.405542987 -507.405542987 Force two-norm initial, final = 0.923808 4.3187e-11 Force max component initial, final = 0.755896 2.43991e-11 Final line search alpha, max atom move = 1 2.43991e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72679 | 0.72679 | 0.72679 | 0.0 | 84.84 Neigh | 0.030757 | 0.030757 | 0.030757 | 0.0 | 3.59 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.91 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.07313 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006310 -507.29932 -507.29932 3.2991948 -625.56957 -119.05718 754.52433 -507.29932 0 1006400 -507.30289 -507.30289 -10.49392 -10.784728 -9.6231114 -11.073919 -507.30289 0 1006500 -507.30291 -507.30291 1.3833605 2.570025 1.0727304 0.50732622 -507.30291 0 1006600 -507.30291 -507.30291 0.065452179 -2.0071285 0.45431891 1.7491661 -507.30291 0 1006700 -507.30291 -507.30291 -0.29821123 -0.089797641 -0.050769482 -0.75406658 -507.30291 0 1006800 -507.30291 -507.30291 0.36713352 0.35789646 -0.068104751 0.81160885 -507.30291 0 1006900 -507.30291 -507.30291 -0.0067976771 0.02565835 0.11742473 -0.16347611 -507.30291 0 1007000 -507.30291 -507.30291 0.0020301279 -0.087495411 -0.019946419 0.11353221 -507.30291 0 1007100 -507.30291 -507.30291 0.00022132519 -2.9483563e-05 0.00035219602 0.00034126312 -507.30291 0 1007200 -507.30291 -507.30291 4.0090082e-08 -3.4059849e-09 -3.2257185e-08 1.5593342e-07 -507.30291 0 1007236 -507.30291 -507.30291 3.0766286e-09 -2.1871754e-08 6.3267346e-09 2.4774906e-08 -507.30291 0 Loop time of 0.944481 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.299320217 -507.30290741 -507.30290741 Force two-norm initial, final = 0.820896 3.55907e-11 Force max component initial, final = 0.596318 1.9579e-11 Final line search alpha, max atom move = 1 1.9579e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80854 | 0.80854 | 0.80854 | 0.0 | 85.61 Neigh | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.81 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 2.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.08101 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007236 -507.21007 -507.21007 -61.985848 -643.85001 -117.56903 575.46149 -507.21007 0 1007300 -507.21238 -507.21238 1.1411835 12.194315 4.3529061 -13.12367 -507.21238 0 1007400 -507.21244 -507.21244 0.33788252 -0.15589817 1.4878183 -0.31827258 -507.21244 0 1007500 -507.21245 -507.21245 0.1703173 0.17179627 0.25881861 0.080337014 -507.21245 0 1007600 -507.21245 -507.21245 -0.036666099 -0.06606661 -0.0073753786 -0.03655631 -507.21245 0 1007700 -507.21245 -507.21245 1.4662532e-05 -4.8076827e-05 5.0493509e-05 4.1570913e-05 -507.21245 0 1007800 -507.21245 -507.21245 4.5219774e-08 4.404401e-08 5.0809042e-08 4.0806269e-08 -507.21245 0 1007900 -507.21245 -507.21245 -4.4669544e-09 -8.5349532e-09 -1.6587163e-08 1.1721253e-08 -507.21245 0 1007938 -507.21245 -507.21245 -1.1955919e-09 -1.0932359e-09 -1.5675684e-09 -9.259715e-10 -507.21245 0 Loop time of 0.74826 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.210065953 -507.21244526 -507.21244526 Force two-norm initial, final = 0.720494 3.20179e-12 Force max component initial, final = 0.508992 1.23934e-12 Final line search alpha, max atom move = 1 1.23934e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63541 | 0.63541 | 0.63541 | 0.0 | 84.92 Neigh | 0.025928 | 0.025928 | 0.025928 | 0.0 | 3.47 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 2.92 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.06425 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007938 -507.13483 -507.13483 -91.280925 -580.95335 -122.61399 429.72456 -507.13483 0 1008000 -507.13629 -507.13629 -15.909691 -8.9159314 -5.0950263 -33.718114 -507.13629 0 1008100 -507.13632 -507.13632 0.062591733 0.59350989 0.96918987 -1.3749246 -507.13632 0 1008200 -507.13632 -507.13632 0.36399485 0.35727388 0.96279449 -0.22808382 -507.13632 0 1008300 -507.13632 -507.13632 0.064700388 0.12465717 0.018239457 0.051204531 -507.13632 0 1008400 -507.13632 -507.13632 -5.519618e-05 -0.0014729403 0.0013690612 -6.1709398e-05 -507.13632 0 1008500 -507.13632 -507.13632 -5.8162411e-05 9.8790006e-05 -9.8624408e-05 -0.00017465283 -507.13632 0 1008600 -507.13632 -507.13632 -9.8430279e-08 3.5524416e-07 1.0549544e-07 -7.5603043e-07 -507.13632 0 1008700 -507.13632 -507.13632 1.2475307e-09 1.2346079e-09 -1.2477642e-09 3.7557485e-09 -507.13632 0 1008721 -507.13632 -507.13632 -1.9032764e-09 -2.4594161e-09 1.5103374e-09 -4.7607504e-09 -507.13632 0 Loop time of 0.86725 on 1 procs for 783 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 = -507.134828684 -507.136316307 -507.136316307 Force two-norm initial, final = 0.603614 4.72199e-12 Force max component initial, final = 0.459367 3.76414e-12 Final line search alpha, max atom move = 1 3.76414e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73492 | 0.73492 | 0.73492 | 0.0 | 84.74 Neigh | 0.030883 | 0.030883 | 0.030883 | 0.0 | 3.56 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 2.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.07511 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008721 -507.07578 -507.07578 -78.743632 -436.69611 -119.56078 320.026 -507.07578 0 1008800 -507.07665 -507.07665 -1.7143347 3.2141761 -2.7393489 -5.6178313 -507.07665 0 1008900 -507.07665 -507.07665 -0.30302628 -1.068956 0.24869407 -0.088816959 -507.07665 0 1009000 -507.07665 -507.07665 0.082337641 0.063013412 0.071644625 0.11235489 -507.07665 0 1009100 -507.07665 -507.07665 -0.00078869051 -0.00052381972 -0.0011081661 -0.00073408568 -507.07665 0 1009200 -507.07665 -507.07665 1.9322931e-07 1.91084e-07 2.380968e-07 1.5050713e-07 -507.07665 0 1009300 -507.07665 -507.07665 -1.0965176e-08 -9.9466249e-09 -1.0964173e-08 -1.1984731e-08 -507.07665 0 Loop time of 0.620269 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.075775634 -507.076651596 -507.076651596 Force two-norm initial, final = 0.457426 1.55426e-11 Force max component initial, final = 0.345354 9.47748e-12 Final line search alpha, max atom move = 1 9.47748e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53182 | 0.53182 | 0.53182 | 0.0 | 85.74 Neigh | 0.015924 | 0.015924 | 0.015924 | 0.0 | 2.57 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.05399 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009300 -507.03466 -507.03466 -34.918458 -242.74609 -98.625922 236.61664 -507.03466 0 1009400 -507.03512 -507.03512 0.02705164 -0.77706107 -0.86689428 1.7251103 -507.03512 0 1009500 -507.03512 -507.03512 -0.81891582 -1.0146145 -0.63205833 -0.81007466 -507.03512 0 1009600 -507.03512 -507.03512 -0.42751885 -0.54786816 0.017884536 -0.75257293 -507.03512 0 1009700 -507.03512 -507.03512 -0.0048653124 0.022093824 0.0027478549 -0.039437616 -507.03512 0 1009800 -507.03512 -507.03512 -0.00021841388 -0.00037640431 -6.4400659e-05 -0.00021443667 -507.03512 0 1009900 -507.03512 -507.03512 -7.0269136e-08 1.2021581e-07 -2.6680142e-07 -6.4221797e-08 -507.03512 0 1010000 -507.03512 -507.03512 -9.5527748e-09 -3.025964e-08 7.3049394e-09 -5.7036243e-09 -507.03512 0 1010032 -507.03512 -507.03512 4.1105357e-09 2.2685642e-09 -3.4314139e-09 1.3494457e-08 -507.03512 0 Loop time of 0.757878 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.034657079 -507.035122897 -507.035122897 Force two-norm initial, final = 0.294799 1.19474e-11 Force max component initial, final = 0.191995 1.0673e-11 Final line search alpha, max atom move = 1 1.0673e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65672 | 0.65672 | 0.65672 | 0.0 | 86.65 Neigh | 0.013621 | 0.013621 | 0.013621 | 0.0 | 1.80 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 2.86 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06502 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010032 -507.01203 -507.01203 -0.47442186 -80.109726 -71.0455 149.73196 -507.01203 0 1010100 -507.0122 -507.0122 -10.459851 -4.8955191 -17.33912 -9.1449152 -507.0122 0 1010200 -507.0122 -507.0122 -1.5489988 -2.0849523 -0.10858043 -2.4534638 -507.0122 0 1010300 -507.0122 -507.0122 -0.021671282 -0.27121 0.14749676 0.058699385 -507.0122 0 1010400 -507.0122 -507.0122 0.00026243356 -0.0085725429 0.0024222311 0.0069376125 -507.0122 0 1010500 -507.0122 -507.0122 3.8820945e-05 5.2655017e-05 5.8425385e-05 5.3824332e-06 -507.0122 0 1010600 -507.0122 -507.0122 5.0063664e-07 5.4204506e-07 5.0482506e-07 4.550398e-07 -507.0122 0 1010700 -507.0122 -507.0122 7.8337001e-09 3.3096676e-08 6.4338979e-10 -1.0238966e-08 -507.0122 0 1010733 -507.0122 -507.0122 -1.9987692e-09 -4.2251049e-09 -2.2709639e-09 4.9976139e-10 -507.0122 0 Loop time of 0.694093 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.012027105 -507.012198765 -507.012198765 Force two-norm initial, final = 0.156158 6.26957e-12 Force max component initial, final = 0.11844 3.3424e-12 Final line search alpha, max atom move = 1 3.3424e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60791 | 0.60791 | 0.60791 | 0.0 | 87.58 Neigh | 0.005049 | 0.005049 | 0.005049 | 0.0 | 0.73 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 2.88 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.06035 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 1010733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010733 -507.00686 -507.00686 4.1915973 19.018961 -48.731971 42.287802 -507.00686 0 1010800 -507.00687 -507.00687 1.429693 3.2400812 0.68634949 0.36264815 -507.00687 0 1010900 -507.00687 -507.00687 0.046061653 -0.073742487 0.20501915 0.0069082996 -507.00687 0 1011000 -507.00687 -507.00687 0.021715721 0.053113802 -0.0052112636 0.017244625 -507.00687 0 1011100 -507.00687 -507.00687 0.0024213566 0.0020468864 0.0020759728 0.0031412106 -507.00687 0 1011200 -507.00687 -507.00687 -2.8176909e-07 -2.4749e-07 -2.1716359e-07 -3.8065367e-07 -507.00687 0 1011300 -507.00687 -507.00687 7.2116538e-09 1.4320473e-08 -1.023578e-08 1.7550268e-08 -507.00687 0 1011368 -507.00687 -507.00687 8.0472163e-10 -2.0205719e-10 2.9220994e-09 -3.0587732e-10 -507.00687 0 Loop time of 0.687104 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.006860574 -507.006874995 -507.006874995 Force two-norm initial, final = 0.0556238 2.70501e-12 Force max component initial, final = 0.038551 2.31171e-12 Final line search alpha, max atom move = 1 2.31171e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60407 | 0.60407 | 0.60407 | 0.0 | 87.91 Neigh | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.06214 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011368 -507.01902 -507.01902 5.6991095 119.45133 -27.885474 -74.468529 -507.01902 0 1011400 -507.01907 -507.01907 6.6932629 4.1876156 9.1182391 6.773934 -507.01907 0 1011500 -507.01908 -507.01908 -0.25217079 -1.177736 -0.60875267 1.0299763 -507.01908 0 1011600 -507.01908 -507.01908 -1.4599473 -2.5916563 -0.92677294 -0.86141259 -507.01908 0 1011700 -507.01908 -507.01908 0.61503886 -0.04187542 0.94243572 0.94455628 -507.01908 0 1011800 -507.01908 -507.01908 -3.7885874e-05 0.0038721594 0.0023450281 -0.0063308451 -507.01908 0 1011900 -507.01908 -507.01908 -0.00012664287 -4.9868503e-05 -0.00023244805 -9.7612051e-05 -507.01908 0 1012000 -507.01908 -507.01908 2.1568989e-07 1.5607457e-07 3.5009129e-07 1.409038e-07 -507.01908 0 1012100 -507.01908 -507.01908 1.8648125e-08 2.4943782e-08 1.3376952e-08 1.7623641e-08 -507.01908 0 1012128 -507.01908 -507.01908 2.1402959e-09 1.4793253e-09 7.4645131e-09 -2.5229506e-09 -507.01908 0 Loop time of 0.754584 on 1 procs for 760 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 = -507.019020402 -507.019076177 -507.019076177 Force two-norm initial, final = 0.117961 6.8014e-12 Force max component initial, final = 0.094498 5.90516e-12 Final line search alpha, max atom move = 1 5.90516e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66149 | 0.66149 | 0.66149 | 0.0 | 87.66 Neigh | 0.0052559 | 0.0052559 | 0.0052559 | 0.0 | 0.70 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 2.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06577 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012128 -507.05055 -507.05055 2.3410643 212.73544 0.9494994 -206.66175 -507.05055 0 1012200 -507.05085 -507.05085 -0.38771413 -4.3063064 3.9309746 -0.78781051 -507.05085 0 1012300 -507.05086 -507.05086 -0.69142983 -0.56717421 -2.0452652 0.53814991 -507.05086 0 1012400 -507.05086 -507.05086 1.6598452 2.9440832 0.87461379 1.1608387 -507.05086 0 1012500 -507.05086 -507.05086 0.020883976 -0.0268233 0.028807314 0.060667916 -507.05086 0 1012600 -507.05086 -507.05086 -0.0021485601 -0.0020100712 -0.0026520699 -0.0017835394 -507.05086 0 1012700 -507.05086 -507.05086 -1.8546039e-07 -5.0561355e-07 -5.7319727e-07 5.2242965e-07 -507.05086 0 1012800 -507.05086 -507.05086 -1.5308093e-10 3.8043287e-08 -2.7044389e-08 -1.1458141e-08 -507.05086 0 1012900 -507.05086 -507.05086 4.9573118e-09 6.4101667e-09 2.1644915e-09 6.2972773e-09 -507.05086 0 1013000 -507.05086 -507.05086 7.8551652e-09 -1.4540254e-09 1.3283891e-08 1.173563e-08 -507.05086 0 1013001 -507.05086 -507.05086 -2.9549822e-09 -8.5536916e-09 -1.1817795e-09 8.7052437e-10 -507.05086 0 Loop time of 0.886997 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.050545126 -507.050856826 -507.050856826 Force two-norm initial, final = 0.24587 7.1099e-12 Force max component initial, final = 0.168288 6.76549e-12 Final line search alpha, max atom move = 1 6.76549e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76653 | 0.76653 | 0.76653 | 0.0 | 86.42 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 1.98 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 2.86 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.07643 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013001 -507.10297 -507.10297 22.708671 363.70004 34.638034 -330.21206 -507.10297 0 1013100 -507.10369 -507.10369 0.0089286252 -2.8655723 -2.3816737 5.2740319 -507.10369 0 1013200 -507.10369 -507.10369 0.2880282 -0.79604436 1.3070474 0.35308159 -507.10369 0 1013300 -507.10369 -507.10369 0.15826506 -0.50277258 0.60762775 0.36993999 -507.10369 0 1013400 -507.10369 -507.10369 -0.0024053428 -0.028183824 0.034102804 -0.013135008 -507.10369 0 1013500 -507.10369 -507.10369 1.4236906e-05 0.00011793506 0.0001284262 -0.00020365055 -507.10369 0 1013600 -507.10369 -507.10369 8.1473436e-07 8.2541567e-06 5.662678e-06 -1.1472632e-05 -507.10369 0 1013700 -507.10369 -507.10369 1.4366517e-08 -1.3647987e-07 2.6932274e-07 -8.9743318e-08 -507.10369 0 1013786 -507.10369 -507.10369 -6.6979338e-08 -1.0042454e-07 -3.876426e-08 -6.1749208e-08 -507.10369 0 Loop time of 0.832841 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.102966382 -507.10369228 -507.10369228 Force two-norm initial, final = 0.405047 9.87189e-11 Force max component initial, final = 0.28768 7.94152e-11 Final line search alpha, max atom move = 1 7.94152e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71386 | 0.71386 | 0.71386 | 0.0 | 85.71 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.71 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.85 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.07168 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013786 -507.17586 -507.17586 37.731868 509.58022 57.883828 -454.26844 -507.17586 0 1013800 -507.17693 -507.17693 -6.7563521 -23.837143 4.05415 -0.48606293 -507.17693 0 1013900 -507.17715 -507.17715 -0.99906083 -4.3421244 2.2685345 -0.92359261 -507.17715 0 1014000 -507.17715 -507.17715 0.55250163 2.1635327 -1.0760346 0.57000668 -507.17715 0 1014100 -507.17715 -507.17715 -1.7711482 -0.54897801 -2.2577082 -2.5067585 -507.17715 0 1014200 -507.17716 -507.17716 0.073597374 0.020706262 0.19228823 0.0077976301 -507.17716 0 1014300 -507.17716 -507.17716 -0.038756792 -0.089625502 0.011925121 -0.038569995 -507.17716 0 1014400 -507.17716 -507.17716 -0.021236775 -0.03954982 -0.0072270149 -0.016933489 -507.17716 0 1014500 -507.17716 -507.17716 -0.0022436011 -0.0024496666 -0.0017326014 -0.0025485353 -507.17716 0 1014600 -507.17716 -507.17716 -6.4078491e-08 -9.4548321e-08 -4.0754975e-08 -5.6932177e-08 -507.17716 0 1014700 -507.17716 -507.17716 1.574817e-08 3.4488001e-08 1.2213397e-08 5.4311239e-10 -507.17716 0 1014754 -507.17716 -507.17716 5.5406882e-09 4.8042433e-09 1.0003881e-08 1.8139406e-09 -507.17716 0 Loop time of 0.98909 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.175857728 -507.177155012 -507.177155012 Force two-norm initial, final = 0.561657 1.0354e-11 Force max component initial, final = 0.403009 7.91107e-12 Final line search alpha, max atom move = 1 7.91107e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85047 | 0.85047 | 0.85047 | 0.0 | 85.99 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 2.53 Comm | 0.028885 | 0.028885 | 0.028885 | 0.0 | 2.92 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.10 Other | | 0.08354 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014754 -507.26757 -507.26757 27.006857 605.05452 62.840399 -586.87434 -507.26757 0 1014800 -507.2696 -507.2696 -3.4101791 2.7220609 -4.6957457 -8.2568524 -507.2696 0 1014900 -507.26964 -507.26964 0.4788156 0.37528396 0.5890117 0.47215113 -507.26964 0 1015000 -507.26964 -507.26964 0.44579679 0.64836092 0.42051395 0.26851548 -507.26964 0 1015100 -507.26964 -507.26964 -0.17825577 -0.58209408 -0.21007131 0.25739809 -507.26964 0 1015200 -507.26964 -507.26964 0.00019658645 -0.0006638674 -0.00092467968 0.0021783064 -507.26964 0 1015300 -507.26964 -507.26964 3.1659003e-06 -2.3977582e-06 -1.6936818e-05 2.8832277e-05 -507.26964 0 1015400 -507.26964 -507.26964 2.2052237e-08 -2.0059096e-08 1.0698288e-08 7.5517517e-08 -507.26964 0 1015500 -507.26964 -507.26964 -2.2144438e-08 2.4973357e-08 -7.436691e-08 -1.7039761e-08 -507.26964 0 1015600 -507.26964 -507.26964 -7.3381757e-10 4.664548e-09 -2.3700111e-09 -4.4959896e-09 -507.26964 0 1015601 -507.26964 -507.26964 -7.9677667e-09 -9.7719526e-09 -5.4946833e-09 -8.6366643e-09 -507.26964 0 Loop time of 0.864774 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.267570256 -507.269643578 -507.269643578 Force two-norm initial, final = 0.693975 1.13822e-11 Force max component initial, final = 0.478432 7.72398e-12 Final line search alpha, max atom move = 1 7.72398e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 86.89 Neigh | 0.014215 | 0.014215 | 0.014215 | 0.0 | 1.64 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 2.83 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.10 Other | | 0.07364 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015601 -507.37599 -507.37599 -14.319942 635.11411 63.427241 -741.50118 -507.37599 0 1015700 -507.37909 -507.37909 -2.1956106 1.0500686 7.5377692 -15.17467 -507.37909 0 1015800 -507.37911 -507.37911 -2.4600971 -4.4918939 -5.9122786 3.0238811 -507.37911 0 1015900 -507.37911 -507.37911 2.2124975 1.8034895 2.3667242 2.4672787 -507.37911 0 1016000 -507.37911 -507.37911 -0.45846424 -0.40892295 -0.86076883 -0.10570096 -507.37911 0 1016100 -507.37911 -507.37911 -0.0068456943 -0.021347737 -0.081431394 0.082242048 -507.37911 0 1016200 -507.37911 -507.37911 -0.00036620445 -0.00038569174 -0.00033715176 -0.00037576985 -507.37911 0 1016300 -507.37911 -507.37911 -5.4199044e-05 -3.6711611e-05 9.0163942e-06 -0.00013490192 -507.37911 0 1016400 -507.37911 -507.37911 2.7524472e-08 -4.691424e-08 -3.0723861e-09 1.3256004e-07 -507.37911 0 1016446 -507.37911 -507.37911 -7.3421455e-10 3.7710765e-09 -2.8143081e-09 -3.159412e-09 -507.37911 0 Loop time of 0.953337 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.375994583 -507.37911304 -507.37911304 Force two-norm initial, final = 0.806276 7.92291e-12 Force max component initial, final = 0.5862 2.97992e-12 Final line search alpha, max atom move = 1 2.97992e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79964 | 0.79964 | 0.79964 | 0.0 | 83.88 Neigh | 0.044183 | 0.044183 | 0.044183 | 0.0 | 4.63 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 2.96 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.08021 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016446 -507.49927 -507.49927 -97.170947 595.06833 66.961249 -953.54242 -507.49927 0 1016500 -507.50375 -507.50375 -5.1539198 -24.209663 -0.71275205 9.4606554 -507.50375 0 1016600 -507.50391 -507.50391 -3.1388382 -1.5725429 -3.1890155 -4.6549562 -507.50391 0 1016700 -507.50391 -507.50391 -0.25617993 -0.98406315 0.50237386 -0.28685051 -507.50391 0 1016800 -507.50391 -507.50391 -0.02252499 -0.021594002 -0.024556483 -0.021424484 -507.50391 0 1016900 -507.50391 -507.50391 1.4068752e-05 2.1324223e-05 8.864185e-06 1.2017847e-05 -507.50391 0 1016949 -507.50391 -507.50391 3.6632896e-06 4.2367461e-06 3.468659e-06 3.2844637e-06 -507.50391 0 Loop time of 0.536183 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.499273971 -507.50391106 -507.50391106 Force two-norm initial, final = 0.930367 5.08145e-09 Force max component initial, final = 0.753635 3.34679e-09 Final line search alpha, max atom move = 1 3.34679e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 83.73 Neigh | 0.027193 | 0.027193 | 0.027193 | 0.0 | 5.07 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 2.92 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04383 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016949 -507.63697 -507.63697 -210.38902 497.69397 67.334744 -1196.1958 -507.63697 0 1017000 -507.64323 -507.64323 -7.1502024 -7.4921693 -1.0200602 -12.938378 -507.64323 0 1017100 -507.64346 -507.64346 -4.6937658 -8.4263492 -6.118982 0.46403369 -507.64346 0 1017200 -507.64346 -507.64346 0.45552876 0.74870248 1.3682713 -0.75038749 -507.64346 0 1017300 -507.64346 -507.64346 0.30908167 0.21984875 0.51083499 0.19656128 -507.64346 0 1017400 -507.64346 -507.64346 -3.8154486e-05 8.6506458e-05 -0.00043193896 0.00023096904 -507.64346 0 1017500 -507.64346 -507.64346 -0.00012600532 -0.00013834931 -0.00012554732 -0.00011411934 -507.64346 0 1017600 -507.64346 -507.64346 1.378775e-07 1.7805016e-07 8.3609657e-07 -6.0051422e-07 -507.64346 0 1017664 -507.64346 -507.64346 3.0685065e-10 -3.2302874e-09 1.0074667e-09 3.1433726e-09 -507.64346 0 Loop time of 0.769011 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.636965709 -507.643458435 -507.643458435 Force two-norm initial, final = 1.07243 8.63184e-12 Force max component initial, final = 0.945103 2.55076e-12 Final line search alpha, max atom move = 1 2.55076e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64868 | 0.64868 | 0.64868 | 0.0 | 84.35 Neigh | 0.032719 | 0.032719 | 0.032719 | 0.0 | 4.25 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 2.94 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.06408 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017664 -507.78918 -507.78918 -309.56355 366.72535 59.089695 -1354.5057 -507.78918 0 1017700 -507.79625 -507.79625 34.898076 -34.208782 112.40905 26.493961 -507.79625 0 1017800 -507.79664 -507.79664 3.3921807 0.024175156 6.1820119 3.9703551 -507.79664 0 1017900 -507.79665 -507.79665 0.048416694 0.015614768 -0.11461351 0.24424882 -507.79665 0 1018000 -507.79665 -507.79665 0.013808289 0.010956389 0.023781652 0.006686826 -507.79665 0 1018100 -507.79665 -507.79665 5.8627071e-07 1.3096026e-06 2.0747574e-06 -1.6255479e-06 -507.79665 0 1018200 -507.79665 -507.79665 2.663152e-08 3.9948582e-08 4.2868013e-09 3.5659177e-08 -507.79665 0 1018259 -507.79665 -507.79665 1.4684768e-09 2.1403357e-09 3.6574845e-09 -1.3923897e-09 -507.79665 0 Loop time of 0.675434 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.789180066 -507.7966516 -507.7966516 Force two-norm initial, final = 1.1621 4.33043e-12 Force max component initial, final = 1.06975 2.88754e-12 Final line search alpha, max atom move = 1 2.88754e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5404 | 0.5404 | 0.5404 | 0.0 | 80.01 Neigh | 0.05979 | 0.05979 | 0.05979 | 0.0 | 8.85 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.11 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.05347 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018259 -507.94963 -507.94963 -284.38609 296.08536 103.71733 -1252.961 -507.94963 0 1018300 -507.955 -507.955 72.538362 -89.475592 70.644934 236.44575 -507.955 0 1018400 -507.95524 -507.95524 -29.275782 -45.155245 -31.257333 -11.414768 -507.95524 0 1018500 -507.95526 -507.95526 -2.9774935 -5.8088274 -5.5450707 2.4214176 -507.95526 0 1018600 -507.95526 -507.95526 2.8420714 3.7876467 4.7734138 -0.034846445 -507.95526 0 1018700 -507.95526 -507.95526 0.097113097 0.46683698 -1.0232921 0.84779439 -507.95526 0 1018800 -507.95526 -507.95526 0.0069301779 0.12051763 -0.028385164 -0.071341932 -507.95526 0 1018900 -507.95526 -507.95526 -0.19390506 -0.13794634 -0.37610307 -0.067665757 -507.95526 0 1019000 -507.95526 -507.95526 0.067677381 0.076300095 0.056870946 0.069861102 -507.95526 0 1019100 -507.95526 -507.95526 9.6362429e-05 0.00011217029 8.6071513e-05 9.0845482e-05 -507.95526 0 1019200 -507.95526 -507.95526 4.8860999e-07 6.6159091e-07 3.8885739e-07 4.1538167e-07 -507.95526 0 1019278 -507.95526 -507.95526 1.1794608e-07 1.2371622e-07 8.0974522e-08 1.491475e-07 -507.95526 0 Loop time of 1.18039 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.949632127 -507.955263247 -507.955263247 Force two-norm initial, final = 1.068 1.69128e-10 Force max component initial, final = 0.989155 1.17764e-10 Final line search alpha, max atom move = 1 1.17764e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91303 | 0.91303 | 0.91303 | 0.0 | 77.35 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 11.76 Comm | 0.037895 | 0.037895 | 0.037895 | 0.0 | 3.21 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.09 Other | | 0.08934 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 287 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019278 -508.10342 -508.10342 -271.60107 154.27273 156.29896 -1125.3749 -508.10342 0 1019300 -508.10679 -508.10679 32.485193 -30.288334 -193.9037 321.64762 -508.10679 0 1019400 -508.10742 -508.10742 0.97021816 -1.0313732 1.8404818 2.1015459 -508.10742 0 1019500 -508.10743 -508.10743 2.7346225 1.9252143 3.8537549 2.4248984 -508.10743 0 1019600 -508.10743 -508.10743 -0.19352672 0.76158391 0.27403457 -1.6161986 -508.10743 0 1019700 -508.10743 -508.10743 -0.028976913 -0.054759497 -0.026934496 -0.0052367446 -508.10743 0 1019800 -508.10743 -508.10743 -0.00014731504 2.1105716e-05 -0.00023850804 -0.0002245428 -508.10743 0 1019900 -508.10743 -508.10743 -2.3030363e-06 -1.4720794e-06 -1.8827868e-06 -3.5542429e-06 -508.10743 0 1020000 -508.10743 -508.10743 -1.9772082e-07 -1.7966972e-07 -1.7512467e-07 -2.3836807e-07 -508.10743 0 1020100 -508.10743 -508.10743 3.6597895e-08 5.373025e-08 2.3811375e-08 3.2252059e-08 -508.10743 0 1020143 -508.10743 -508.10743 -4.9606779e-09 -6.7746049e-09 -8.5728649e-10 -7.2501424e-09 -508.10743 0 Loop time of 0.92725 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.103416255 -508.107429288 -508.107429288 Force two-norm initial, final = 0.945953 8.37646e-12 Force max component initial, final = 0.888186 5.72301e-12 Final line search alpha, max atom move = 1 5.72301e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78193 | 0.78193 | 0.78193 | 0.0 | 84.33 Neigh | 0.042267 | 0.042267 | 0.042267 | 0.0 | 4.56 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 2.89 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07522 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020143 -508.24069 -508.24069 -270.26059 -59.136948 244.69857 -996.34338 -508.24069 0 1020200 -508.24332 -508.24332 -63.186874 -117.23461 -15.993588 -56.33242 -508.24332 0 1020300 -508.24342 -508.24342 -1.8149876 -4.3506968 -0.47465896 -0.61960696 -508.24342 0 1020400 -508.24342 -508.24342 0.080494017 0.19766426 0.030774536 0.013043253 -508.24342 0 1020500 -508.24342 -508.24342 0.0016467194 0.018397873 0.014222817 -0.027680532 -508.24342 0 1020600 -508.24342 -508.24342 -0.025645714 -0.021010083 -0.037016319 -0.01891074 -508.24342 0 1020700 -508.24342 -508.24342 0.00020120842 -0.00025239671 0.0010166127 -0.00016059068 -508.24342 0 1020800 -508.24342 -508.24342 -1.1127026e-08 3.5109411e-06 -6.8412317e-06 3.2969095e-06 -508.24342 0 1020900 -508.24342 -508.24342 -7.7751203e-08 -6.7178512e-08 -1.1650146e-07 -4.9573634e-08 -508.24342 0 1021000 -508.24342 -508.24342 -2.7471913e-10 -1.691372e-09 1.6160355e-09 -7.4882088e-10 -508.24342 0 1021077 -508.24342 -508.24342 5.425175e-09 3.4702889e-09 6.4731215e-09 6.3321145e-09 -508.24342 0 Loop time of 1.0161 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.240686608 -508.243419222 -508.243419222 Force two-norm initial, final = 0.841931 7.90841e-12 Force max component initial, final = 0.786187 5.10618e-12 Final line search alpha, max atom move = 1 5.10618e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85774 | 0.85774 | 0.85774 | 0.0 | 84.42 Neigh | 0.044876 | 0.044876 | 0.044876 | 0.0 | 4.42 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 2.87 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.09 Other | | 0.08326 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021077 -508.35401 -508.35401 -292.11314 -331.15028 323.57903 -868.76818 -508.35401 0 1021100 -508.35573 -508.35573 13.575794 -25.58692 150.3864 -84.072095 -508.35573 0 1021200 -508.35592 -508.35592 0.47525669 0.32509084 0.52553369 0.57514555 -508.35592 0 1021300 -508.35592 -508.35592 0.2377627 0.23894322 0.1617026 0.31264229 -508.35592 0 1021400 -508.35592 -508.35592 -0.15437758 0.0060308076 -0.27233557 -0.19682798 -508.35592 0 1021500 -508.35592 -508.35592 -0.0044609831 -0.00021387366 0.0068612545 -0.02003033 -508.35592 0 1021600 -508.35592 -508.35592 -0.00022484251 -0.00030277019 -3.4335548e-05 -0.00033742179 -508.35592 0 1021700 -508.35592 -508.35592 -5.3937439e-08 -4.2318515e-08 -5.0830168e-08 -6.8663634e-08 -508.35592 0 1021800 -508.35592 -508.35592 1.8802796e-08 1.2597471e-08 -2.1034388e-08 6.4845305e-08 -508.35592 0 1021843 -508.35592 -508.35592 6.8096749e-09 2.9750194e-08 -1.5294356e-10 -9.1682263e-09 -508.35592 0 Loop time of 0.829747 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.354006206 -508.355921932 -508.355921932 Force two-norm initial, final = 0.797842 2.46212e-11 Force max component initial, final = 0.685404 2.34698e-11 Final line search alpha, max atom move = 1 2.34698e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71206 | 0.71206 | 0.71206 | 0.0 | 85.82 Neigh | 0.02474 | 0.02474 | 0.02474 | 0.0 | 2.98 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 2.80 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.06879 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021843 -508.43887 -508.43887 -280.25751 -539.29802 382.21373 -683.68823 -508.43887 0 1021900 -508.44004 -508.44004 -30.419362 -26.822656 -17.500929 -46.934503 -508.44004 0 1022000 -508.44008 -508.44008 -4.1267045 -5.3808793 -6.7232733 -0.27596087 -508.44008 0 1022100 -508.44008 -508.44008 -1.3316908 -1.1457232 -1.7763333 -1.0730159 -508.44008 0 1022200 -508.44008 -508.44008 -0.9710278 -0.7317018 -0.95710102 -1.2242806 -508.44008 0 1022300 -508.44008 -508.44008 0.0038758797 0.042238983 -0.0093887097 -0.021222634 -508.44008 0 1022400 -508.44008 -508.44008 0.00021291302 8.9342531e-05 0.00032247435 0.00022692218 -508.44008 0 1022500 -508.44008 -508.44008 3.2774891e-08 1.9454642e-07 2.136899e-09 -9.835865e-08 -508.44008 0 1022600 -508.44008 -508.44008 -9.185981e-09 -3.6394131e-10 -1.363697e-08 -1.3557032e-08 -508.44008 0 1022664 -508.44008 -508.44008 3.3163105e-09 1.9168138e-09 1.5439426e-09 6.4881751e-09 -508.44008 0 Loop time of 0.935199 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.438874319 -508.440081032 -508.440081032 Force two-norm initial, final = 0.762525 5.81096e-12 Force max component initial, final = 0.539296 5.11813e-12 Final line search alpha, max atom move = 1 5.11813e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77073 | 0.77073 | 0.77073 | 0.0 | 82.41 Neigh | 0.060989 | 0.060989 | 0.060989 | 0.0 | 6.52 Comm | 0.027502 | 0.027502 | 0.027502 | 0.0 | 2.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.07494 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 121 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022664 -508.49168 -508.49168 -194.29974 -613.95262 436.23393 -405.18055 -508.49168 0 1022700 -508.49216 -508.49216 10.062085 13.102288 6.7741758 10.309791 -508.49216 0 1022800 -508.49219 -508.49219 1.3618094 6.0388271 0.92163737 -2.8750363 -508.49219 0 1022900 -508.49219 -508.49219 -1.0002885 -4.5908924 -2.3479841 3.938011 -508.49219 0 1023000 -508.49219 -508.49219 -1.1470555 -1.1339715 0.74580714 -3.0530021 -508.49219 0 1023100 -508.49219 -508.49219 0.32147255 0.33493565 0.34459128 0.28489074 -508.49219 0 1023200 -508.49219 -508.49219 9.8953244e-06 9.4262529e-06 1.5211259e-05 5.0484614e-06 -508.49219 0 1023300 -508.49219 -508.49219 1.4753329e-08 5.8798029e-08 -3.2948986e-09 -1.1243142e-08 -508.49219 0 1023394 -508.49219 -508.49219 5.8058343e-09 -1.8515915e-08 -4.1340369e-09 4.0067455e-08 -508.49219 0 Loop time of 0.768734 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.491682655 -508.492193495 -508.492193495 Force two-norm initial, final = 0.679101 3.51605e-11 Force max component initial, final = 0.484212 3.16006e-11 Final line search alpha, max atom move = 1 3.16006e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6638 | 0.6638 | 0.6638 | 0.0 | 86.35 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 2.48 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 2.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06374 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023394 -508.51041 -508.51041 -50.919291 -562.64788 491.2585 -81.368484 -508.51041 0 1023400 -508.51054 -508.51054 -63.643383 -51.988398 -90.635889 -48.305861 -508.51054 0 1023500 -508.51056 -508.51056 0.91707251 0.96009294 0.8630002 0.92812437 -508.51056 0 1023600 -508.51056 -508.51056 -0.50720815 -0.85031586 -0.56981349 -0.10149509 -508.51056 0 1023700 -508.51056 -508.51056 -0.66588651 -0.27304091 -2.5172719 0.79265324 -508.51056 0 1023800 -508.51056 -508.51056 -0.3892888 -0.44980347 -0.31275475 -0.40530819 -508.51056 0 1023852 -508.51056 -508.51056 -0.037830195 0.00019775906 -0.067007384 -0.046680959 -508.51056 0 Loop time of 0.485495 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510407435 -508.510557905 -508.510557905 Force two-norm initial, final = 0.592933 6.48701e-05 Force max component initial, final = 0.4437 5.2826e-05 Final line search alpha, max atom move = 1 5.2826e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42118 | 0.42118 | 0.42118 | 0.0 | 86.75 Neigh | 0.0095303 | 0.0095303 | 0.0095303 | 0.0 | 1.96 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 2.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.04075 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023852 -508.49602 -508.49602 81.81792 -478.57373 539.99231 184.03518 -508.49602 0 1023900 -508.49622 -508.49622 -4.2927688 -1.8140573 -3.2648978 -7.7993514 -508.49622 0 1024000 -508.49622 -508.49622 0.043736738 0.15193235 -1.8188212 1.798099 -508.49622 0 1024100 -508.49622 -508.49622 -0.82979092 -3.6354631 0.67179774 0.47429258 -508.49622 0 1024200 -508.49622 -508.49622 0.2922915 0.69564061 0.054531094 0.1267028 -508.49622 0 1024300 -508.49622 -508.49622 0.0019664743 -0.0010566662 0.0026682498 0.0042878395 -508.49622 0 1024400 -508.49622 -508.49622 0.0013002571 0.00069760617 0.00023016855 0.0029729965 -508.49622 0 1024500 -508.49622 -508.49622 7.854228e-07 9.1724265e-06 1.6421048e-05 -2.3237206e-05 -508.49622 0 1024600 -508.49622 -508.49622 -1.0204347e-05 -1.4012005e-05 -1.4000176e-05 -2.6008616e-06 -508.49622 0 1024700 -508.49622 -508.49622 -1.3909834e-08 3.5814877e-08 -8.3706023e-08 6.1616445e-09 -508.49622 0 1024731 -508.49622 -508.49622 6.5298109e-09 -2.1549532e-09 5.3379534e-09 1.6406433e-08 -508.49622 0 Loop time of 0.920409 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.496016697 -508.496223653 -508.496223653 Force two-norm initial, final = 0.588707 1.50979e-11 Force max component initial, final = 0.425822 1.29375e-11 Final line search alpha, max atom move = 1 1.29375e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80838 | 0.80838 | 0.80838 | 0.0 | 87.83 Neigh | 0.0076182 | 0.0076182 | 0.0076182 | 0.0 | 0.83 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 2.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07837 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024731 -508.45157 -508.45157 153.24321 -432.133 571.34155 320.52106 -508.45157 0 1024800 -508.45188 -508.45188 16.196537 9.4092405 14.046334 25.134036 -508.45188 0 1024900 -508.45189 -508.45189 -0.38664842 -0.54616285 -0.80766875 0.19388633 -508.45189 0 1025000 -508.45189 -508.45189 -0.16659924 -0.040441265 -0.12462431 -0.33473214 -508.45189 0 1025100 -508.45189 -508.45189 0.017122902 0.12817682 0.18457962 -0.26138773 -508.45189 0 1025200 -508.45189 -508.45189 3.4200579e-05 2.6509531e-05 2.6724152e-05 4.9368054e-05 -508.45189 0 1025300 -508.45189 -508.45189 -1.8255251e-07 -2.3283562e-07 -5.6921479e-09 -3.0912978e-07 -508.45189 0 1025400 -508.45189 -508.45189 -9.436289e-09 -8.086414e-09 7.33669e-10 -2.0956122e-08 -508.45189 0 1025443 -508.45189 -508.45189 1.1375678e-09 5.7075365e-09 -2.9069749e-09 6.1214198e-10 -508.45189 0 Loop time of 0.745498 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.451565042 -508.451886693 -508.451886693 Force two-norm initial, final = 0.62173 5.62368e-12 Force max component initial, final = 0.450564 4.50254e-12 Final line search alpha, max atom move = 1 4.50254e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64831 | 0.64831 | 0.64831 | 0.0 | 86.96 Neigh | 0.014095 | 0.014095 | 0.014095 | 0.0 | 1.89 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 2.77 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06161 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025443 -508.38123 -508.38123 179.38732 -410.5247 578.95438 369.7323 -508.38123 0 1025500 -508.38158 -508.38158 14.033801 -14.903262 25.651004 31.353661 -508.38158 0 1025600 -508.38159 -508.38159 0.69723588 -1.3714626 1.6394238 1.8237464 -508.38159 0 1025700 -508.38159 -508.38159 -0.30063007 1.5400653 -1.3324745 -1.109481 -508.38159 0 1025800 -508.38159 -508.38159 0.40881997 0.34015085 0.56456863 0.32174044 -508.38159 0 1025900 -508.38159 -508.38159 0.0062725927 -0.065256736 0.061334004 0.02274051 -508.38159 0 1026000 -508.38159 -508.38159 -6.6956932e-07 -1.4695945e-05 1.4200836e-05 -1.513599e-06 -508.38159 0 1026100 -508.38159 -508.38159 1.5697327e-07 -2.6846584e-06 1.5277242e-06 1.627854e-06 -508.38159 0 1026200 -508.38159 -508.38159 -1.2003977e-07 -1.5634017e-07 -8.8565491e-08 -1.1521366e-07 -508.38159 0 1026231 -508.38159 -508.38159 8.0019197e-09 6.8784338e-09 1.5429405e-08 1.6979199e-09 -508.38159 0 Loop time of 0.855103 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.381230465 -508.381588057 -508.381588057 Force two-norm initial, final = 0.634153 1.43009e-11 Force max component initial, final = 0.456606 1.2167e-11 Final line search alpha, max atom move = 1 1.2167e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74295 | 0.74295 | 0.74295 | 0.0 | 86.88 Neigh | 0.014751 | 0.014751 | 0.014751 | 0.0 | 1.73 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 2.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.07289 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 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 : 1026231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026231 -508.2927 -508.2927 231.55563 -319.39383 555.85327 458.20747 -508.2927 0 1026300 -508.29322 -508.29322 -4.2793749 -2.8873508 -8.417772 -1.5330019 -508.29322 0 1026400 -508.29323 -508.29323 1.0398132 -2.3907918 4.327973 1.1822585 -508.29323 0 1026500 -508.29323 -508.29323 -0.011565837 0.039798203 -0.097307012 0.022811298 -508.29323 0 1026567 -508.29323 -508.29323 0.0032445529 0.01702058 -0.012536998 0.0052500766 -508.29323 0 Loop time of 0.378252 on 1 procs for 336 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 = -508.292695205 -508.293232334 -508.293232334 Force two-norm initial, final = 0.627149 2.95982e-05 Force max component initial, final = 0.438432 1.34297e-05 Final line search alpha, max atom move = 1 1.34297e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3092 | 0.3092 | 0.3092 | 0.0 | 81.74 Neigh | 0.027036 | 0.027036 | 0.027036 | 0.0 | 7.15 Comm | 0.011355 | 0.011355 | 0.011355 | 0.0 | 3.00 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.09 Other | | 0.03026 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026567 -508.2006 -508.2006 354.64897 -79.011377 495.55787 647.4004 -508.2006 0 1026600 -508.20178 -508.20178 -4.1419801 10.668485 -37.441914 14.347488 -508.20178 0 1026700 -508.20188 -508.20188 -0.63896839 -0.61063752 -0.48143686 -0.82483079 -508.20188 0 1026800 -508.20188 -508.20188 0.077851124 -0.00033257822 0.33140934 -0.097523395 -508.20188 0 1026831 -508.20188 -508.20188 -0.053112438 -0.10220983 0.12216056 -0.17928804 -508.20188 0 Loop time of 0.316199 on 1 procs for 264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.200602321 -508.201875772 -508.201875772 Force two-norm initial, final = 0.661226 0.000198179 Force max component initial, final = 0.510713 0.000141442 Final line search alpha, max atom move = 1 0.000141442 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25216 | 0.25216 | 0.25216 | 0.0 | 79.75 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 8.99 Comm | 0.0098813 | 0.0098813 | 0.0098813 | 0.0 | 3.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.09 Other | | 0.0254 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026831 -508.12309 -508.12309 387.01061 86.667862 395.68181 678.68215 -508.12309 0 1026900 -508.12465 -508.12465 -6.7471645 -0.90084161 -5.0805023 -14.26015 -508.12465 0 1027000 -508.12467 -508.12467 2.9691602 3.1302491 1.3864917 4.39074 -508.12467 0 1027100 -508.12467 -508.12467 0.37756536 0.01988266 0.58521803 0.5275954 -508.12467 0 1027200 -508.12467 -508.12467 -0.11232852 0.003494974 -0.23961826 -0.10086228 -508.12467 0 1027300 -508.12467 -508.12467 -0.00041176019 0.0017849837 -0.0034951183 0.00047485403 -508.12467 0 1027400 -508.12467 -508.12467 -2.0062169e-06 -1.9170438e-05 -1.4674937e-05 2.7826724e-05 -508.12467 0 1027500 -508.12467 -508.12467 1.3143011e-09 1.0189248e-08 4.1768909e-09 -1.0423236e-08 -508.12467 0 1027600 -508.12467 -508.12467 -2.2301022e-08 -2.0101986e-08 -2.3496812e-08 -2.3304268e-08 -508.12467 0 1027668 -508.12467 -508.12467 -8.3069993e-10 1.428251e-09 -2.462411e-09 -1.4579398e-09 -508.12467 0 Loop time of 0.942709 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.123091984 -508.12467358 -508.12467358 Force two-norm initial, final = 0.64324 2.90923e-12 Force max component initial, final = 0.535523 1.94344e-12 Final line search alpha, max atom move = 1 1.94344e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79022 | 0.79022 | 0.79022 | 0.0 | 83.82 Neigh | 0.046448 | 0.046448 | 0.046448 | 0.0 | 4.93 Comm | 0.027268 | 0.027268 | 0.027268 | 0.0 | 2.89 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.07775 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027668 -508.06683 -508.06683 232.64125 -16.286825 265.08317 449.12741 -508.06683 0 1027700 -508.0675 -508.0675 2.9598647 8.4386541 6.5388283 -6.0978884 -508.0675 0 1027800 -508.06757 -508.06757 -2.6454109 0.5454434 -3.4113995 -5.0702766 -508.06757 0 1027900 -508.06758 -508.06758 -1.6857296 -1.9786451 -3.7718767 0.6933331 -508.06758 0 1028000 -508.06758 -508.06758 -1.0383032 -0.30037837 -0.33505855 -2.4794728 -508.06758 0 1028100 -508.06758 -508.06758 -0.46259324 -0.51231166 -0.38358617 -0.49188189 -508.06758 0 1028200 -508.06758 -508.06758 -0.15350635 -0.61367213 -0.33344626 0.48659935 -508.06758 0 1028300 -508.06758 -508.06758 -0.077960914 -0.12330136 -0.043683281 -0.066898103 -508.06758 0 1028400 -508.06758 -508.06758 0.000949181 0.0051369219 -0.0043447277 0.0020553487 -508.06758 0 1028500 -508.06758 -508.06758 1.1777405e-05 6.2299539e-06 1.0444209e-05 1.8658052e-05 -508.06758 0 1028600 -508.06758 -508.06758 7.7656018e-09 -1.0605424e-07 5.2444186e-08 7.6906859e-08 -508.06758 0 1028653 -508.06758 -508.06758 9.6880198e-09 1.5243834e-08 6.0685666e-09 7.751659e-09 -508.06758 0 Loop time of 0.996433 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.066825633 -508.06757636 -508.06757636 Force two-norm initial, final = 0.425426 1.78421e-11 Force max component initial, final = 0.354492 1.20343e-11 Final line search alpha, max atom move = 1 1.20343e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86719 | 0.86719 | 0.86719 | 0.0 | 87.03 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 1.76 Comm | 0.027507 | 0.027507 | 0.027507 | 0.0 | 2.76 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08294 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028653 -508.02973 -508.02973 69.289231 -117.0256 129.56149 195.33181 -508.02973 0 1028700 -508.02988 -508.02988 -5.1665177 -21.645778 -10.761395 16.907619 -508.02988 0 1028800 -508.02989 -508.02989 -2.9823876 -2.8748318 -2.5386958 -3.5336353 -508.02989 0 1028900 -508.02989 -508.02989 2.3660099 1.7774272 3.3097999 2.0108025 -508.02989 0 1029000 -508.02989 -508.02989 -0.56059146 -1.0375217 -0.99943515 0.35518249 -508.02989 0 1029100 -508.02989 -508.02989 0.0020774812 0.003224399 0.00031235554 0.0026956892 -508.02989 0 1029120 -508.02989 -508.02989 0.00046148956 0.00053310916 0.00058815801 0.00026320152 -508.02989 0 Loop time of 0.501868 on 1 procs for 467 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 = -508.029729724 -508.029888678 -508.029888678 Force two-norm initial, final = 0.212116 8.34935e-07 Force max component initial, final = 0.154203 4.64327e-07 Final line search alpha, max atom move = 1 4.64327e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43504 | 0.43504 | 0.43504 | 0.0 | 86.68 Neigh | 0.0092061 | 0.0092061 | 0.0092061 | 0.0 | 1.83 Comm | 0.014017 | 0.014017 | 0.014017 | 0.0 | 2.79 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.04301 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029120 -508.01125 -508.01125 -28.624993 -80.788626 6.978469 -12.064821 -508.01125 0 1029200 -508.01127 -508.01127 0.40388363 -0.069899029 -2.1906376 3.4721875 -508.01127 0 1029300 -508.01127 -508.01127 -0.090162571 -0.07597608 -0.081586091 -0.11292554 -508.01127 0 1029400 -508.01127 -508.01127 -9.3562292e-05 -9.5880076e-05 1.0931946e-05 -0.00019573875 -508.01127 0 1029436 -508.01127 -508.01127 7.5815303e-05 0.0003103993 -3.0807659e-05 -5.2145736e-05 -508.01127 0 Loop time of 0.312641 on 1 procs for 316 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 = -508.011254413 -508.011272696 -508.011272696 Force two-norm initial, final = 0.0669224 4.07834e-07 Force max component initial, final = 0.063782 2.45061e-07 Final line search alpha, max atom move = 1 2.45061e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27623 | 0.27623 | 0.27623 | 0.0 | 88.35 Neigh | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.42 Comm | 0.0085409 | 0.0085409 | 0.0085409 | 0.0 | 2.73 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02621 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029436 -508.01267 -508.01267 -121.10721 -55.211583 -116.29239 -191.81766 -508.01267 0 1029500 -508.01291 -508.01291 0.70394559 2.6376998 0.22631827 -0.75218135 -508.01291 0 1029600 -508.01292 -508.01292 -0.1074107 -2.3318307 -0.70616275 2.7157614 -508.01292 0 1029700 -508.01292 -508.01292 0.047537072 -1.3608876 0.61442635 0.88907243 -508.01292 0 1029800 -508.01292 -508.01292 -0.15327217 -0.19579855 -0.11990589 -0.14411208 -508.01292 0 1029900 -508.01292 -508.01292 0.00018914591 -0.011256859 -0.0037589051 0.015583202 -508.01292 0 1030000 -508.01292 -508.01292 -2.4968073e-06 4.3853661e-05 -3.8423962e-05 -1.2920121e-05 -508.01292 0 1030100 -508.01292 -508.01292 -3.713505e-07 5.6672426e-06 -9.8043661e-06 3.023072e-06 -508.01292 0 1030200 -508.01292 -508.01292 5.2486549e-07 1.039107e-06 4.1206018e-07 1.2342928e-07 -508.01292 0 1030256 -508.01292 -508.01292 -5.3501951e-09 -5.3237934e-09 -3.2287807e-09 -7.4980114e-09 -508.01292 0 Loop time of 0.880859 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.012666881 -508.012917856 -508.012917856 Force two-norm initial, final = 0.193213 9.05954e-12 Force max component initial, final = 0.151435 5.91928e-12 Final line search alpha, max atom move = 1 5.91928e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76469 | 0.76469 | 0.76469 | 0.0 | 86.81 Neigh | 0.015403 | 0.015403 | 0.015403 | 0.0 | 1.75 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.07545 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030256 -508.03628 -508.03628 -234.66615 -110.0358 -243.76998 -350.19266 -508.03628 0 1030300 -508.03708 -508.03708 -106.94789 -89.162885 -163.19156 -68.489215 -508.03708 0 1030400 -508.03712 -508.03712 -0.042664122 1.4973709 -3.8692566 2.2438933 -508.03712 0 1030500 -508.03712 -508.03712 -0.019951542 0.00015958492 -0.072032354 0.012018143 -508.03712 0 1030600 -508.03712 -508.03712 0.0025208317 0.0045398879 0.0022879698 0.00073463745 -508.03712 0 1030700 -508.03712 -508.03712 -2.0295079e-06 -2.0054718e-06 -1.9311474e-06 -2.1519045e-06 -508.03712 0 1030800 -508.03712 -508.03712 1.6577153e-09 9.7942631e-09 -1.5736182e-09 -3.2474992e-09 -508.03712 0 1030868 -508.03712 -508.03712 2.633126e-09 2.7908664e-09 6.7054068e-10 4.437971e-09 -508.03712 0 Loop time of 0.690152 on 1 procs for 612 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 = -508.036280476 -508.037123122 -508.037123122 Force two-norm initial, final = 0.36662 4.9593e-12 Force max component initial, final = 0.276436 3.50299e-12 Final line search alpha, max atom move = 1 3.50299e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59164 | 0.59164 | 0.59164 | 0.0 | 85.73 Neigh | 0.019263 | 0.019263 | 0.019263 | 0.0 | 2.79 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 2.81 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.05913 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030868 -508.08268 -508.08268 -267.99062 -47.333486 -358.13024 -398.50813 -508.08268 0 1030900 -508.08378 -508.08378 -4.6405981 80.595655 -53.556025 -40.961424 -508.08378 0 1031000 -508.08387 -508.08387 1.0708333 1.0184904 -0.54391389 2.7379234 -508.08387 0 1031100 -508.08387 -508.08387 0.56804248 1.4350992 -1.6227557 1.8917839 -508.08387 0 1031200 -508.08387 -508.08387 0.39714267 1.3193724 0.13779408 -0.2657385 -508.08387 0 1031300 -508.08387 -508.08387 -0.0067073327 0.048810372 0.017212513 -0.086144883 -508.08387 0 1031400 -508.08387 -508.08387 -0.00013004148 0.00026332734 0.00040667779 -0.0010601296 -508.08387 0 1031500 -508.08387 -508.08387 -4.6165298e-05 -3.4619318e-07 -9.2920084e-05 -4.5229618e-05 -508.08387 0 1031600 -508.08387 -508.08387 1.1833442e-08 -6.9336337e-07 7.7282056e-07 -4.3956869e-08 -508.08387 0 1031700 -508.08387 -508.08387 2.577456e-08 1.1716524e-09 -6.4066514e-09 8.2558678e-08 -508.08387 0 1031765 -508.08387 -508.08387 -2.3528407e-09 1.1049755e-09 -2.1444341e-09 -6.0190635e-09 -508.08387 0 Loop time of 0.964414 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082682315 -508.083869081 -508.083869081 Force two-norm initial, final = 0.447969 7.29832e-12 Force max component initial, final = 0.314502 4.74987e-12 Final line search alpha, max atom move = 1 4.74987e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83141 | 0.83141 | 0.83141 | 0.0 | 86.21 Neigh | 0.023116 | 0.023116 | 0.023116 | 0.0 | 2.40 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 2.81 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.09 Other | | 0.08167 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031765 -508.1423 -508.1423 -93.681556 298.79628 -445.54319 -134.29776 -508.1423 0 1031800 -508.14271 -508.14271 -1.3076403 -4.399436 0.3029061 0.17360895 -508.14271 0 1031900 -508.14272 -508.14272 -2.9322656 -0.75668061 -5.3851353 -2.654981 -508.14272 0 1032000 -508.14272 -508.14272 0.23822993 -0.55678287 1.1189618 0.15251089 -508.14272 0 1032100 -508.14272 -508.14272 0.17939298 0.57854654 -0.53485965 0.49449206 -508.14272 0 1032200 -508.14272 -508.14272 -0.015060721 -0.031329901 -0.056737709 0.042885447 -508.14272 0 1032300 -508.14272 -508.14272 0.11731809 0.1378135 0.12998067 0.08416011 -508.14272 0 1032400 -508.14272 -508.14272 -0.00085138011 -0.0044044958 0.0086951389 -0.0068447835 -508.14272 0 1032500 -508.14272 -508.14272 9.0379057e-06 -2.3696057e-06 -3.0193198e-06 3.2502643e-05 -508.14272 0 1032600 -508.14272 -508.14272 -2.8006238e-08 2.8115711e-07 -1.3790047e-07 -2.2727535e-07 -508.14272 0 1032667 -508.14272 -508.14272 1.073088e-09 -7.4767812e-09 2.6303174e-09 8.0657277e-09 -508.14272 0 Loop time of 0.932345 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.142299083 -508.14272458 -508.14272458 Force two-norm initial, final = 0.445973 1.10903e-11 Force max component initial, final = 0.351533 6.36365e-12 Final line search alpha, max atom move = 1 6.36365e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81206 | 0.81206 | 0.81206 | 0.0 | 87.10 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 1.56 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 2.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07882 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1032667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032667 -508.19739 -508.19739 62.290727 568.55762 -503.44525 121.7598 -508.19739 0 1032700 -508.19757 -508.19757 -11.981144 0.62493451 -29.429013 -7.1393529 -508.19757 0 1032800 -508.19757 -508.19757 0.29157795 0.28944789 0.24339975 0.3418862 -508.19757 0 1032900 -508.19757 -508.19757 0.097926207 0.075279524 0.25461316 -0.036114057 -508.19757 0 1033000 -508.19757 -508.19757 0.00076759601 -0.0073572754 0.0054910702 0.0041689932 -508.19757 0 1033100 -508.19757 -508.19757 5.0040359e-07 -7.4405212e-06 -7.5807842e-06 1.6522516e-05 -508.19757 0 1033196 -508.19757 -508.19757 -7.3314119e-11 2.0999646e-09 7.083489e-10 -3.0282558e-09 -508.19757 0 Loop time of 0.5342 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.197388616 -508.197569649 -508.197569649 Force two-norm initial, final = 0.608011 4.08419e-12 Force max component initial, final = 0.448551 2.38906e-12 Final line search alpha, max atom move = 1 2.38906e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46668 | 0.46668 | 0.46668 | 0.0 | 87.36 Neigh | 0.0072265 | 0.0072265 | 0.0072265 | 0.0 | 1.35 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 2.78 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.10 Other | | 0.04485 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 1033196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033196 -508.23809 -508.23809 87.279319 637.33355 -538.31936 162.82377 -508.23809 0 1033200 -508.23826 -508.23826 82.260505 46.498599 100.30488 99.97804 -508.23826 0 1033300 -508.23828 -508.23828 2.0713259 2.6178256 2.1522079 1.4439442 -508.23828 0 1033400 -508.23828 -508.23828 -0.73726196 -0.61848552 -1.1499204 -0.44337994 -508.23828 0 1033500 -508.23828 -508.23828 0.012775432 0.0024514339 0.039688384 -0.0038135215 -508.23828 0 1033600 -508.23828 -508.23828 0.0038829057 0.0053601194 0.0047529108 0.0015356868 -508.23828 0 1033700 -508.23828 -508.23828 2.716973e-06 -1.7187211e-05 -4.2286561e-06 2.9566785e-05 -508.23828 0 1033800 -508.23828 -508.23828 -1.4352686e-07 -3.7829753e-08 -1.3079567e-07 -2.6195515e-07 -508.23828 0 1033814 -508.23828 -508.23828 2.2498534e-08 1.7106954e-08 3.4060674e-08 1.6327974e-08 -508.23828 0 Loop time of 0.668112 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.238089072 -508.238284123 -508.238284123 Force two-norm initial, final = 0.671172 4.50719e-11 Force max component initial, final = 0.502832 2.68825e-11 Final line search alpha, max atom move = 1 2.68825e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57443 | 0.57443 | 0.57443 | 0.0 | 85.98 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 2.62 Comm | 0.01885 | 0.01885 | 0.01885 | 0.0 | 2.82 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.05656 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033814 -508.25989 -508.25989 33.78499 605.51308 -555.95351 51.795392 -508.25989 0 1033900 -508.26006 -508.26006 2.5975831 3.3224163 3.5404313 0.92990168 -508.26006 0 1034000 -508.26007 -508.26007 -0.94111926 -1.6115773 -0.31470557 -0.89707491 -508.26007 0 1034100 -508.26007 -508.26007 0.016710736 0.06300808 -0.032057418 0.019181546 -508.26007 0 1034200 -508.26007 -508.26007 -0.0002455359 0.00041462148 0.00032889598 -0.0014801252 -508.26007 0 1034240 -508.26007 -508.26007 -1.3980452e-06 -1.5376037e-06 -9.1848419e-07 -1.7380477e-06 -508.26007 0 Loop time of 0.449949 on 1 procs for 426 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 = -508.259889163 -508.260066127 -508.260066127 Force two-norm initial, final = 0.650472 2.91964e-08 Force max component initial, final = 0.477758 5.83883e-09 Final line search alpha, max atom move = 1 5.83883e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39389 | 0.39389 | 0.39389 | 0.0 | 87.54 Neigh | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.77 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 2.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Other | | 0.03971 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034240 -508.26033 -508.26033 -31.311185 548.45271 -558.48192 -83.904338 -508.26033 0 1034300 -508.26049 -508.26049 14.155679 29.804556 -0.85247278 13.514956 -508.26049 0 1034400 -508.26049 -508.26049 -1.0753605 0.83414618 -2.3219626 -1.7382651 -508.26049 0 1034500 -508.26049 -508.26049 -0.14823685 -0.081867014 -0.59967838 0.23683483 -508.26049 0 1034600 -508.26049 -508.26049 -2.062212 -3.3259019 -1.0346051 -1.8261289 -508.26049 0 1034630 -508.26049 -508.26049 -0.20440495 -0.26251236 -0.17929953 -0.17140296 -508.26049 0 Loop time of 0.412928 on 1 procs for 390 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 = -508.260325308 -508.260494778 -508.260494778 Force two-norm initial, final = 0.621521 0.000323829 Force max component initial, final = 0.440658 0.000207062 Final line search alpha, max atom move = 1 0.000207062 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3526 | 0.3526 | 0.3526 | 0.0 | 85.39 Neigh | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.14 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 2.86 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.10 Other | | 0.03504 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034630 -508.23748 -508.23748 -55.25956 498.69419 -549.39555 -115.07732 -508.23748 0 1034700 -508.23762 -508.23762 0.31523823 0.45919437 -2.7862256 3.2727459 -508.23762 0 1034800 -508.23762 -508.23762 0.72136276 0.6000538 1.5598254 0.0042090707 -508.23762 0 1034900 -508.23762 -508.23762 0.24939939 0.35940561 -0.032004331 0.4207969 -508.23762 0 1035000 -508.23762 -508.23762 -0.02272141 -0.04844019 -0.045189467 0.025465426 -508.23762 0 1035100 -508.23762 -508.23762 -4.1416221e-05 0.0015183383 -0.00093733695 -0.00070525 -508.23762 0 1035200 -508.23762 -508.23762 -1.076474e-06 -1.2234245e-05 2.0973453e-05 -1.1968629e-05 -508.23762 0 1035300 -508.23762 -508.23762 4.1681681e-07 1.1589351e-06 6.0640622e-07 -5.1489088e-07 -508.23762 0 1035400 -508.23762 -508.23762 1.5336319e-07 1.5857127e-07 1.4608738e-07 1.5543093e-07 -508.23762 0 1035500 -508.23762 -508.23762 -3.1485767e-08 -4.5456974e-08 -6.506278e-08 1.6062451e-08 -508.23762 0 1035523 -508.23762 -508.23762 1.6206609e-08 3.5618351e-08 -9.3435746e-09 2.2345051e-08 -508.23762 0 Loop time of 0.901575 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.237477812 -508.237620257 -508.237620257 Force two-norm initial, final = 0.59279 3.66124e-11 Force max component initial, final = 0.433474 2.8094e-11 Final line search alpha, max atom move = 1 2.8094e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78917 | 0.78917 | 0.78917 | 0.0 | 87.53 Neigh | 0.0094953 | 0.0094953 | 0.0094953 | 0.0 | 1.05 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 2.79 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07669 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035523 -508.18942 -508.18942 -38.468564 415.7312 -530.38863 -0.74826538 -508.18942 0 1035600 -508.18967 -508.18967 -3.2689066 -3.7167136 2.087352 -8.1773581 -508.18967 0 1035700 -508.18967 -508.18967 0.16169515 0.057620524 0.076410163 0.35105475 -508.18967 0 1035800 -508.18967 -508.18967 0.17179662 0.44759761 -0.33741566 0.4052079 -508.18967 0 1035900 -508.18967 -508.18967 -0.020038593 0.053491439 0.13242095 -0.24602816 -508.18967 0 1036000 -508.18967 -508.18967 0.001129459 0.00029646357 0.00018806211 0.0029038514 -508.18967 0 1036100 -508.18967 -508.18967 -0.00095512731 -0.00076000055 -0.0012389052 -0.00086647618 -508.18967 0 1036200 -508.18967 -508.18967 2.8240271e-06 2.9718078e-06 3.0246802e-06 2.4755932e-06 -508.18967 0 1036300 -508.18967 -508.18967 3.3285966e-09 -3.6702015e-09 -2.0382954e-09 1.5694287e-08 -508.18967 0 1036387 -508.18967 -508.18967 -3.5053501e-09 -4.240756e-09 -9.0570422e-09 2.7817478e-09 -508.18967 0 Loop time of 0.90033 on 1 procs for 864 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 = -508.189419942 -508.189666034 -508.189666034 Force two-norm initial, final = 0.536087 8.89973e-12 Force max component initial, final = 0.418459 7.14744e-12 Final line search alpha, max atom move = 1 7.14744e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79026 | 0.79026 | 0.79026 | 0.0 | 87.77 Neigh | 0.005374 | 0.005374 | 0.005374 | 0.0 | 0.60 Comm | 0.024996 | 0.024996 | 0.024996 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.07866 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036387 -508.11547 -508.11547 -11.29776 256.52099 -496.06957 205.65531 -508.11547 0 1036400 -508.11606 -508.11606 -16.31068 -40.877692 13.445099 -21.499447 -508.11606 0 1036500 -508.11611 -508.11611 -0.18571446 3.3810508 1.3438758 -5.28207 -508.11611 0 1036600 -508.11611 -508.11611 -1.1217946 -0.28467547 -1.0349745 -2.045734 -508.11611 0 1036700 -508.11611 -508.11611 0.13832533 -0.48795908 0.79922656 0.10370851 -508.11611 0 1036800 -508.11611 -508.11611 0.011417522 -0.058976798 0.15844752 -0.065218154 -508.11611 0 1036841 -508.11611 -508.11611 -0.0011076772 -5.4877526e-05 -0.0097353382 0.0064671843 -508.11611 0 Loop time of 0.463632 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.115471143 -508.116113065 -508.116113065 Force two-norm initial, final = 0.485183 1.45569e-05 Force max component initial, final = 0.391379 7.68273e-06 Final line search alpha, max atom move = 1 7.68273e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3982 | 0.3982 | 0.3982 | 0.0 | 85.89 Neigh | 0.012749 | 0.012749 | 0.012749 | 0.0 | 2.75 Comm | 0.013188 | 0.013188 | 0.013188 | 0.0 | 2.84 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.03898 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036841 -508.01698 -508.01698 20.908508 50.448105 -434.56451 446.84193 -508.01698 0 1036900 -508.01832 -508.01832 0.093797058 1.7565267 3.5216124 -4.9967478 -508.01832 0 1037000 -508.01834 -508.01834 0.82055521 2.3318644 -0.48179544 0.61159669 -508.01834 0 1037100 -508.01834 -508.01834 0.33283901 -0.9985576 0.87851589 1.1185587 -508.01834 0 1037200 -508.01834 -508.01834 0.8134752 6.3875677 -1.7750631 -2.172079 -508.01834 0 1037300 -508.01834 -508.01834 -0.098440057 -0.14966076 -0.076452259 -0.069207151 -508.01834 0 1037400 -508.01834 -508.01834 0.00010959975 -0.0019030743 0.00055819086 0.0016736827 -508.01834 0 1037500 -508.01834 -508.01834 0.00067221865 0.0011705752 0.00058447115 0.0002616096 -508.01834 0 1037600 -508.01834 -508.01834 -1.1585734e-06 -1.3065284e-06 -1.9117111e-06 -2.574808e-07 -508.01834 0 1037700 -508.01834 -508.01834 2.4289721e-08 1.6962933e-08 1.6485219e-08 3.942101e-08 -508.01834 0 1037800 -508.01834 -508.01834 8.8513283e-10 4.0553766e-10 3.2212477e-10 1.9277361e-09 -508.01834 0 1037802 -508.01834 -508.01834 8.6026839e-09 1.8710765e-08 1.2581984e-08 -5.4846975e-09 -508.01834 0 Loop time of 0.944803 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 = -508.016981157 -508.018341324 -508.018341324 Force two-norm initial, final = 0.522683 1.83936e-11 Force max component initial, final = 0.352551 1.47632e-11 Final line search alpha, max atom move = 1 1.47632e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81956 | 0.81956 | 0.81956 | 0.0 | 86.74 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 1.87 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 2.83 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.10 Other | | 0.07972 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037802 -507.89809 -507.89809 86.029413 -120.58118 -336.93659 715.606 -507.89809 0 1037900 -507.9007 -507.9007 5.7709677 2.6089857 30.530833 -15.826916 -507.9007 0 1038000 -507.90071 -507.90071 0.6397146 3.8133064 0.70213613 -2.5962988 -507.90071 0 1038100 -507.90071 -507.90071 -1.091074 -0.052976877 -2.7037915 -0.5164536 -507.90071 0 1038200 -507.90071 -507.90071 0.49815845 -0.048149193 0.50792491 1.0346996 -507.90071 0 1038300 -507.90071 -507.90071 -0.023518103 -0.015508762 -0.019899547 -0.035146002 -507.90071 0 1038400 -507.90071 -507.90071 -0.00014944955 -0.00051932826 0.0005566478 -0.0004856682 -507.90071 0 1038500 -507.90071 -507.90071 2.1999145e-05 4.8992316e-05 5.3736094e-06 1.1631508e-05 -507.90071 0 1038600 -507.90071 -507.90071 -2.4901867e-09 2.8767553e-08 -1.6510554e-08 -1.9727559e-08 -507.90071 0 1038700 -507.90071 -507.90071 1.1698719e-09 3.3733474e-09 2.3030605e-09 -2.1667922e-09 -507.90071 0 1038710 -507.90071 -507.90071 2.9791447e-09 -5.1955453e-09 -8.3379884e-11 1.4216359e-08 -507.90071 0 Loop time of 0.976261 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.898088489 -507.900714259 -507.900714259 Force two-norm initial, final = 0.670963 1.21738e-11 Force max component initial, final = 0.564647 1.12156e-11 Final line search alpha, max atom move = 1 1.12156e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82982 | 0.82982 | 0.82982 | 0.0 | 85.00 Neigh | 0.033597 | 0.033597 | 0.033597 | 0.0 | 3.44 Comm | 0.028291 | 0.028291 | 0.028291 | 0.0 | 2.90 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.08337 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038710 -507.76718 -507.76718 165.75707 -221.22624 -239.68941 958.18686 -507.76718 0 1038800 -507.77146 -507.77146 4.499298 24.170934 0.43705434 -11.110094 -507.77146 0 1038900 -507.77147 -507.77147 3.6525085 3.1432427 6.4006083 1.4136747 -507.77147 0 1039000 -507.77147 -507.77147 -0.49770835 0.27040294 -0.78068142 -0.98284658 -507.77147 0 1039100 -507.77147 -507.77147 0.17453387 -0.42650762 0.54342122 0.406688 -507.77147 0 1039200 -507.77147 -507.77147 -0.0064307708 -0.042353615 -0.07619727 0.099258573 -507.77147 0 1039300 -507.77147 -507.77147 -0.1480054 -0.088609427 -0.21486501 -0.14054178 -507.77147 0 1039400 -507.77147 -507.77147 -0.28371665 -0.39456284 -0.20025427 -0.25633283 -507.77147 0 1039500 -507.77148 -507.77148 0.00052890037 0.00092374106 8.6287176e-05 0.00057667288 -507.77148 0 1039600 -507.77148 -507.77148 -2.5410285e-07 1.1931349e-06 -2.5216386e-06 5.6619511e-07 -507.77148 0 1039700 -507.77148 -507.77148 3.1842181e-09 5.9329672e-09 1.2725205e-08 -9.1055179e-09 -507.77148 0 1039793 -507.77148 -507.77148 2.6167166e-10 1.2763156e-09 -1.6952296e-10 -3.2177761e-10 -507.77148 0 Loop time of 1.12674 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.767175252 -507.771475001 -507.771475001 Force two-norm initial, final = 0.846476 3.50664e-12 Force max component initial, final = 0.75618 1.00764e-12 Final line search alpha, max atom move = 1 1.00764e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9586 | 0.9586 | 0.9586 | 0.0 | 85.08 Neigh | 0.039045 | 0.039045 | 0.039045 | 0.0 | 3.47 Comm | 0.032748 | 0.032748 | 0.032748 | 0.0 | 2.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.09 Other | | 0.09511 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039793 -507.63435 -507.63435 215.68122 -304.16018 -172.56031 1123.7641 -507.63435 0 1039800 -507.63858 -507.63858 158.09168 112.11165 93.635694 268.52769 -507.63858 0 1039900 -507.64049 -507.64049 -45.834675 -121.70876 -85.605473 69.810207 -507.64049 0 1040000 -507.6405 -507.6405 -0.38603063 0.56891146 -1.6161184 -0.1108849 -507.6405 0 1040100 -507.6405 -507.6405 -0.17384323 -0.064201944 -0.31084982 -0.14647791 -507.6405 0 1040127 -507.6405 -507.6405 -0.043502869 -0.063624152 -0.027857399 -0.039027055 -507.6405 0 Loop time of 0.379773 on 1 procs for 334 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 = -507.634353715 -507.640495825 -507.640495825 Force two-norm initial, final = 0.983609 7.22136e-05 Force max component initial, final = 0.88709 5.02513e-05 Final line search alpha, max atom move = 1 5.02513e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 81.20 Neigh | 0.028427 | 0.028427 | 0.028427 | 0.0 | 7.49 Comm | 0.011683 | 0.011683 | 0.011683 | 0.0 | 3.08 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.08 Other | | 0.03089 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040127 -507.5106 -507.5106 209.29716 -396.4477 -125.70714 1150.0463 -507.5106 0 1040200 -507.51727 -507.51727 -38.085728 -58.145166 -33.386238 -22.725779 -507.51727 0 1040300 -507.51734 -507.51734 -5.146961 -5.8634766 -3.4970114 -6.0803949 -507.51734 0 1040400 -507.51735 -507.51735 -2.777869 -6.9289797 -5.0148677 3.6102405 -507.51735 0 1040500 -507.51735 -507.51735 0.0074508866 -0.0025128922 -0.046974919 0.071840471 -507.51735 0 1040600 -507.51735 -507.51735 -0.052219197 0.069038577 -0.19938749 -0.026308684 -507.51735 0 1040700 -507.51735 -507.51735 -0.0013198126 -0.0039868782 -0.011245707 0.011273148 -507.51735 0 1040800 -507.51735 -507.51735 0.0044118253 0.0042091498 0.0024714257 0.0065549004 -507.51735 0 1040900 -507.51735 -507.51735 6.0691494e-06 4.776636e-06 5.7495536e-06 7.6812586e-06 -507.51735 0 1041000 -507.51735 -507.51735 -2.6780147e-08 -1.8760871e-08 -4.3556255e-08 -1.8023314e-08 -507.51735 0 1041053 -507.51735 -507.51735 -1.4404508e-09 9.1165318e-09 -8.2143806e-09 -5.2235035e-09 -507.51735 0 Loop time of 0.986814 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.510602565 -507.517349807 -507.517349807 Force two-norm initial, final = 1.02318 1.15707e-11 Force max component initial, final = 0.90819 7.20362e-12 Final line search alpha, max atom move = 1 7.20362e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80047 | 0.80047 | 0.80047 | 0.0 | 81.12 Neigh | 0.075207 | 0.075207 | 0.075207 | 0.0 | 7.62 Comm | 0.030695 | 0.030695 | 0.030695 | 0.0 | 3.11 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.07936 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 166 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 : 1041053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041053 -507.53526 -507.53526 39.81429 -23.895582 229.02211 -85.683662 -507.53526 0 1041100 -507.53531 -507.53531 4.1780772 6.9511079 -4.6215873 10.204711 -507.53531 0 1041200 -507.53531 -507.53531 -0.054917696 0.32736665 -0.043880204 -0.44823954 -507.53531 0 1041300 -507.53531 -507.53531 4.2923596e-05 -1.6433244e-05 9.9445353e-06 0.0001352595 -507.53531 0 1041400 -507.53531 -507.53531 -1.7009897e-06 -4.6002797e-06 7.5421186e-06 -8.0448081e-06 -507.53531 0 1041500 -507.53531 -507.53531 -2.0994901e-08 -3.5080894e-09 2.6725052e-09 -6.2149117e-08 -507.53531 0 1041571 -507.53531 -507.53531 1.0263902e-09 1.4819031e-08 7.5138407e-09 -1.9253701e-08 -507.53531 0 Loop time of 0.529444 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.53525507 -507.535306171 -507.535306171 Force two-norm initial, final = 0.195997 2.03472e-11 Force max component initial, final = 0.180937 1.52119e-11 Final line search alpha, max atom move = 1 1.52119e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46329 | 0.46329 | 0.46329 | 0.0 | 87.51 Neigh | 0.0041389 | 0.0041389 | 0.0041389 | 0.0 | 0.78 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 2.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04636 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041571 -507.41919 -507.41919 103.81675 -532.8412 -110.891 955.18245 -507.41919 0 1041600 -507.42385 -507.42385 -16.975721 41.113891 -66.247327 -25.793727 -507.42385 0 1041700 -507.42419 -507.42419 -16.217766 -37.889805 -20.084408 9.3209157 -507.42419 0 1041800 -507.4242 -507.4242 -9.8169139 -9.6928398 -2.9006398 -16.857262 -507.4242 0 1041900 -507.4242 -507.4242 -5.0636033 -4.6413386 -5.7334569 -4.8160143 -507.4242 0 1042000 -507.4242 -507.4242 1.7944847 1.1991618 2.6573361 1.5269563 -507.4242 0 1042100 -507.4242 -507.4242 0.28560414 0.67496191 0.41872026 -0.23686975 -507.4242 0 1042200 -507.4242 -507.4242 0.0022787068 0.044286501 0.021411111 -0.058861491 -507.4242 0 1042300 -507.4242 -507.4242 0.0018325283 -0.00035373634 -0.0038701803 0.0097215014 -507.4242 0 1042400 -507.4242 -507.4242 3.0673326e-07 2.2892606e-05 -2.161705e-05 -3.5535647e-07 -507.4242 0 1042500 -507.4242 -507.4242 -2.1020081e-08 -5.2369866e-08 -1.3456473e-09 -9.344731e-09 -507.4242 0 1042600 -507.4242 -507.4242 6.5157089e-09 6.7909303e-10 5.3187486e-09 1.3549285e-08 -507.4242 0 1042618 -507.4242 -507.4242 -2.6259175e-10 -2.4117687e-09 8.2032553e-11 1.5419609e-09 -507.4242 0 Loop time of 1.28631 on 1 procs for 1047 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 = -507.419189845 -507.424204574 -507.424204574 Force two-norm initial, final = 0.917512 3.39406e-12 Force max component initial, final = 0.754632 1.90642e-12 Final line search alpha, max atom move = 1 1.90642e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 81.78 Neigh | 0.09057 | 0.09057 | 0.09057 | 0.0 | 7.04 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 2.83 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.08 Other | | 0.1061 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 192 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 : 1042618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042618 -507.31964 -507.31964 1.6770042 -622.1798 -121.17063 748.38144 -507.31964 0 1042700 -507.32311 -507.32311 -12.138531 -21.399253 -14.387818 -0.62852176 -507.32311 0 1042800 -507.32312 -507.32312 0.22114575 -0.24395108 0.1333722 0.77401614 -507.32312 0 1042900 -507.32312 -507.32312 0.78204303 0.78702601 1.1186019 0.44050115 -507.32312 0 1043000 -507.32312 -507.32312 0.011887041 0.062546826 -0.026346468 -0.00053923594 -507.32312 0 1043100 -507.32312 -507.32312 0.00010983132 0.0011774152 -0.0012083243 0.00036040301 -507.32312 0 1043200 -507.32312 -507.32312 -1.7741644e-06 2.5606814e-05 -2.2406127e-05 -8.5231805e-06 -507.32312 0 1043300 -507.32312 -507.32312 -8.6628938e-08 -4.1786706e-08 -1.2704183e-07 -9.1058282e-08 -507.32312 0 1043357 -507.32312 -507.32312 2.2351447e-08 7.0196402e-08 6.784524e-09 -9.9265844e-09 -507.32312 0 Loop time of 0.763205 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.319642297 -507.323119601 -507.323119601 Force two-norm initial, final = 0.814863 5.70639e-11 Force max component initial, final = 0.591459 5.55032e-11 Final line search alpha, max atom move = 1 5.55032e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6451 | 0.6451 | 0.6451 | 0.0 | 84.53 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 3.98 Comm | 0.022377 | 0.022377 | 0.022377 | 0.0 | 2.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.0645 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043357 -507.23108 -507.23108 -68.372065 -638.51293 -135.7464 569.14314 -507.23108 0 1043400 -507.23332 -507.23332 10.91084 -49.183396 48.198742 33.717173 -507.23332 0 1043500 -507.23336 -507.23336 0.1911538 -0.07847235 0.84012591 -0.18819217 -507.23336 0 1043600 -507.23336 -507.23336 -0.029345129 0.04582486 -0.031108852 -0.1027514 -507.23336 0 1043700 -507.23336 -507.23336 -0.28887898 -0.45021207 -0.41217797 -0.0042468948 -507.23336 0 1043800 -507.23336 -507.23336 0.0013122566 0.0013641234 0.0012798628 0.0012927836 -507.23336 0 1043900 -507.23336 -507.23336 2.9141686e-06 3.1802563e-06 2.7682542e-06 2.7939952e-06 -507.23336 0 1043961 -507.23336 -507.23336 -2.2087832e-08 -4.9427926e-08 -1.2654546e-08 -4.1810237e-09 -507.23336 0 Loop time of 0.649805 on 1 procs for 604 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 = -507.231077916 -507.233364969 -507.233364969 Force two-norm initial, final = 0.715407 6.53507e-11 Force max component initial, final = 0.504762 3.9089e-11 Final line search alpha, max atom move = 1 3.9089e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56429 | 0.56429 | 0.56429 | 0.0 | 86.84 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.29 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 2.70 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05235 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043961 -507.15563 -507.15563 -96.082346 -573.10773 -143.9504 428.81109 -507.15563 0 1044000 -507.15702 -507.15702 -1.4109935 -13.027147 2.7988197 5.9953473 -507.15702 0 1044100 -507.15707 -507.15707 -0.78818891 -1.1682426 0.91040178 -2.1067259 -507.15707 0 1044200 -507.15707 -507.15707 0.6670018 0.32934094 0.94847768 0.72318677 -507.15707 0 1044300 -507.15707 -507.15707 0.033656441 -0.12126283 0.10826882 0.11396333 -507.15707 0 1044400 -507.15707 -507.15707 7.1088847e-05 5.8818896e-05 6.3080514e-05 9.136713e-05 -507.15707 0 1044500 -507.15707 -507.15707 1.4257468e-08 -2.0816169e-07 2.2707876e-07 2.3855333e-08 -507.15707 0 1044580 -507.15707 -507.15707 -9.4508273e-09 -9.270279e-09 -3.3564815e-09 -1.5725721e-08 -507.15707 0 Loop time of 0.712859 on 1 procs for 619 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.155629127 -507.157068393 -507.157068393 Force two-norm initial, final = 0.600803 1.61253e-11 Force max component initial, final = 0.453144 1.24331e-11 Final line search alpha, max atom move = 1 1.24331e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59982 | 0.59982 | 0.59982 | 0.0 | 84.14 Neigh | 0.026618 | 0.026618 | 0.026618 | 0.0 | 3.73 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 2.66 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.06672 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044580 -507.09577 -507.09577 -78.198027 -427.04163 -134.10475 326.55231 -507.09577 0 1044600 -507.09655 -507.09655 93.512525 99.627606 92.042304 88.867665 -507.09655 0 1044700 -507.09663 -507.09663 0.40672297 0.71220164 0.85667911 -0.34871182 -507.09663 0 1044800 -507.09663 -507.09663 -0.19082111 -0.52148693 0.52824172 -0.57921811 -507.09663 0 1044869 -507.09663 -507.09663 0.015474054 0.024321776 0.026105267 -0.0040048798 -507.09663 0 Loop time of 0.338353 on 1 procs for 289 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 = -507.095765362 -507.096630631 -507.096630631 Force two-norm initial, final = 0.456828 4.07471e-05 Force max component initial, final = 0.3377 2.0645e-05 Final line search alpha, max atom move = 1 2.0645e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26264 | 0.26264 | 0.26264 | 0.0 | 77.62 Neigh | 0.042711 | 0.042711 | 0.042711 | 0.0 | 12.62 Comm | 0.0091932 | 0.0091932 | 0.0091932 | 0.0 | 2.72 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.08 Other | | 0.02345 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044869 -507.05362 -507.05362 -35.354223 -236.6616 -113.70881 244.30774 -507.05362 0 1044900 -507.05404 -507.05404 -1.9910264 1.9555394 6.9137218 -14.842341 -507.05404 0 1045000 -507.05408 -507.05408 -0.064859663 -0.24648736 0.78445023 -0.73254185 -507.05408 0 1045100 -507.05408 -507.05408 -0.0082999888 0.036389369 -0.05568414 -0.0056051952 -507.05408 0 1045200 -507.05408 -507.05408 -0.0025811033 -0.001660938 -0.003442729 -0.0026396429 -507.05408 0 1045300 -507.05408 -507.05408 8.672178e-07 1.152026e-06 1.1683795e-06 2.812479e-07 -507.05408 0 1045400 -507.05408 -507.05408 1.6782295e-08 1.263218e-08 2.5582835e-08 1.2131869e-08 -507.05408 0 1045500 -507.05408 -507.05408 -6.5583394e-10 2.2680124e-09 -2.2464223e-10 -4.010872e-09 -507.05408 0 1045503 -507.05408 -507.05408 -1.1187005e-12 -2.7254056e-10 1.3819309e-09 -1.1127464e-09 -507.05408 0 Loop time of 0.770499 on 1 procs for 634 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 = -507.053619402 -507.054082102 -507.054082102 Force two-norm initial, final = 0.298686 2.17804e-12 Force max component initial, final = 0.193218 1.09303e-12 Final line search alpha, max atom move = 1 1.09303e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66709 | 0.66709 | 0.66709 | 0.0 | 86.58 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.66 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.50 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.05515 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045503 -507.0301 -507.0301 -4.172118 -80.084312 -87.696495 155.26445 -507.0301 0 1045600 -507.03027 -507.03027 0.3034986 0.60963097 1.0937155 -0.79285066 -507.03027 0 1045700 -507.03027 -507.03027 -0.12174791 -0.11019088 0.206428 -0.46148085 -507.03027 0 1045800 -507.03027 -507.03027 0.049142358 -0.055392788 0.18533414 0.017485722 -507.03027 0 1045900 -507.03027 -507.03027 0.07350541 0.032368486 -0.023600479 0.21174822 -507.03027 0 1046000 -507.03027 -507.03027 0.00020849612 -0.00085653877 0.00047357492 0.0010084522 -507.03027 0 1046100 -507.03027 -507.03027 1.3820182e-05 3.8536192e-05 1.4425742e-05 -1.1501387e-05 -507.03027 0 1046200 -507.03027 -507.03027 1.5866926e-08 -1.7434992e-08 -1.5665456e-08 8.0701225e-08 -507.03027 0 1046205 -507.03027 -507.03027 2.0942641e-09 -2.0344509e-08 -1.570863e-08 4.2335931e-08 -507.03027 0 Loop time of 0.711509 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.030098763 -507.030266864 -507.030266864 Force two-norm initial, final = 0.164114 4.4533e-11 Force max component initial, final = 0.122809 3.34863e-11 Final line search alpha, max atom move = 1 3.34863e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62391 | 0.62391 | 0.62391 | 0.0 | 87.69 Neigh | 0.0047925 | 0.0047925 | 0.0047925 | 0.0 | 0.67 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 2.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.10 Other | | 0.06222 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 1046205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046205 -507.02442 -507.02442 7.4872217 19.780221 -48.828517 51.509961 -507.02442 0 1046300 -507.02443 -507.02443 -1.3175755 -2.9776465 -2.984742 2.0096619 -507.02443 0 1046400 -507.02443 -507.02443 -0.16220042 -1.0316577 -0.18060104 0.72565746 -507.02443 0 1046500 -507.02443 -507.02443 0.020546208 -0.32269893 0.15021398 0.23412357 -507.02443 0 1046600 -507.02443 -507.02443 -0.0011848533 0.0097317615 0.0034641545 -0.016750476 -507.02443 0 1046700 -507.02443 -507.02443 -0.00085704693 -0.0004368052 -0.00082747965 -0.0013068559 -507.02443 0 1046800 -507.02443 -507.02443 -1.6267985e-07 -2.0222714e-07 4.6966933e-09 -2.9050909e-07 -507.02443 0 1046900 -507.02443 -507.02443 -1.335871e-08 -6.2027863e-09 -1.5417218e-08 -1.8456125e-08 -507.02443 0 1046941 -507.02443 -507.02443 -3.0252742e-08 5.0178452e-09 -4.7035368e-08 -4.8740702e-08 -507.02443 0 Loop time of 0.786592 on 1 procs for 736 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 = -507.024419051 -507.024434419 -507.024434419 Force two-norm initial, final = 0.0603699 5.40896e-11 Force max component initial, final = 0.0407458 3.85554e-11 Final line search alpha, max atom move = 1 3.85554e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69401 | 0.69401 | 0.69401 | 0.0 | 88.23 Neigh | 0.0039852 | 0.0039852 | 0.0039852 | 0.0 | 0.51 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 2.66 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.06682 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046941 -507.03654 -507.03654 19.276731 122.87277 -5.3063996 -59.736178 -507.03654 0 1047000 -507.03658 -507.03658 1.4545434 0.39266278 3.0848458 0.88612152 -507.03658 0 1047100 -507.03659 -507.03659 1.3456329 2.3941505 0.98094308 0.66180503 -507.03659 0 1047200 -507.03659 -507.03659 -1.0967693 0.59220242 -2.1122414 -1.770269 -507.03659 0 1047300 -507.03659 -507.03659 0.92028362 1.2652331 0.75655342 0.73906437 -507.03659 0 1047400 -507.03659 -507.03659 0.013085334 -0.16756086 0.082770632 0.12404623 -507.03659 0 1047500 -507.03659 -507.03659 0.00012867136 -0.0025449764 0.0013064964 0.0016244942 -507.03659 0 1047529 -507.03659 -507.03659 -0.0025823478 -0.001193211 -0.0050018202 -0.0015520122 -507.03659 0 Loop time of 0.655655 on 1 procs for 588 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 = -507.036538476 -507.036586047 -507.036586047 Force two-norm initial, final = 0.112424 7.16969e-06 Force max component initial, final = 0.0971985 3.9567e-06 Final line search alpha, max atom move = 1 3.9567e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57566 | 0.57566 | 0.57566 | 0.0 | 87.80 Neigh | 0.0077713 | 0.0077713 | 0.0077713 | 0.0 | 1.19 Comm | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05413 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047529 -507.0684 -507.0684 16.377333 214.21955 27.781469 -192.86902 -507.0684 0 1047600 -507.06868 -507.06868 -1.0573078 -0.37296034 -0.94335577 -1.8556074 -507.06868 0 1047700 -507.06869 -507.06869 -3.8569645 -2.3256846 -5.6599548 -3.585254 -507.06869 0 1047800 -507.06869 -507.06869 -0.03465 -0.012880715 -0.056321285 -0.034748 -507.06869 0 1047900 -507.06869 -507.06869 5.8562924e-05 7.3434077e-05 4.5060938e-05 5.7193758e-05 -507.06869 0 1048000 -507.06869 -507.06869 -4.6277603e-08 -2.6764217e-08 1.6540895e-08 -1.2860949e-07 -507.06869 0 1048100 -507.06869 -507.06869 -5.9926149e-09 -2.0436348e-08 -1.3268792e-09 3.7853821e-09 -507.06869 0 1048195 -507.06869 -507.06869 7.4002749e-10 -1.5271779e-09 1.4916722e-09 2.2555882e-09 -507.06869 0 Loop time of 0.85808 on 1 procs for 666 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 = -507.068395577 -507.068686432 -507.068686432 Force two-norm initial, final = 0.240116 2.86614e-12 Force max component initial, final = 0.169454 1.78424e-12 Final line search alpha, max atom move = 1 1.78424e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72111 | 0.72111 | 0.72111 | 0.0 | 84.04 Neigh | 0.029035 | 0.029035 | 0.029035 | 0.0 | 3.38 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 2.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.08 Other | | 0.08688 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048195 -507.12117 -507.12117 31.763578 359.95083 55.341979 -320.00208 -507.12117 0 1048200 -507.12164 -507.12164 -149.81068 -192.52164 -103.86464 -153.04576 -507.12164 0 1048300 -507.12185 -507.12185 -8.8685956 1.8569538 5.5293323 -33.992073 -507.12185 0 1048400 -507.12187 -507.12187 -0.18909985 4.1747918 -5.2356632 0.49357179 -507.12187 0 1048500 -507.12187 -507.12187 0.29829581 -1.1055945 0.8512598 1.1492221 -507.12187 0 1048600 -507.12187 -507.12187 -2.0067854 -2.2032518 -0.90946474 -2.9076397 -507.12187 0 1048700 -507.12187 -507.12187 -0.00050737701 -0.0041001734 -0.006511093 0.0090891353 -507.12187 0 1048800 -507.12187 -507.12187 7.4010062e-06 9.5603004e-06 5.0410899e-06 7.6016282e-06 -507.12187 0 1048900 -507.12187 -507.12187 -2.9475303e-08 -8.3732472e-08 -7.2426849e-09 2.5492475e-09 -507.12187 0 1048931 -507.12187 -507.12187 5.5261853e-08 1.4976605e-07 3.6594809e-08 -2.0575301e-08 -507.12187 0 Loop time of 0.938488 on 1 procs for 736 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 = -507.121165528 -507.121868373 -507.121868373 Force two-norm initial, final = 0.398914 1.29685e-10 Force max component initial, final = 0.284704 1.18432e-10 Final line search alpha, max atom move = 1 1.18432e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78052 | 0.78052 | 0.78052 | 0.0 | 83.17 Neigh | 0.059008 | 0.059008 | 0.059008 | 0.0 | 6.29 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 3.47 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.0655 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 106 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 : 1048931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048931 -507.19406 -507.19406 46.515798 503.81535 78.86661 -443.13457 -507.19406 0 1049000 -507.19532 -507.19532 1.2909799 -27.311167 30.3326 0.85150689 -507.19532 0 1049100 -507.19532 -507.19532 0.078278579 -0.023950558 0.092794756 0.16599154 -507.19532 0 1049200 -507.19532 -507.19532 0.17519327 0.14309809 0.25087153 0.13161019 -507.19532 0 1049300 -507.19532 -507.19532 -0.082964357 -0.13810838 -0.066399739 -0.044384955 -507.19532 0 1049400 -507.19532 -507.19532 -0.026113605 -0.020695645 -0.034011533 -0.023633636 -507.19532 0 1049500 -507.19532 -507.19532 -2.6065005e-06 -1.6284767e-05 4.1123619e-06 4.3529042e-06 -507.19532 0 1049600 -507.19532 -507.19532 -1.154885e-06 -1.3846787e-06 -1.0493382e-06 -1.0306382e-06 -507.19532 0 1049700 -507.19532 -507.19532 -5.6018836e-09 8.6113754e-09 5.8677848e-09 -3.1284811e-08 -507.19532 0 1049740 -507.19532 -507.19532 -1.2825581e-10 -1.0219938e-09 1.537972e-09 -9.0074566e-10 -507.19532 0 Loop time of 0.995964 on 1 procs for 809 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 = -507.194063625 -507.195323397 -507.195323397 Force two-norm initial, final = 0.553971 2.18357e-12 Force max component initial, final = 0.39844 1.2162e-12 Final line search alpha, max atom move = 1 1.2162e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 87.42 Neigh | 0.029701 | 0.029701 | 0.029701 | 0.0 | 2.98 Comm | 0.023872 | 0.023872 | 0.023872 | 0.0 | 2.40 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.07072 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049740 -507.28509 -507.28509 38.009303 598.83901 88.603831 -573.41493 -507.28509 0 1049800 -507.28705 -507.28705 19.880243 21.536824 22.659488 15.444418 -507.28705 0 1049900 -507.2871 -507.2871 -0.023635967 1.3728055 1.3859533 -2.8296666 -507.2871 0 1050000 -507.2871 -507.2871 0.60897909 -0.53316546 2.2094123 0.15069038 -507.2871 0 1050100 -507.2871 -507.2871 3.4686712 1.648355 3.3441099 5.4135486 -507.2871 0 1050200 -507.2871 -507.2871 -0.22293909 0.30137424 -0.28746208 -0.68272942 -507.2871 0 1050300 -507.2871 -507.2871 -0.0022997427 -2.4780649e-05 -0.0022616111 -0.0046128362 -507.2871 0 1050321 -507.2871 -507.2871 0.0080782951 0.0040021339 0.0099149602 0.010317791 -507.2871 0 Loop time of 0.554629 on 1 procs for 581 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 = -507.285092758 -507.287098645 -507.287098645 Force two-norm initial, final = 0.684527 1.17671e-05 Force max component initial, final = 0.473511 8.15899e-06 Final line search alpha, max atom move = 1 8.15899e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46617 | 0.46617 | 0.46617 | 0.0 | 84.05 Neigh | 0.028295 | 0.028295 | 0.028295 | 0.0 | 5.10 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04317 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050321 -507.39195 -507.39195 -7.0608637 627.70889 80.699096 -729.59058 -507.39195 0 1050400 -507.39487 -507.39487 70.02167 60.260905 90.431813 59.372292 -507.39487 0 1050500 -507.39499 -507.39499 -8.3181614 3.2978493 -12.460124 -15.79221 -507.39499 0 1050600 -507.39499 -507.39499 -2.7767922 -1.4651618 -4.5958157 -2.2693992 -507.39499 0 1050700 -507.39499 -507.39499 -0.37473471 -0.087336411 -1.431599 0.39473126 -507.39499 0 1050800 -507.39499 -507.39499 0.66050097 1.4749839 0.63494872 -0.12842967 -507.39499 0 1050900 -507.39499 -507.39499 -0.176943 -0.29588728 -0.16667632 -0.068265396 -507.39499 0 1051000 -507.39499 -507.39499 0.17641344 0.13064833 0.31434305 0.084248923 -507.39499 0 1051100 -507.39499 -507.39499 0.00014487461 0.0012884824 0.0014640069 -0.0023178655 -507.39499 0 1051200 -507.39499 -507.39499 9.9020204e-07 -2.687607e-06 5.4132212e-06 2.4499195e-07 -507.39499 0 1051300 -507.39499 -507.39499 8.5068519e-08 6.3067676e-08 1.0365759e-07 8.8480293e-08 -507.39499 0 1051400 -507.39499 -507.39499 1.6071804e-11 7.4855404e-10 -7.4253527e-10 4.2196639e-11 -507.39499 0 Loop time of 1.10618 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.39195044 -507.394993347 -507.394993347 Force two-norm initial, final = 0.795866 1.72229e-12 Force max component initial, final = 0.576783 5.91517e-13 Final line search alpha, max atom move = 1 5.91517e-13 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92877 | 0.92877 | 0.92877 | 0.0 | 83.96 Neigh | 0.054396 | 0.054396 | 0.054396 | 0.0 | 4.92 Comm | 0.032559 | 0.032559 | 0.032559 | 0.0 | 2.94 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.09 Other | | 0.08924 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051400 -507.513 -507.513 -94.234757 588.52028 71.019806 -942.24435 -507.513 0 1051500 -507.51753 -507.51753 -28.543086 -78.174568 -10.573952 3.1192622 -507.51753 0 1051600 -507.51755 -507.51755 2.352372 0.11487195 5.4964827 1.4457612 -507.51755 0 1051700 -507.51756 -507.51756 -0.2207365 -0.17607103 -0.20579199 -0.28034648 -507.51756 0 1051800 -507.51756 -507.51756 0.0039852498 0.0036365522 0.0020506927 0.0062685047 -507.51756 0 1051900 -507.51756 -507.51756 3.7422515e-07 -4.7205223e-06 4.8476579e-06 9.9553987e-07 -507.51756 0 1052000 -507.51756 -507.51756 -1.6003087e-07 -2.0658104e-07 -3.4250814e-07 6.8996577e-08 -507.51756 0 1052054 -507.51756 -507.51756 -1.0520121e-08 -1.6479538e-08 -6.4225002e-09 -8.6583262e-09 -507.51756 0 Loop time of 0.682593 on 1 procs for 654 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 = -507.512997944 -507.517556524 -507.517556524 Force two-norm initial, final = 0.919692 1.59611e-11 Force max component initial, final = 0.744711 1.3018e-11 Final line search alpha, max atom move = 1 1.3018e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56262 | 0.56262 | 0.56262 | 0.0 | 82.42 Neigh | 0.044643 | 0.044643 | 0.044643 | 0.0 | 6.54 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 3.00 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.05413 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 99 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 : 1052054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052054 -507.64825 -507.64825 -215.1268 479.89302 58.005747 -1183.2792 -507.64825 0 1052100 -507.65427 -507.65427 -63.242138 -88.659939 -105.43885 4.3723802 -507.65427 0 1052200 -507.65459 -507.65459 25.43318 39.637176 39.822852 -3.1604892 -507.65459 0 1052300 -507.65463 -507.65463 9.7030974 13.429125 14.012202 1.6679654 -507.65463 0 1052400 -507.65464 -507.65464 -0.54631145 1.1704375 1.9622096 -4.7715814 -507.65464 0 1052500 -507.65464 -507.65464 0.011886907 -0.84966113 -0.30235715 1.187679 -507.65464 0 1052600 -507.65464 -507.65464 0.1232996 0.025515467 -0.21860885 0.56299219 -507.65464 0 1052700 -507.65464 -507.65464 0.96618257 0.63701434 0.79765367 1.4638797 -507.65464 0 1052800 -507.65464 -507.65464 -0.085253151 -0.20040043 -0.043987431 -0.011371595 -507.65464 0 1052900 -507.65464 -507.65464 -0.00071874787 0.017912227 0.043561461 -0.063629931 -507.65464 0 1053000 -507.65464 -507.65464 0.00047978749 0.0011131613 -0.0048651375 0.0051913387 -507.65464 0 1053100 -507.65464 -507.65464 -0.00020375918 0.00012002538 -0.00034573601 -0.00038556691 -507.65464 0 1053200 -507.65464 -507.65464 -1.9535106e-09 -1.9239427e-08 3.7073224e-08 -2.3694329e-08 -507.65464 0 1053300 -507.65464 -507.65464 -2.0614249e-09 1.0270739e-09 -7.2546191e-09 4.3270551e-11 -507.65464 0 1053349 -507.65464 -507.65464 3.5528799e-09 5.3099958e-09 1.1020943e-09 4.2465496e-09 -507.65464 0 Loop time of 1.5015 on 1 procs for 1295 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 = -507.648247759 -507.654642755 -507.654642755 Force two-norm initial, final = 1.05695 5.82305e-12 Force max component initial, final = 0.934905 4.193e-12 Final line search alpha, max atom move = 1 4.193e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 77.62 Neigh | 0.1721 | 0.1721 | 0.1721 | 0.0 | 11.46 Comm | 0.048016 | 0.048016 | 0.048016 | 0.0 | 3.20 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.09 Other | | 0.1143 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 360 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053349 -507.79751 -507.79751 -282.96379 372.34306 60.714746 -1281.9492 -507.79751 0 1053400 -507.8038 -507.8038 -60.091958 -84.885215 -127.61202 32.221359 -507.8038 0 1053500 -507.80406 -507.80406 -10.019444 -24.016264 -20.745132 14.703064 -507.80406 0 1053600 -507.80408 -507.80408 12.718651 13.660698 14.197361 10.297895 -507.80408 0 1053700 -507.80408 -507.80408 0.26791818 0.2757606 0.086217613 0.44177633 -507.80408 0 1053800 -507.80408 -507.80408 -0.23648206 0.67141349 -0.92776555 -0.45309412 -507.80408 0 1053900 -507.80408 -507.80408 -0.092924023 -0.27255244 -0.070224274 0.064004648 -507.80408 0 1054000 -507.80408 -507.80408 -0.095515896 -0.043271893 -0.071582885 -0.17169291 -507.80408 0 1054100 -507.80408 -507.80408 0.0069194735 0.015946762 0.0088289694 -0.0040173111 -507.80408 0 1054200 -507.80408 -507.80408 4.7967742e-06 -1.5842135e-05 1.2508318e-05 1.7724139e-05 -507.80408 0 1054300 -507.80408 -507.80408 -9.1177183e-08 -6.2908151e-07 1.0814672e-07 2.4740325e-07 -507.80408 0 1054400 -507.80408 -507.80408 1.9932443e-08 9.3729738e-09 -2.4156035e-08 7.458039e-08 -507.80408 0 1054459 -507.80408 -507.80408 -1.5455267e-09 -6.5951353e-10 -2.2835592e-09 -1.6935072e-09 -507.80408 0 Loop time of 1.20786 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.797509262 -507.804079283 -507.804079283 Force two-norm initial, final = 1.10529 3.22829e-12 Force max component initial, final = 1.01245 1.80292e-12 Final line search alpha, max atom move = 1 1.80292e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95315 | 0.95315 | 0.95315 | 0.0 | 78.91 Neigh | 0.12348 | 0.12348 | 0.12348 | 0.0 | 10.22 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 3.18 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.09 Other | | 0.09158 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 262 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054459 -507.95048 -507.95048 -223.81028 336.76451 123.32612 -1131.5215 -507.95048 0 1054500 -507.95488 -507.95488 -183.27917 -308.76242 -87.229482 -153.84562 -507.95488 0 1054600 -507.95504 -507.95504 -0.03495758 -0.9905306 0.089763484 0.79589437 -507.95504 0 1054700 -507.95504 -507.95504 -0.10826451 -0.13294552 -0.077549983 -0.11429801 -507.95504 0 1054800 -507.95504 -507.95504 -0.00044674174 -0.00071990931 -0.0005800652 -4.025071e-05 -507.95504 0 1054900 -507.95504 -507.95504 9.5456146e-08 4.8499982e-07 3.8716906e-07 -5.8580044e-07 -507.95504 0 1055000 -507.95504 -507.95504 -2.0098086e-09 6.4411597e-09 6.9226741e-09 -1.939326e-08 -507.95504 0 1055046 -507.95504 -507.95504 -2.3008403e-09 -3.9338809e-09 -2.1130568e-09 -8.555831e-10 -507.95504 0 Loop time of 0.607789 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.950482099 -507.95504378 -507.95504378 Force two-norm initial, final = 0.979905 3.81094e-12 Force max component initial, final = 0.893321 3.10451e-12 Final line search alpha, max atom move = 1 3.10451e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51142 | 0.51142 | 0.51142 | 0.0 | 84.14 Neigh | 0.028708 | 0.028708 | 0.028708 | 0.0 | 4.72 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 2.93 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.04916 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055046 -508.09365 -508.09365 -250.17897 171.12406 151.21357 -1072.8745 -508.09365 0 1055100 -508.0973 -508.0973 4.8148439 42.566299 96.388918 -124.51068 -508.0973 0 1055200 -508.09745 -508.09745 -1.2684309 -1.04435 -1.4722587 -1.2886839 -508.09745 0 1055300 -508.09745 -508.09745 -0.033382222 0.24667575 -0.3118916 -0.034930823 -508.09745 0 1055400 -508.09745 -508.09745 9.9100229e-05 0.0031620041 0.0030223792 -0.0058870827 -508.09745 0 1055500 -508.09745 -508.09745 -2.2228864e-06 -9.2331867e-05 -7.8695188e-06 9.3532726e-05 -508.09745 0 1055600 -508.09745 -508.09745 1.6262163e-08 -2.8014397e-08 -7.5832489e-10 7.7559211e-08 -508.09745 0 1055686 -508.09745 -508.09745 -1.0635492e-09 -9.1259886e-11 -5.7056365e-10 -2.528824e-09 -508.09745 0 Loop time of 0.69999 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.093651963 -508.097445696 -508.097445696 Force two-norm initial, final = 0.904677 4.05817e-12 Force max component initial, final = 0.846823 1.99632e-12 Final line search alpha, max atom move = 1 1.99632e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57123 | 0.57123 | 0.57123 | 0.0 | 81.61 Neigh | 0.052408 | 0.052408 | 0.052408 | 0.0 | 7.49 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 2.99 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.0546 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055686 -508.22239 -508.22239 -305.21686 -78.195484 198.31741 -1035.7725 -508.22239 0 1055700 -508.22504 -508.22504 -221.78106 -443.17988 -153.7402 -68.423111 -508.22504 0 1055800 -508.22557 -508.22557 5.1172572 -0.83330935 14.957105 1.227976 -508.22557 0 1055900 -508.22558 -508.22558 -1.0519176 1.8502907 -0.17720177 -4.8288418 -508.22558 0 1056000 -508.22558 -508.22558 0.87898793 0.63534171 0.23724926 1.7643728 -508.22558 0 1056100 -508.22558 -508.22558 0.021030276 0.0043008943 0.033758879 0.025031054 -508.22558 0 1056200 -508.22558 -508.22558 0.00058179097 0.00094351831 0.00089543389 -9.3579291e-05 -508.22558 0 1056300 -508.22558 -508.22558 9.505541e-05 9.8535074e-05 6.9460299e-05 0.00011717086 -508.22558 0 1056400 -508.22558 -508.22558 -2.5142848e-05 -3.2622319e-05 -1.7461672e-05 -2.5344553e-05 -508.22558 0 1056500 -508.22558 -508.22558 2.5602522e-07 -7.818407e-10 3.9725916e-07 3.7159832e-07 -508.22558 0 1056584 -508.22558 -508.22558 8.8732977e-09 9.2526409e-09 6.1956306e-09 1.1171622e-08 -508.22558 0 Loop time of 0.91488 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.222391668 -508.22557838 -508.22557838 Force two-norm initial, final = 0.868198 1.40122e-11 Force max component initial, final = 0.817366 8.81703e-12 Final line search alpha, max atom move = 1 8.81703e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78386 | 0.78386 | 0.78386 | 0.0 | 85.68 Neigh | 0.031753 | 0.031753 | 0.031753 | 0.0 | 3.47 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.09 Other | | 0.07248 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056584 -508.33086 -508.33086 -309.52147 -334.92816 290.36551 -884.00175 -508.33086 0 1056600 -508.33271 -508.33271 7.4146892 79.247125 -13.913414 -43.089643 -508.33271 0 1056700 -508.33297 -508.33297 -10.496068 -11.263112 -18.528688 -1.6964036 -508.33297 0 1056800 -508.33297 -508.33297 -0.37139611 -3.9566554 2.0118136 0.83065342 -508.33297 0 1056900 -508.33298 -508.33298 1.3648038 0.95812526 2.0789657 1.0573205 -508.33298 0 1057000 -508.33298 -508.33298 0.066173227 -0.052892639 0.023576497 0.22783582 -508.33298 0 1057100 -508.33298 -508.33298 -0.0035440095 -0.00014982337 -0.0061216451 -0.0043605601 -508.33298 0 1057200 -508.33298 -508.33298 -0.00037058037 -0.00035110461 -0.00043542989 -0.00032520661 -508.33298 0 1057300 -508.33298 -508.33298 1.7468897e-08 -1.3071734e-07 8.2320387e-08 1.0080364e-07 -508.33298 0 1057400 -508.33298 -508.33298 -8.1217628e-09 5.2540057e-09 -4.8843355e-09 -2.4734959e-08 -508.33298 0 1057457 -508.33298 -508.33298 4.765369e-09 9.4571514e-09 -2.2730041e-09 7.1119597e-09 -508.33298 0 Loop time of 0.894107 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.330858412 -508.33297602 -508.33297602 Force two-norm initial, final = 0.803337 1.0058e-11 Force max component initial, final = 0.697451 7.4608e-12 Final line search alpha, max atom move = 1 7.4608e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77273 | 0.77273 | 0.77273 | 0.0 | 86.42 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 2.60 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 2.77 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Other | | 0.07235 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057457 -508.41232 -508.41232 -263.86837 -526.29239 374.20878 -639.5215 -508.41232 0 1057500 -508.41339 -508.41339 10.507033 1.2371252 25.993275 4.2906993 -508.41339 0 1057600 -508.41342 -508.41342 0.75756688 0.9243046 0.93556207 0.41283397 -508.41342 0 1057700 -508.41342 -508.41342 -1.3456967 -2.0633972 -2.4240845 0.45039163 -508.41342 0 1057800 -508.41342 -508.41342 0.12482495 0.072588772 0.32988854 -0.028002463 -508.41342 0 1057900 -508.41342 -508.41342 0.0040073129 0.00051340956 0.0075725824 0.0039359469 -508.41342 0 1058000 -508.41342 -508.41342 2.7803588e-05 -0.00015510583 -0.00014728741 0.000385804 -508.41342 0 1058100 -508.41342 -508.41342 1.6903609e-06 -6.2073556e-07 -1.7270349e-06 7.418853e-06 -508.41342 0 1058200 -508.41342 -508.41342 9.1971981e-08 8.151035e-08 1.3173384e-07 6.2671751e-08 -508.41342 0 1058300 -508.41342 -508.41342 5.0324058e-09 7.7892216e-09 4.4862273e-09 2.8217685e-09 -508.41342 0 1058319 -508.41342 -508.41342 -1.3782638e-10 -5.206787e-10 -6.3498612e-10 7.4218568e-10 -508.41342 0 Loop time of 0.882416 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.412323888 -508.413418846 -508.413418846 Force two-norm initial, final = 0.728703 2.20364e-12 Force max component initial, final = 0.504467 6.29358e-13 Final line search alpha, max atom move = 1 6.29358e-13 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74985 | 0.74985 | 0.74985 | 0.0 | 84.98 Neigh | 0.036391 | 0.036391 | 0.036391 | 0.0 | 4.12 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 2.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07008 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058319 -508.46195 -508.46195 -157.21284 -596.17142 443.05789 -318.52497 -508.46195 0 1058400 -508.4623 -508.4623 4.4792931 2.8089172 11.528296 -0.89933365 -508.4623 0 1058500 -508.4623 -508.4623 -3.7545614 -8.2671184 0.8976367 -3.8942024 -508.4623 0 1058600 -508.4623 -508.4623 -0.6543578 -0.71616624 -2.0359062 0.78899904 -508.4623 0 1058700 -508.4623 -508.4623 -0.072975682 -0.20868891 -0.26830344 0.2580653 -508.4623 0 1058800 -508.4623 -508.4623 -0.004849285 0.0063869887 0.010209871 -0.031144715 -508.4623 0 1058900 -508.4623 -508.4623 -0.026501556 -0.02350718 -0.044787603 -0.011209886 -508.4623 0 1059000 -508.4623 -508.4623 0.00011105243 5.9829412e-05 -0.00028905608 0.00056238397 -508.4623 0 1059100 -508.4623 -508.4623 1.0101572e-07 1.0106777e-06 7.8353478e-07 -1.4911653e-06 -508.4623 0 1059200 -508.4623 -508.4623 4.2977859e-09 1.5904729e-08 -9.2724184e-09 6.2610474e-09 -508.4623 0 1059212 -508.4623 -508.4623 1.3037014e-09 8.6198842e-10 9.5954593e-10 2.0895697e-09 -508.4623 0 Loop time of 0.909256 on 1 procs for 893 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 = -508.461945568 -508.462301479 -508.462301479 Force two-norm initial, final = 0.64037 3.15679e-12 Force max component initial, final = 0.4702 1.64805e-12 Final line search alpha, max atom move = 1 1.64805e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79499 | 0.79499 | 0.79499 | 0.0 | 87.43 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 1.45 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 2.76 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.07495 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059212 -508.47782 -508.47782 -13.517145 -551.01719 497.00455 13.461201 -508.47782 0 1059300 -508.47796 -508.47796 1.9746246 -0.36523828 2.338723 3.9503891 -508.47796 0 1059400 -508.47796 -508.47796 0.12078239 -0.24781281 -0.73761797 1.3477779 -508.47796 0 1059500 -508.47796 -508.47796 -0.31264208 -0.91708645 0.14650011 -0.16733991 -508.47796 0 1059600 -508.47796 -508.47796 -0.056424997 -0.04526221 -0.034811575 -0.089201205 -508.47796 0 1059700 -508.47796 -508.47796 0.014025462 -0.033280453 0.023495826 0.051861012 -508.47796 0 1059800 -508.47796 -508.47796 -0.00032639429 -0.0001964742 0.0014632895 -0.0022459982 -508.47796 0 1059900 -508.47796 -508.47796 1.73395e-06 -1.264598e-05 -2.8806973e-07 1.81359e-05 -508.47796 0 1060000 -508.47796 -508.47796 -8.012903e-09 -1.5032748e-09 -4.3270023e-09 -1.8208432e-08 -508.47796 0 1060065 -508.47796 -508.47796 -2.059499e-09 -2.0265889e-08 4.2318537e-09 9.8555385e-09 -508.47796 0 Loop time of 0.861098 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.477819116 -508.477962359 -508.477962359 Force two-norm initial, final = 0.585779 1.85679e-11 Force max component initial, final = 0.434549 1.59866e-11 Final line search alpha, max atom move = 1 1.59866e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76008 | 0.76008 | 0.76008 | 0.0 | 88.27 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.50 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.71 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.10 Other | | 0.07239 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060065 -508.46142 -508.46142 102.92557 -480.25092 532.01048 257.01714 -508.46142 0 1060100 -508.4617 -508.4617 0.64219338 -6.0175968 -2.1359984 10.080175 -508.4617 0 1060200 -508.46171 -508.46171 -4.6531569 -1.5363844 -6.6102161 -5.81287 -508.46171 0 1060300 -508.46172 -508.46172 0.33091956 -0.44930348 0.11789334 1.3241688 -508.46172 0 1060400 -508.46172 -508.46172 0.17592955 -0.27854375 0.45652411 0.34980829 -508.46172 0 1060500 -508.46172 -508.46172 0.0051061662 0.0058000296 0.015161806 -0.0056433366 -508.46172 0 1060600 -508.46172 -508.46172 2.130295e-06 -1.0280403e-05 8.013539e-06 8.6577486e-06 -508.46172 0 1060700 -508.46172 -508.46172 -1.2281718e-07 -2.294439e-07 -3.7675926e-07 2.3775164e-07 -508.46172 0 1060751 -508.46172 -508.46172 2.1289304e-08 2.1330923e-08 2.8862317e-08 1.3674672e-08 -508.46172 0 Loop time of 0.674838 on 1 procs for 686 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 = -508.461421672 -508.461715698 -508.461715698 Force two-norm initial, final = 0.603417 3.99361e-11 Force max component initial, final = 0.419556 2.27571e-11 Final line search alpha, max atom move = 1 2.27571e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5836 | 0.5836 | 0.5836 | 0.0 | 86.48 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.65 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 2.76 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.05392 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060751 -508.41577 -508.41577 155.67262 -444.84514 548.14446 363.71854 -508.41577 0 1060800 -508.41616 -508.41616 -31.609799 -14.260634 -53.771635 -26.797127 -508.41616 0 1060900 -508.41617 -508.41617 -0.32257631 -0.66945271 -1.0776036 0.77932736 -508.41617 0 1061000 -508.41617 -508.41617 -1.4985721 -2.3835846 -1.0991536 -1.0129781 -508.41617 0 1061100 -508.41617 -508.41617 -0.69705285 -0.70355329 -0.37400978 -1.0135955 -508.41617 0 1061200 -508.41617 -508.41617 0.00010479198 8.9909273e-05 0.00018468762 3.9779047e-05 -508.41617 0 1061278 -508.41617 -508.41617 3.0888615e-06 -8.3575137e-06 1.2051634e-05 5.5724643e-06 -508.41617 0 Loop time of 0.538386 on 1 procs for 527 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 = -508.415773764 -508.416167646 -508.416167646 Force two-norm initial, final = 0.630339 2.03556e-08 Force max component initial, final = 0.432304 9.50325e-09 Final line search alpha, max atom move = 1 9.50325e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46503 | 0.46503 | 0.46503 | 0.0 | 86.38 Neigh | 0.013915 | 0.013915 | 0.013915 | 0.0 | 2.58 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 2.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.04384 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061278 -508.3448 -508.3448 172.58608 -422.98211 542.68881 398.05155 -508.3448 0 1061300 -508.34517 -508.34517 -5.6346302 4.3993381 -15.017609 -6.2856194 -508.34517 0 1061400 -508.34521 -508.34521 -1.9193115 -1.3216546 -1.8893406 -2.5469394 -508.34521 0 1061500 -508.34521 -508.34521 -1.3433523 -2.512934 -1.5255488 0.0084259953 -508.34521 0 1061600 -508.34521 -508.34521 0.29574305 -0.30549813 -0.20252806 1.3952553 -508.34521 0 1061700 -508.34521 -508.34521 0.038433416 0.056703101 0.045706223 0.012890923 -508.34521 0 1061800 -508.34521 -508.34521 5.7656934e-05 -0.00079486057 0.0010299074 -6.2075986e-05 -508.34521 0 1061900 -508.34521 -508.34521 -6.9819816e-08 -3.2654904e-08 -8.7721049e-08 -8.9083495e-08 -508.34521 0 1061985 -508.34521 -508.34521 -1.3835505e-08 -1.9594552e-10 -2.1713219e-08 -1.9597352e-08 -508.34521 0 Loop time of 0.731375 on 1 procs for 707 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 = -508.344800655 -508.34521199 -508.34521199 Force two-norm initial, final = 0.630985 2.47237e-11 Force max component initial, final = 0.428039 1.71237e-11 Final line search alpha, max atom move = 1 1.71237e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62666 | 0.62666 | 0.62666 | 0.0 | 85.68 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 1.88 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 2.70 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.07035 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061985 -508.25641 -508.25641 228.73809 -316.48511 510.51116 492.1882 -508.25641 0 1062000 -508.25695 -508.25695 -48.921199 -91.505914 -16.781436 -38.476247 -508.25695 0 1062100 -508.25704 -508.25704 -0.21402781 1.6551859 2.7418305 -5.0390999 -508.25704 0 1062200 -508.25704 -508.25704 0.67767531 2.5269209 0.6864352 -1.1803302 -508.25704 0 1062300 -508.25704 -508.25704 0.4030639 0.59965672 1.1229711 -0.51343612 -508.25704 0 1062400 -508.25704 -508.25704 -0.0028862426 -0.001463374 -0.0086366329 0.001441279 -508.25704 0 1062500 -508.25704 -508.25704 -0.00025180177 -0.00021485399 -0.00010575016 -0.00043480117 -508.25704 0 1062545 -508.25704 -508.25704 -1.2966127e-06 -2.1648386e-06 -1.469755e-06 -2.5524464e-07 -508.25704 0 Loop time of 0.682271 on 1 procs for 560 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 = -508.256405127 -508.257042289 -508.257042289 Force two-norm initial, final = 0.62004 2.18777e-09 Force max component initial, final = 0.402699 1.70824e-09 Final line search alpha, max atom move = 1 1.70824e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58386 | 0.58386 | 0.58386 | 0.0 | 85.58 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 4.45 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.58 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.04976 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062545 -508.16577 -508.16577 354.54543 -65.761895 447.9675 681.43069 -508.16577 0 1062600 -508.16718 -508.16718 -28.702001 -31.917654 -29.343889 -24.84446 -508.16718 0 1062700 -508.16721 -508.16721 -1.6613207 0.64610974 -0.64293062 -4.9871411 -508.16721 0 1062800 -508.16721 -508.16721 -0.16104848 -0.18972745 -0.13388689 -0.15953111 -508.16721 0 1062900 -508.16721 -508.16721 0.020087783 0.02878794 0.027593914 0.0038814962 -508.16721 0 1063000 -508.16721 -508.16721 5.0486415e-07 3.4944114e-06 3.3472483e-06 -5.3270673e-06 -508.16721 0 1063100 -508.16721 -508.16721 -1.5320969e-08 -1.0062332e-08 -1.1448103e-08 -2.4452471e-08 -508.16721 0 1063175 -508.16721 -508.16721 8.4958023e-09 1.5651126e-08 9.8020407e-10 8.8560771e-09 -508.16721 0 Loop time of 1.00811 on 1 procs for 630 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 = -508.165768172 -508.167213398 -508.167213398 Force two-norm initial, final = 0.663307 1.43692e-11 Force max component initial, final = 0.5376 1.23515e-11 Final line search alpha, max atom move = 1 1.23515e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87061 | 0.87061 | 0.87061 | 0.0 | 86.36 Neigh | 0.038729 | 0.038729 | 0.038729 | 0.0 | 3.84 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 3.59 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.06177 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063175 -508.09028 -508.09028 367.57509 72.076241 354.72461 675.92441 -508.09028 0 1063200 -508.09172 -508.09172 15.099072 30.404015 44.179928 -29.286728 -508.09172 0 1063300 -508.09186 -508.09186 -0.45266397 -0.69894794 -1.3383045 0.67926049 -508.09186 0 1063400 -508.09186 -508.09186 0.38296743 0.87074332 0.050485833 0.22767314 -508.09186 0 1063500 -508.09186 -508.09186 0.23038408 0.53365392 -0.043088862 0.20058718 -508.09186 0 1063600 -508.09186 -508.09186 -0.024302547 -0.21243704 0.21364486 -0.07411546 -508.09186 0 1063700 -508.09186 -508.09186 0.008418691 0.035994511 -0.017359773 0.0066213349 -508.09186 0 1063800 -508.09186 -508.09186 1.3348643e-05 0.0025094917 -0.0013425652 -0.0011268806 -508.09186 0 1063900 -508.09186 -508.09186 -0.00032663951 -0.00029545134 -0.00026369631 -0.0004207709 -508.09186 0 1063925 -508.09186 -508.09186 -9.8889399e-05 -0.0025102264 0.0037746588 -0.0015611005 -508.09186 0 Loop time of 0.970432 on 1 procs for 750 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.090283944 -508.09186028 -508.09186028 Force two-norm initial, final = 0.625786 3.80111e-06 Force max component initial, final = 0.53339 2.97935e-06 Final line search alpha, max atom move = 1 2.97935e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84261 | 0.84261 | 0.84261 | 0.0 | 86.83 Neigh | 0.024751 | 0.024751 | 0.024751 | 0.0 | 2.55 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.07695 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063925 -508.03525 -508.03525 225.7039 -10.577066 238.20507 449.4837 -508.03525 0 1064000 -508.03599 -508.03599 -0.28563672 -1.4863458 -0.29912625 0.92856187 -508.03599 0 1064100 -508.03599 -508.03599 0.75059084 0.60341266 0.39084456 1.2575153 -508.03599 0 1064200 -508.03599 -508.03599 0.25872656 0.44354856 0.55925415 -0.22662302 -508.03599 0 1064300 -508.03599 -508.03599 -0.45307122 -1.2951803 -0.47677411 0.41274075 -508.03599 0 1064400 -508.03599 -508.03599 -0.0011859014 0.0060300612 0.0037876928 -0.013375458 -508.03599 0 1064500 -508.03599 -508.03599 5.3459479e-05 -0.0011362351 -0.00050474814 0.0018013617 -508.03599 0 1064600 -508.03599 -508.03599 5.8152114e-06 -5.7028318e-06 0.00017691743 -0.00015376896 -508.03599 0 1064700 -508.03599 -508.03599 -1.5229315e-07 4.383078e-08 2.5019657e-07 -7.5090681e-07 -508.03599 0 1064793 -508.03599 -508.03599 1.5017168e-08 2.2343301e-08 1.6336887e-08 6.3713159e-09 -508.03599 0 Loop time of 1.1497 on 1 procs for 868 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 = -508.035250916 -508.035992518 -508.035992518 Force two-norm initial, final = 0.415757 2.32409e-11 Force max component initial, final = 0.354798 1.764e-11 Final line search alpha, max atom move = 1 1.764e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98362 | 0.98362 | 0.98362 | 0.0 | 85.55 Neigh | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.36 Comm | 0.045265 | 0.045265 | 0.045265 | 0.0 | 3.94 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.08 Other | | 0.09249 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 47 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 : 1064793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064793 -507.99915 -507.99915 75.871485 -92.216177 116.65783 203.1728 -507.99915 0 1064800 -507.99925 -507.99925 -4.8207086 5.5501779 -13.334532 -6.6777714 -507.99925 0 1064900 -507.99931 -507.99931 -0.48813103 -0.55063235 0.96378057 -1.8775413 -507.99931 0 1065000 -507.99931 -507.99931 0.39447746 0.19887762 1.582661 -0.59810622 -507.99931 0 1065100 -507.99931 -507.99931 0.74102326 0.62951464 -0.86081028 2.4543654 -507.99931 0 1065200 -507.99931 -507.99931 0.43433894 0.3562737 0.46187944 0.48486369 -507.99931 0 1065300 -507.99931 -507.99931 -0.0072979801 -0.0076893484 -0.0066939735 -0.0075106185 -507.99931 0 1065400 -507.99931 -507.99931 -0.00029663256 -0.00032883483 -0.00038097499 -0.00018008786 -507.99931 0 1065500 -507.99931 -507.99931 1.6304554e-07 4.1033308e-07 3.9272156e-07 -3.1391803e-07 -507.99931 0 1065600 -507.99931 -507.99931 3.6536427e-08 8.9076149e-08 1.1957748e-08 8.5753849e-09 -507.99931 0 1065663 -507.99931 -507.99931 -2.5017969e-09 4.2589619e-09 1.07076e-09 -1.2835113e-08 -507.99931 0 Loop time of 1.21919 on 1 procs for 870 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 = -507.999148046 -507.999312113 -507.999312113 Force two-norm initial, final = 0.204593 1.16308e-11 Force max component initial, final = 0.160403 1.01331e-11 Final line search alpha, max atom move = 1 1.01331e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 86.65 Neigh | 0.007529 | 0.007529 | 0.007529 | 0.0 | 0.62 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 4.17 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.08 Other | | 0.1031 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065663 -507.98151 -507.98151 -29.980572 -75.278699 -2.4641945 -12.198823 -507.98151 0 1065700 -507.98153 -507.98153 1.3241054 3.9120736 5.3206821 -5.2604396 -507.98153 0 1065800 -507.98153 -507.98153 0.16721367 0.19832336 -0.27546849 0.57878615 -507.98153 0 1065900 -507.98153 -507.98153 -0.17926699 -0.24170572 -0.11351605 -0.18257919 -507.98153 0 1066000 -507.98153 -507.98153 0.026075601 0.033155591 0.0035297709 0.041541443 -507.98153 0 1066100 -507.98153 -507.98153 4.1661126e-05 0.0020195933 -0.0021486931 0.00025408312 -507.98153 0 1066200 -507.98153 -507.98153 -7.8932365e-08 2.6330567e-06 -3.0352268e-07 -2.5663311e-06 -507.98153 0 1066300 -507.98153 -507.98153 -8.5895886e-10 1.4379245e-08 1.3979516e-08 -3.0935637e-08 -507.98153 0 1066400 -507.98153 -507.98153 -4.5734451e-09 -1.3876374e-08 2.2698857e-09 -2.1138474e-09 -507.98153 0 1066463 -507.98153 -507.98153 3.1397218e-09 4.2790112e-09 8.1470614e-09 -3.0069071e-09 -507.98153 0 Loop time of 1.06138 on 1 procs for 800 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.981506707 -507.981526605 -507.981526605 Force two-norm initial, final = 0.0629276 8.00092e-12 Force max component initial, final = 0.0594361 6.43227e-12 Final line search alpha, max atom move = 1 6.43227e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93926 | 0.93926 | 0.93926 | 0.0 | 88.49 Neigh | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.12 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 2.40 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.09425 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1066463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066463 -507.98357 -507.98357 -128.1154 -64.312575 -118.68904 -201.34458 -507.98357 0 1066500 -507.98382 -507.98382 9.8906741 10.400442 13.70853 5.5630503 -507.98382 0 1066600 -507.98384 -507.98384 1.0171977 1.0072678 0.79782823 1.2464972 -507.98384 0 1066700 -507.98384 -507.98384 -0.0085904685 -0.00812974 -0.0081400236 -0.009501642 -507.98384 0 1066741 -507.98384 -507.98384 0.0075250948 0.029018853 -0.012842681 0.0063991126 -507.98384 0 Loop time of 0.339964 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.983569837 -507.983836363 -507.983836363 Force two-norm initial, final = 0.202691 2.56525e-05 Force max component initial, final = 0.158967 2.29091e-05 Final line search alpha, max atom move = 1 2.29091e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29017 | 0.29017 | 0.29017 | 0.0 | 85.35 Neigh | 0.0092666 | 0.0092666 | 0.0092666 | 0.0 | 2.73 Comm | 0.0096023 | 0.0096023 | 0.0096023 | 0.0 | 2.82 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.10 Other | | 0.03053 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066741 -508.00752 -508.00752 -230.17293 -96.120986 -233.14138 -361.25642 -508.00752 0 1066800 -508.00835 -508.00835 -1.3035919 -11.206825 7.8123246 -0.51627509 -508.00835 0 1066900 -508.00837 -508.00837 0.099308443 -1.142769 -1.1014261 2.5421205 -508.00837 0 1067000 -508.00837 -508.00837 -0.26414675 -1.0724056 0.76964237 -0.48967706 -508.00837 0 1067100 -508.00837 -508.00837 0.61392539 0.72028401 0.14273966 0.97875252 -508.00837 0 1067200 -508.00837 -508.00837 0.10469534 -0.22077541 0.14448882 0.39037262 -508.00837 0 1067300 -508.00837 -508.00837 0.044115118 -0.049627074 0.087352854 0.094619575 -508.00837 0 1067400 -508.00837 -508.00837 0.030413989 0.028467327 -0.019327964 0.082102603 -508.00837 0 1067500 -508.00837 -508.00837 -0.00045112069 -0.00043347676 -0.00041017374 -0.00050971158 -508.00837 0 1067600 -508.00837 -508.00837 1.5435024e-07 1.2360722e-06 3.4603501e-07 -1.1190565e-06 -508.00837 0 1067700 -508.00837 -508.00837 2.796464e-09 1.4437198e-08 -1.1365218e-08 5.317412e-09 -508.00837 0 1067731 -508.00837 -508.00837 7.8464049e-09 9.7162842e-09 9.9647633e-09 3.8581672e-09 -508.00837 0 Loop time of 1.72968 on 1 procs for 990 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 = -508.007518915 -508.008373912 -508.008373912 Force two-norm initial, final = 0.367469 1.26324e-11 Force max component initial, final = 0.285187 7.86493e-12 Final line search alpha, max atom move = 1 7.86493e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 83.12 Neigh | 0.022603 | 0.022603 | 0.022603 | 0.0 | 1.31 Comm | 0.060496 | 0.060496 | 0.060496 | 0.0 | 3.50 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.2076 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067731 -508.05378 -508.05378 -268.62245 -39.386814 -336.01861 -430.46192 -508.05378 0 1067800 -508.05504 -508.05504 3.2433299 22.192871 1.118655 -13.581536 -508.05504 0 1067900 -508.05507 -508.05507 -0.32460001 0.051005906 -0.22169823 -0.8031077 -508.05507 0 1068000 -508.05507 -508.05507 0.036514751 0.15939561 0.37422787 -0.42407923 -508.05507 0 1068100 -508.05507 -508.05507 0.21621465 0.14662747 0.3261159 0.1759006 -508.05507 0 1068200 -508.05507 -508.05507 -0.0010231978 -0.00090195958 -0.00068180016 -0.0014858337 -508.05507 0 1068300 -508.05507 -508.05507 -1.1153471e-07 -5.7000735e-07 1.02199e-07 1.3320422e-07 -508.05507 0 1068384 -508.05507 -508.05507 -5.744514e-09 -5.9432149e-09 -5.8084509e-09 -5.4818763e-09 -508.05507 0 Loop time of 0.767529 on 1 procs for 653 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 = -508.053779296 -508.055070696 -508.055070696 Force two-norm initial, final = 0.457619 1.27681e-11 Force max component initial, final = 0.339744 4.68951e-12 Final line search alpha, max atom move = 1 4.68951e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66719 | 0.66719 | 0.66719 | 0.0 | 86.93 Neigh | 0.015592 | 0.015592 | 0.015592 | 0.0 | 2.03 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 2.67 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.06336 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068384 -508.11407 -508.11407 -114.06454 282.17604 -418.14916 -206.22049 -508.11407 0 1068400 -508.11457 -508.11457 27.46516 -73.077101 66.478411 88.994169 -508.11457 0 1068500 -508.11464 -508.11464 15.808646 15.316169 11.720906 20.388863 -508.11464 0 1068600 -508.11464 -508.11464 0.33382243 1.4029915 1.7010757 -2.1025999 -508.11464 0 1068700 -508.11464 -508.11464 -0.39074154 -0.91107288 -0.91324464 0.65209289 -508.11464 0 1068800 -508.11464 -508.11464 -0.094321113 -0.189321 -0.36036283 0.2667205 -508.11464 0 1068900 -508.11464 -508.11464 0.0003122658 -0.0003789957 -8.0194811e-05 0.0013959879 -508.11464 0 1069000 -508.11464 -508.11464 0.00015682323 5.9762733e-06 8.1002639e-06 0.00045639314 -508.11464 0 1069093 -508.11464 -508.11464 -2.308686e-08 7.028203e-06 -5.1241598e-06 -1.9733038e-06 -508.11464 0 Loop time of 1.50028 on 1 procs for 709 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.114073752 -508.114641716 -508.114641716 Force two-norm initial, final = 0.44336 8.21882e-09 Force max component initial, final = 0.329941 5.54414e-09 Final line search alpha, max atom move = 1 5.54414e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 79.62 Neigh | 0.15787 | 0.15787 | 0.15787 | 0.0 | 10.52 Comm | 0.041524 | 0.041524 | 0.041524 | 0.0 | 2.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.06 Other | | 0.1054 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069093 -508.17074 -508.17074 43.837749 564.0427 -478.71923 46.189781 -508.17074 0 1069100 -508.17093 -508.17093 4.4956418 5.6838903 2.262074 5.540961 -508.17093 0 1069200 -508.17093 -508.17093 0.25627871 0.73376281 0.010284488 0.024788838 -508.17093 0 1069300 -508.17093 -508.17093 0.086267802 -0.011890619 -0.22716782 0.49786185 -508.17093 0 1069400 -508.17093 -508.17093 -0.00035940479 -0.12105773 0.11336545 0.0066140649 -508.17093 0 1069500 -508.17093 -508.17093 -0.00014052322 0.0002088738 -0.00033610204 -0.00029434142 -508.17093 0 1069585 -508.17093 -508.17093 -3.6556683e-07 3.2028852e-06 -4.4613863e-06 1.618006e-07 -508.17093 0 Loop time of 0.66946 on 1 procs for 492 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.170740858 -508.170934039 -508.170934039 Force two-norm initial, final = 0.586997 4.67333e-09 Force max component initial, final = 0.44501 3.52087e-09 Final line search alpha, max atom move = 1 3.52087e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60844 | 0.60844 | 0.60844 | 0.0 | 90.89 Neigh | 0.002198 | 0.002198 | 0.002198 | 0.0 | 0.33 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.10 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.08 Other | | 0.04414 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069585 -508.21309 -508.21309 65.430232 638.40149 -518.61694 76.506145 -508.21309 0 1069600 -508.21327 -508.21327 2.5861534 2.7991051 2.3736377 2.5857173 -508.21327 0 1069700 -508.21328 -508.21328 0.60962145 2.5202357 -2.1605171 1.4691458 -508.21328 0 1069800 -508.21328 -508.21328 -0.22257267 1.038557 0.3277079 -2.0339829 -508.21328 0 1069900 -508.21328 -508.21328 -0.70536701 -1.1415195 0.31880343 -1.293385 -508.21328 0 1070000 -508.21328 -508.21328 -0.0037619799 -0.049147742 -0.01824608 0.056107882 -508.21328 0 1070100 -508.21328 -508.21328 -3.9160541e-06 -3.245242e-06 -1.2560621e-05 4.0577002e-06 -508.21328 0 1070200 -508.21328 -508.21328 9.1674195e-09 -1.1494334e-07 -4.5356054e-08 1.8780166e-07 -508.21328 0 1070270 -508.21328 -508.21328 -9.5704927e-09 -2.6484362e-08 1.4126873e-09 -3.6398038e-09 -508.21328 0 Loop time of 0.959662 on 1 procs for 685 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 = -508.213091647 -508.213276303 -508.213276303 Force two-norm initial, final = 0.652808 2.79082e-11 Force max component initial, final = 0.503687 2.08901e-11 Final line search alpha, max atom move = 1 2.08901e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84757 | 0.84757 | 0.84757 | 0.0 | 88.32 Neigh | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.22 Comm | 0.031647 | 0.031647 | 0.031647 | 0.0 | 3.30 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.07 Other | | 0.07746 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070270 -508.23653 -508.23653 8.8022254 605.40312 -541.51077 -37.485675 -508.23653 0 1070300 -508.23674 -508.23674 4.8265706 5.0914243 5.1032048 4.2850828 -508.23674 0 1070400 -508.23675 -508.23675 -0.19500856 -0.065204437 -0.39406082 -0.12576044 -508.23675 0 1070500 -508.23675 -508.23675 -0.027614759 0.12144613 -0.19226439 -0.012026015 -508.23675 0 1070600 -508.23675 -508.23675 -0.00033306725 0.0050536841 -0.008440643 0.0023877572 -508.23675 0 1070700 -508.23675 -508.23675 -7.1603861e-06 -0.00013048804 0.00010345636 5.5505157e-06 -508.23675 0 1070800 -508.23675 -508.23675 -3.3861429e-08 -1.9057828e-08 -1.9921312e-08 -6.2605148e-08 -508.23675 0 1070900 -508.23675 -508.23675 5.1112589e-09 1.4121757e-10 6.4949199e-09 8.6976392e-09 -508.23675 0 1070938 -508.23675 -508.23675 5.6951964e-10 4.7129611e-09 -4.1512645e-10 -2.5892757e-09 -508.23675 0 Loop time of 1.00062 on 1 procs for 668 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 = -508.236533545 -508.23674644 -508.23674644 Force two-norm initial, final = 0.64295 7.3678e-12 Force max component initial, final = 0.47767 3.71741e-12 Final line search alpha, max atom move = 1 3.71741e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88984 | 0.88984 | 0.88984 | 0.0 | 88.93 Neigh | 0.0061743 | 0.0061743 | 0.0061743 | 0.0 | 0.62 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 1.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.08472 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070938 -508.23882 -508.23882 -48.331843 549.16876 -548.55956 -145.60473 -508.23882 0 1071000 -508.23904 -508.23904 9.8385614 11.138273 18.112719 0.26469139 -508.23904 0 1071100 -508.23904 -508.23904 -3.1286564 -1.0350175 -2.3361831 -6.0147686 -508.23904 0 1071200 -508.23904 -508.23904 0.13900857 0.14632458 0.088750651 0.18195048 -508.23904 0 1071300 -508.23904 -508.23904 -1.0875283e-05 -0.00014538207 -0.00015435997 0.0002671162 -508.23904 0 1071400 -508.23904 -508.23904 1.9009328e-07 -3.6285593e-06 2.3796737e-06 1.8191654e-06 -508.23904 0 1071495 -508.23904 -508.23904 -2.864749e-09 -9.9325067e-10 -9.6612605e-11 -7.5043838e-09 -508.23904 0 Loop time of 0.871113 on 1 procs for 557 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 = -508.238817923 -508.239043939 -508.239043939 Force two-norm initial, final = 0.624231 7.42082e-12 Force max component initial, final = 0.433297 5.92113e-12 Final line search alpha, max atom move = 1 5.92113e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 87.83 Neigh | 0.015835 | 0.015835 | 0.015835 | 0.0 | 1.82 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 1.88 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.07316 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071495 -508.21813 -508.21813 -57.101467 501.34092 -537.44323 -135.20209 -508.21813 0 1071500 -508.21824 -508.21824 2.0281378 31.251231 -50.390857 25.224039 -508.21824 0 1071600 -508.21828 -508.21828 3.0413532 3.1237962 6.8058912 -0.80562782 -508.21828 0 1071700 -508.21828 -508.21828 0.059889502 0.3276268 0.29584147 -0.44379976 -508.21828 0 1071800 -508.21828 -508.21828 -0.25921521 0.3232071 -0.043414237 -1.0574385 -508.21828 0 1071900 -508.21828 -508.21828 -0.012505332 0.0047630243 -0.033033884 -0.0092451356 -508.21828 0 1072000 -508.21828 -508.21828 -5.3883429e-05 -7.3251196e-05 -3.3457511e-05 -5.494158e-05 -508.21828 0 1072100 -508.21828 -508.21828 -4.6097665e-07 -5.4428501e-07 -4.1237121e-07 -4.2627373e-07 -508.21828 0 1072200 -508.21828 -508.21828 -1.1140397e-08 -8.1832585e-09 -2.9566321e-08 4.3283896e-09 -508.21828 0 1072300 -508.21828 -508.21828 2.4579912e-09 8.6406014e-09 3.5976736e-09 -4.8643014e-09 -508.21828 0 1072333 -508.21828 -508.21828 -9.5805269e-10 -6.3426951e-10 -1.0853618e-09 -1.1545267e-09 -508.21828 0 Loop time of 1.36577 on 1 procs for 838 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.218130063 -508.218277204 -508.218277204 Force two-norm initial, final = 0.589842 1.94586e-12 Force max component initial, final = 0.424021 9.10888e-13 Final line search alpha, max atom move = 1 9.10888e-13 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 85.60 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 1.13 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 2.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.1409 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072333 -508.17255 -508.17255 -24.092552 418.68713 -506.43604 15.471255 -508.17255 0 1072400 -508.17278 -508.17278 -2.287747 -3.2836638 -1.8192816 -1.7602955 -508.17278 0 1072500 -508.17278 -508.17278 -0.067314137 0.34333251 -0.11731738 -0.42795754 -508.17278 0 1072600 -508.17278 -508.17278 -0.078723837 -0.23850664 -0.014164921 0.016500044 -508.17278 0 1072700 -508.17278 -508.17278 0.14815593 0.11282068 0.12193197 0.20971516 -508.17278 0 1072800 -508.17278 -508.17278 0.02614074 0.030308683 0.014223804 0.033889733 -508.17278 0 1072900 -508.17278 -508.17278 0.0056940143 0.0033231521 0.010247551 0.0035113397 -508.17278 0 1073000 -508.17278 -508.17278 5.807918e-05 0.00037596642 7.9960863e-05 -0.00028168974 -508.17278 0 1073100 -508.17278 -508.17278 -1.434081e-06 -1.9796505e-07 -2.9908988e-07 -3.8051882e-06 -508.17278 0 1073200 -508.17278 -508.17278 -7.5659899e-09 -2.4550948e-08 -1.1118158e-09 2.9647936e-09 -508.17278 0 1073269 -508.17278 -508.17278 -6.8179809e-09 -4.3723148e-09 -1.2151939e-08 -3.9296886e-09 -508.17278 0 Loop time of 2.08718 on 1 procs for 936 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 = -508.172551367 -508.172777053 -508.172777053 Force two-norm initial, final = 0.522433 1.29484e-11 Force max component initial, final = 0.399538 9.58927e-12 Final line search alpha, max atom move = 1 9.58927e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 85.98 Neigh | 0.017542 | 0.017542 | 0.017542 | 0.0 | 0.84 Comm | 0.040826 | 0.040826 | 0.040826 | 0.0 | 1.96 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.013304 | 0.013304 | 0.013304 | 0.0 | 0.64 Other | | 0.2208 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073269 -508.10183 -508.10183 23.738358 263.84008 -452.74786 260.12285 -508.10183 0 1073300 -508.10257 -508.10257 -2.4999252 -8.5363187 0.55607152 0.48047162 -508.10257 0 1073400 -508.1026 -508.1026 -2.1793732 -1.7249276 -2.0393393 -2.7738527 -508.1026 0 1073500 -508.1026 -508.1026 1.487284 3.0800068 2.4933747 -1.1115296 -508.1026 0 1073600 -508.1026 -508.1026 0.32177738 -0.32518428 0.11361148 1.1769049 -508.1026 0 1073700 -508.1026 -508.1026 0.00035996186 0.0024778343 -0.00018946266 -0.001208486 -508.1026 0 1073800 -508.1026 -508.1026 0.0023920722 0.0024495708 0.0021830613 0.0025435845 -508.1026 0 1073900 -508.1026 -508.1026 4.4666653e-07 5.5320469e-07 1.2583753e-07 6.6095736e-07 -508.1026 0 1074000 -508.1026 -508.1026 -9.6180893e-09 -9.5070943e-08 3.2920233e-08 3.3296442e-08 -508.1026 0 1074061 -508.1026 -508.1026 3.5745392e-09 5.918312e-09 3.0540541e-09 1.7512514e-09 -508.1026 0 Loop time of 1.00716 on 1 procs for 792 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 = -508.101831615 -508.102597415 -508.102597415 Force two-norm initial, final = 0.47928 7.82463e-12 Force max component initial, final = 0.357183 4.66876e-12 Final line search alpha, max atom move = 1 4.66876e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89171 | 0.89171 | 0.89171 | 0.0 | 88.54 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 1.88 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 2.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.07197 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074061 -508.00857 -508.00857 77.951765 69.508006 -370.61096 534.95825 -508.00857 0 1074100 -508.01026 -508.01026 -0.32948421 26.463368 -4.0409494 -23.410871 -508.01026 0 1074200 -508.01037 -508.01037 6.2260389 9.0159779 7.672368 1.9897709 -508.01037 0 1074300 -508.01037 -508.01037 -0.43592921 -5.0977238 0.42496858 3.3649676 -508.01037 0 1074400 -508.01037 -508.01037 -1.757844 -1.5818624 -2.7940207 -0.8976489 -508.01037 0 1074500 -508.01037 -508.01037 0.0075004026 0.024642592 0.0038163897 -0.0059577738 -508.01037 0 1074600 -508.01037 -508.01037 9.4701305e-05 -0.00027466256 0.00073667455 -0.00017790807 -508.01037 0 1074700 -508.01037 -508.01037 -7.4566614e-06 0.00013192187 -2.0721706e-05 -0.00013357015 -508.01037 0 1074800 -508.01037 -508.01037 -1.0717527e-07 -5.9961726e-07 -6.7552216e-07 9.5361362e-07 -508.01037 0 1074897 -508.01037 -508.01037 -2.4211978e-09 -3.8812591e-09 -1.6153436e-09 -1.7669908e-09 -508.01037 0 Loop time of 1.1524 on 1 procs for 836 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 = -508.008571641 -508.010373989 -508.010373989 Force two-norm initial, final = 0.5505 5.62813e-12 Force max component initial, final = 0.422067 3.06256e-12 Final line search alpha, max atom move = 1 3.06256e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99699 | 0.99699 | 0.99699 | 0.0 | 86.51 Neigh | 0.035106 | 0.035106 | 0.035106 | 0.0 | 3.05 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 3.69 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.08 Other | | 0.0767 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074897 -507.89817 -507.89817 134.50324 -103.56486 -273.29937 780.37395 -507.89817 0 1074900 -507.89997 -507.89997 -419.35194 -1420.9827 -181.79536 344.72221 -507.89997 0 1075000 -507.90123 -507.90123 -9.2867849 -17.311894 1.9221367 -12.470597 -507.90123 0 1075100 -507.90124 -507.90124 -1.3175093 -0.7606132 -2.8635128 -0.32840186 -507.90124 0 1075200 -507.90124 -507.90124 -1.0456606 -1.0916928 -1.1837787 -0.86151012 -507.90124 0 1075300 -507.90124 -507.90124 0.12966931 -2.7565559 0.15527932 2.9902845 -507.90124 0 1075400 -507.90124 -507.90124 -0.040107278 -0.045808409 -0.026161924 -0.048351501 -507.90124 0 1075500 -507.90124 -507.90124 0.00057282737 0.00035086198 0.00077180305 0.00059581708 -507.90124 0 1075600 -507.90124 -507.90124 3.4751795e-06 3.2113721e-06 7.249048e-06 -3.4881502e-08 -507.90124 0 1075700 -507.90124 -507.90124 -4.3256883e-09 -3.299438e-09 -6.007101e-09 -3.6705258e-09 -507.90124 0 1075725 -507.90124 -507.90124 -2.8805816e-09 -8.5957418e-09 -5.9355867e-09 5.8895839e-09 -507.90124 0 Loop time of 1.3143 on 1 procs for 828 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.898173293 -507.90123676 -507.90123676 Force two-norm initial, final = 0.700201 1.06151e-11 Force max component initial, final = 0.615779 6.78469e-12 Final line search alpha, max atom move = 1 6.78469e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 87.20 Neigh | 0.032046 | 0.032046 | 0.032046 | 0.0 | 2.44 Comm | 0.049752 | 0.049752 | 0.049752 | 0.0 | 3.79 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.07 Other | | 0.08538 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075725 -507.77676 -507.77676 142.90645 -252.95913 -222.65848 904.33697 -507.77676 0 1075800 -507.78052 -507.78052 -0.59339562 -4.2234684 0.34202351 2.101258 -507.78052 0 1075900 -507.78053 -507.78053 -0.093260055 -1.1485556 1.0351897 -0.16641426 -507.78053 0 1076000 -507.78053 -507.78053 3.8765898 4.5465425 4.6500892 2.4331377 -507.78053 0 1076100 -507.78053 -507.78053 -0.82179844 0.11060559 -1.1925894 -1.3834115 -507.78053 0 1076200 -507.78053 -507.78053 0.0074840969 0.0071484115 0.0098666342 0.0054372451 -507.78053 0 1076300 -507.78053 -507.78053 2.9734622e-05 4.2970316e-05 -2.083662e-05 6.707017e-05 -507.78053 0 1076400 -507.78053 -507.78053 6.4425481e-08 -7.3960604e-07 -2.5438678e-08 9.5832116e-07 -507.78053 0 1076492 -507.78053 -507.78053 -2.684887e-09 -1.7351148e-09 3.0845446e-09 -9.4040907e-09 -507.78053 0 Loop time of 1.15007 on 1 procs for 767 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 = -507.776758441 -507.780530474 -507.780530474 Force two-norm initial, final = 0.805702 8.73604e-12 Force max component initial, final = 0.713748 7.42106e-12 Final line search alpha, max atom move = 1 7.42106e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94776 | 0.94776 | 0.94776 | 0.0 | 82.41 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 2.41 Comm | 0.063974 | 0.063974 | 0.063974 | 0.0 | 5.56 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.1097 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076492 -507.64959 -507.64959 175.28196 -338.87362 -166.81096 1031.5305 -507.64959 0 1076500 -507.65314 -507.65314 -294.93083 -380.58194 -616.97406 112.76351 -507.65314 0 1076600 -507.65464 -507.65464 2.4776998 10.800406 2.7798883 -6.1471951 -507.65464 0 1076700 -507.65465 -507.65465 0.12465101 -0.55504269 0.24370227 0.68529344 -507.65465 0 1076800 -507.65465 -507.65465 -0.26457354 -0.31495537 0.38674665 -0.8655119 -507.65465 0 1076900 -507.65465 -507.65465 -0.00594549 -0.0041713996 0.016168387 -0.029833458 -507.65465 0 1077000 -507.65465 -507.65465 -7.4732862e-05 -7.3654483e-05 -6.5812922e-05 -8.4731182e-05 -507.65465 0 1077022 -507.65465 -507.65465 -6.2369866e-05 -7.7055092e-05 -5.746895e-05 -5.2585555e-05 -507.65465 0 Loop time of 0.597817 on 1 procs for 530 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 = -507.649589167 -507.65465258 -507.65465258 Force two-norm initial, final = 0.915962 8.97903e-08 Force max component initial, final = 0.814336 6.08608e-08 Final line search alpha, max atom move = 1 6.08608e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49671 | 0.49671 | 0.49671 | 0.0 | 83.09 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 5.63 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.04923 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077022 -507.52756 -507.52756 207.82369 -392.4616 -105.80173 1121.7344 -507.52756 0 1077100 -507.53388 -507.53388 -5.5422795 -2.7615847 -17.823063 3.9578094 -507.53388 0 1077200 -507.5339 -507.5339 -0.3429846 -1.0246551 -0.3639122 0.35961347 -507.5339 0 1077300 -507.5339 -507.5339 -0.084110597 0.19595572 -0.084686143 -0.36360137 -507.5339 0 1077400 -507.5339 -507.5339 0.0053055048 0.019068489 -0.093982078 0.090830103 -507.5339 0 1077500 -507.5339 -507.5339 0.0036048167 0.002733599 0.0055875272 0.002493324 -507.5339 0 1077600 -507.5339 -507.5339 1.1369408e-07 1.7591822e-06 -2.1387668e-06 7.2066685e-07 -507.5339 0 1077700 -507.5339 -507.5339 9.6676487e-08 4.2577589e-08 2.1098314e-07 3.6468731e-08 -507.5339 0 1077789 -507.5339 -507.5339 -3.9892748e-09 -4.1249063e-09 -3.8272786e-09 -4.0156395e-09 -507.5339 0 Loop time of 1.43822 on 1 procs for 767 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.527559282 -507.533901955 -507.533901955 Force two-norm initial, final = 0.997146 5.97487e-12 Force max component initial, final = 0.885843 3.25938e-12 Final line search alpha, max atom move = 1 3.25938e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 85.76 Neigh | 0.030341 | 0.030341 | 0.030341 | 0.0 | 2.11 Comm | 0.051859 | 0.051859 | 0.051859 | 0.0 | 3.61 Output | 0.012415 | 0.012415 | 0.012415 | 0.0 | 0.86 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1094 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077789 -507.55783 -507.55783 33.049854 -38.334102 272.50714 -135.02348 -507.55783 0 1077800 -507.55791 -507.55791 23.020475 37.924058 -16.142741 47.280109 -507.55791 0 1077900 -507.55794 -507.55794 1.4808805 -1.0951666 1.60983 3.927978 -507.55794 0 1078000 -507.55794 -507.55794 0.43447609 0.12228293 -0.70843786 1.8895832 -507.55794 0 1078100 -507.55794 -507.55794 0.40905591 0.93774774 0.079802011 0.20961799 -507.55794 0 1078200 -507.55794 -507.55794 0.0015238729 -0.015922169 -0.0075378576 0.028031645 -507.55794 0 1078300 -507.55794 -507.55794 0.00027451539 0.00039126096 0.00018537347 0.00024691175 -507.55794 0 1078400 -507.55794 -507.55794 1.2991796e-07 2.0391536e-06 1.3604862e-06 -3.0098858e-06 -507.55794 0 1078500 -507.55794 -507.55794 -1.6714687e-08 -1.1658598e-07 1.0123274e-07 -3.4790817e-08 -507.55794 0 1078545 -507.55794 -507.55794 -1.210676e-08 2.8233605e-09 -2.2293589e-08 -1.6850051e-08 -507.55794 0 Loop time of 0.978296 on 1 procs for 756 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.557832111 -507.557938627 -507.557938627 Force two-norm initial, final = 0.245317 2.29079e-11 Force max component initial, final = 0.215292 1.76108e-11 Final line search alpha, max atom move = 1 1.76108e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87132 | 0.87132 | 0.87132 | 0.0 | 89.06 Neigh | 0.014016 | 0.014016 | 0.014016 | 0.0 | 1.43 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.32 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.0693 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078545 -507.44424 -507.44424 112.64692 -519.69174 -97.547949 955.18045 -507.44424 0 1078600 -507.44906 -507.44906 -3.0174275 -18.77942 0.3246848 9.4024533 -507.44906 0 1078700 -507.44914 -507.44914 2.9825877 -5.5384842 4.1405758 10.345672 -507.44914 0 1078800 -507.44914 -507.44914 0.92232354 0.039280365 1.5143044 1.2133858 -507.44914 0 1078900 -507.44914 -507.44914 0.28476186 0.27034248 0.26926913 0.31467397 -507.44914 0 1079000 -507.44914 -507.44914 -0.13846502 -0.089459491 -0.21157527 -0.11436029 -507.44914 0 1079100 -507.44914 -507.44914 -0.0085848856 -0.00055759792 -0.0082872384 -0.016909821 -507.44914 0 1079200 -507.44914 -507.44914 -0.0052824851 -0.0041771013 -0.0071727624 -0.0044975917 -507.44914 0 1079300 -507.44914 -507.44914 -0.00033581311 -0.00036721219 -0.00031761505 -0.0003226121 -507.44914 0 1079400 -507.44914 -507.44914 3.2286192e-10 -6.8632039e-09 -5.6209329e-09 1.3452723e-08 -507.44914 0 1079500 -507.44914 -507.44914 -4.1682568e-09 -5.2008869e-09 -7.2372723e-10 -6.5801563e-09 -507.44914 0 1079504 -507.44914 -507.44914 2.3957774e-09 -5.1586745e-10 4.7314376e-09 2.9717621e-09 -507.44914 0 Loop time of 1.11844 on 1 procs for 959 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 = -507.444241106 -507.449137812 -507.449137812 Force two-norm initial, final = 0.91047 7.7274e-12 Force max component initial, final = 0.754617 3.7388e-12 Final line search alpha, max atom move = 1 3.7388e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97247 | 0.97247 | 0.97247 | 0.0 | 86.95 Neigh | 0.028674 | 0.028674 | 0.028674 | 0.0 | 2.56 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 2.60 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.09 Other | | 0.08701 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079504 -507.34636 -507.34636 -1.5537916 -617.8609 -130.19667 743.39619 -507.34636 0 1079600 -507.34969 -507.34969 18.573688 -31.431854 62.173534 24.979383 -507.34969 0 1079700 -507.3497 -507.3497 0.12624781 3.673803 -0.88069291 -2.4143666 -507.3497 0 1079800 -507.34971 -507.34971 0.22196909 -0.36886603 0.26190581 0.77286749 -507.34971 0 1079900 -507.34971 -507.34971 0.0054016 -0.010898385 -0.00080918274 0.027912368 -507.34971 0 1080000 -507.34971 -507.34971 3.021592e-07 2.4642751e-06 -1.3142804e-06 -2.4351715e-07 -507.34971 0 1080100 -507.34971 -507.34971 9.6263011e-10 4.1392371e-08 -1.1362177e-08 -2.7142304e-08 -507.34971 0 1080200 -507.34971 -507.34971 1.9515196e-09 5.7722305e-09 3.9980577e-09 -3.9157295e-09 -507.34971 0 1080219 -507.34971 -507.34971 7.2088151e-10 1.5958766e-09 -7.263957e-11 6.394075e-10 -507.34971 0 Loop time of 0.991217 on 1 procs for 715 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 = -507.346358378 -507.349705491 -507.349705491 Force two-norm initial, final = 0.809436 2.49362e-12 Force max component initial, final = 0.587505 1.26178e-12 Final line search alpha, max atom move = 1 1.26178e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84869 | 0.84869 | 0.84869 | 0.0 | 85.62 Neigh | 0.025974 | 0.025974 | 0.025974 | 0.0 | 2.62 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.19 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.09397 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080219 -507.25843 -507.25843 -71.354314 -630.52571 -150.93626 567.39903 -507.25843 0 1080300 -507.2606 -507.2606 -32.42996 -40.346863 -38.196249 -18.746769 -507.2606 0 1080400 -507.26063 -507.26063 -1.4335654 -1.4250474 -1.2852857 -1.590363 -507.26063 0 1080500 -507.26064 -507.26064 0.11129638 1.274548 -0.037011783 -0.90364711 -507.26064 0 1080600 -507.26064 -507.26064 0.00045976724 -0.006558703 0.010461714 -0.0025237097 -507.26064 0 1080700 -507.26064 -507.26064 3.7521186e-07 5.0072974e-07 7.9922113e-08 5.4498373e-07 -507.26064 0 1080800 -507.26064 -507.26064 -1.5117514e-08 -5.4993482e-08 4.0755373e-08 -3.1114433e-08 -507.26064 0 1080900 -507.26064 -507.26064 8.4650689e-09 1.7766526e-08 4.1667291e-09 3.4619514e-09 -507.26064 0 1080927 -507.26064 -507.26064 -2.5654816e-09 -8.91593e-10 -2.9548952e-09 -3.8499566e-09 -507.26064 0 Loop time of 0.878817 on 1 procs for 708 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 = -507.258427564 -507.260635728 -507.260635728 Force two-norm initial, final = 0.711067 4.30787e-12 Force max component initial, final = 0.498426 3.04308e-12 Final line search alpha, max atom move = 1 3.04308e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69932 | 0.69932 | 0.69932 | 0.0 | 79.58 Neigh | 0.056495 | 0.056495 | 0.056495 | 0.0 | 6.43 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 2.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0168 | 0.0168 | 0.0168 | 0.0 | 1.91 Other | | 0.08173 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080927 -507.18278 -507.18278 -94.186551 -561.15562 -155.27755 433.87352 -507.18278 0 1081000 -507.18418 -507.18418 -2.2919854 -7.370665 4.0403771 -3.5456683 -507.18418 0 1081100 -507.18419 -507.18419 0.13515564 0.00046933571 0.38072116 0.024276434 -507.18419 0 1081200 -507.18419 -507.18419 0.048558045 0.31671272 -0.032917075 -0.1381215 -507.18419 0 1081300 -507.18419 -507.18419 -0.039923662 -0.025306065 -0.21934814 0.12488322 -507.18419 0 1081400 -507.18419 -507.18419 1.4756759e-05 0.00011236171 0.00015101451 -0.00021910594 -507.18419 0 1081500 -507.18419 -507.18419 4.2051889e-07 1.151244e-06 -4.0963114e-07 5.1994379e-07 -507.18419 0 1081572 -507.18419 -507.18419 1.0125619e-08 4.7358711e-09 1.0045604e-08 1.5595382e-08 -507.18419 0 Loop time of 0.702319 on 1 procs for 645 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 = -507.18278174 -507.184193723 -507.184193723 Force two-norm initial, final = 0.597323 1.69519e-11 Force max component initial, final = 0.443666 1.23292e-11 Final line search alpha, max atom move = 1 1.23292e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60527 | 0.60527 | 0.60527 | 0.0 | 86.18 Neigh | 0.01725 | 0.01725 | 0.01725 | 0.0 | 2.46 Comm | 0.01951 | 0.01951 | 0.01951 | 0.0 | 2.78 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.05947 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081572 -507.12224 -507.12224 -76.91731 -416.13862 -149.0147 334.40139 -507.12224 0 1081600 -507.12303 -507.12303 -32.517449 67.932324 -58.535015 -106.94966 -507.12303 0 1081700 -507.1231 -507.1231 -7.2665112 -22.638564 -11.593932 12.432963 -507.1231 0 1081800 -507.1231 -507.1231 -0.17201791 -0.21811863 0.28644929 -0.58438438 -507.1231 0 1081900 -507.1231 -507.1231 -0.17466379 0.013599799 0.1193269 -0.65691806 -507.1231 0 1082000 -507.1231 -507.1231 -0.0022845479 -0.00070653475 -0.0015459391 -0.0046011699 -507.1231 0 1082100 -507.1231 -507.1231 -2.6091664e-05 -0.000166166 0.00025895977 -0.00017106877 -507.1231 0 1082200 -507.1231 -507.1231 -2.7850827e-06 -2.9908884e-06 8.9591441e-07 -6.2602739e-06 -507.1231 0 1082300 -507.1231 -507.1231 1.9188413e-08 -1.3215034e-07 1.453421e-07 4.4373483e-08 -507.1231 0 1082394 -507.1231 -507.1231 -4.0572186e-09 -1.1623283e-09 -8.4956067e-09 -2.5137208e-09 -507.1231 0 Loop time of 1.30087 on 1 procs for 822 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.122242997 -507.123097589 -507.123097589 Force two-norm initial, final = 0.456611 7.79276e-12 Force max component initial, final = 0.329054 6.7182e-12 Final line search alpha, max atom move = 1 6.7182e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.126 | 1.126 | 1.126 | 0.0 | 86.56 Neigh | 0.019388 | 0.019388 | 0.019388 | 0.0 | 1.49 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 1.94 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1292 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082394 -507.07928 -507.07928 -37.567525 -230.36239 -133.97255 251.63236 -507.07928 0 1082400 -507.07961 -507.07961 8.305896 -33.408417 36.831059 21.495045 -507.07961 0 1082500 -507.07974 -507.07974 -0.57479537 -0.55931547 -0.51963567 -0.64543497 -507.07974 0 1082600 -507.07974 -507.07974 0.033281398 0.21332779 -0.15223751 0.038753915 -507.07974 0 1082660 -507.07974 -507.07974 -0.027333311 0.033659869 -0.17764687 0.061987069 -507.07974 0 Loop time of 0.34793 on 1 procs for 266 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 = -507.079283869 -507.079738034 -507.079738034 Force two-norm initial, final = 0.304098 0.000154742 Force max component initial, final = 0.198996 0.000140499 Final line search alpha, max atom move = 1 0.000140499 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28507 | 0.28507 | 0.28507 | 0.0 | 81.93 Neigh | 0.022903 | 0.022903 | 0.022903 | 0.0 | 6.58 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 2.97 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.09 Other | | 0.02924 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082660 -507.05503 -507.05503 -2.8539489 -75.500559 -98.053267 164.99198 -507.05503 0 1082700 -507.05518 -507.05518 -28.852245 -16.503776 -19.428615 -50.624344 -507.05518 0 1082800 -507.05519 -507.05519 1.3192741 0.84245752 -2.4968004 5.612165 -507.05519 0 1082900 -507.05519 -507.05519 -0.86565275 -0.83464277 -1.2738677 -0.48844779 -507.05519 0 1083000 -507.05519 -507.05519 0.04982475 0.36438118 0.10867577 -0.3235827 -507.05519 0 1083031 -507.05519 -507.05519 -0.15580982 0.026092265 -0.49553558 0.002013861 -507.05519 0 Loop time of 0.493835 on 1 procs for 371 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 = -507.055025991 -507.055194664 -507.055194664 Force two-norm initial, final = 0.171864 0.000405761 Force max component initial, final = 0.130492 0.000391952 Final line search alpha, max atom move = 1 0.000391952 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 81.35 Neigh | 0.033979 | 0.033979 | 0.033979 | 0.0 | 6.88 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 3.00 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.12 Other | | 0.0426 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083031 -507.04876 -507.04876 13.763037 22.293547 -44.839403 63.834968 -507.04876 0 1083100 -507.04877 -507.04877 -0.34944634 -0.63866873 -2.8474341 2.4377638 -507.04877 0 1083200 -507.04877 -507.04877 -0.91256036 -0.17501041 -0.96575777 -1.5969129 -507.04877 0 1083300 -507.04877 -507.04877 0.046640896 -0.4062802 0.33320185 0.21300104 -507.04877 0 1083400 -507.04877 -507.04877 -0.26861355 -0.24281474 -0.15985746 -0.40316846 -507.04877 0 1083500 -507.04877 -507.04877 -0.00010443322 -0.00015068216 -1.3432172e-05 -0.00014918531 -507.04877 0 1083600 -507.04877 -507.04877 5.4333552e-06 -1.0925715e-05 -4.6095112e-06 3.1835292e-05 -507.04877 0 1083700 -507.04877 -507.04877 3.2071217e-08 2.60581e-08 -4.2747238e-09 7.4430273e-08 -507.04877 0 1083730 -507.04877 -507.04877 1.7526483e-08 1.9376374e-08 6.0028297e-09 2.7200244e-08 -507.04877 0 Loop time of 1.03375 on 1 procs for 699 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 = -507.048755514 -507.048773465 -507.048773465 Force two-norm initial, final = 0.0660921 3.06973e-11 Force max component initial, final = 0.0504911 2.15145e-11 Final line search alpha, max atom move = 1 2.15145e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90655 | 0.90655 | 0.90655 | 0.0 | 87.70 Neigh | 0.0063908 | 0.0063908 | 0.0063908 | 0.0 | 0.62 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 2.35 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.11 Other | | 0.09518 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083730 -507.06048 -507.06048 29.613728 122.11145 12.575398 -45.845662 -507.06048 0 1083800 -507.06053 -507.06053 0.23358559 -1.4500198 0.1307253 2.0200512 -507.06053 0 1083900 -507.06053 -507.06053 -0.5963859 -0.28279742 0.57860667 -2.0849669 -507.06053 0 1084000 -507.06053 -507.06053 0.28637173 0.24509957 -0.21366342 0.82767904 -507.06053 0 1084100 -507.06053 -507.06053 -0.00752527 -0.0074758444 -0.0089842821 -0.0061156835 -507.06053 0 1084200 -507.06053 -507.06053 2.6278368e-05 7.1966121e-05 -1.1464688e-05 1.833367e-05 -507.06053 0 1084229 -507.06053 -507.06053 9.0542448e-07 6.2525461e-05 -5.2487143e-05 -7.3220447e-06 -507.06053 0 Loop time of 0.660726 on 1 procs for 499 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 = -507.060483918 -507.060525675 -507.060525675 Force two-norm initial, final = 0.107846 6.51228e-08 Force max component initial, final = 0.096589 4.94546e-08 Final line search alpha, max atom move = 1 4.94546e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 87.14 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 1.84 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 2.13 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.08 Other | | 0.05813 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084229 -507.09217 -507.09217 31.794177 213.76805 58.128195 -176.51371 -507.09217 0 1084300 -507.09243 -507.09243 -0.50420506 8.8220967 2.9295713 -13.264283 -507.09243 0 1084400 -507.09244 -507.09244 -0.088397966 -0.22332366 -0.11143372 0.069563489 -507.09244 0 1084500 -507.09244 -507.09244 0.084647847 0.11470367 -0.028770984 0.16801085 -507.09244 0 1084600 -507.09244 -507.09244 -0.00019313705 -0.00027813645 -0.0001133357 -0.00018793898 -507.09244 0 1084700 -507.09244 -507.09244 1.4805287e-07 8.9746421e-07 1.5313342e-06 -1.9846398e-06 -507.09244 0 1084800 -507.09244 -507.09244 -5.1560067e-08 -3.7003081e-08 -5.6060428e-08 -6.1616691e-08 -507.09244 0 1084858 -507.09244 -507.09244 -1.1856232e-09 -2.8812903e-09 1.6280905e-09 -2.3036699e-09 -507.09244 0 Loop time of 1.1104 on 1 procs for 629 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 = -507.092168558 -507.09243521 -507.09243521 Force two-norm initial, final = 0.234723 5.02746e-12 Force max component initial, final = 0.169086 2.27876e-12 Final line search alpha, max atom move = 1 2.27876e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97111 | 0.97111 | 0.97111 | 0.0 | 87.46 Neigh | 0.021944 | 0.021944 | 0.021944 | 0.0 | 1.98 Comm | 0.029762 | 0.029762 | 0.029762 | 0.0 | 2.68 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.08677 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084858 -507.14483 -507.14483 44.315914 356.21633 82.447199 -305.71578 -507.14483 0 1084900 -507.14547 -507.14547 -10.451953 -6.1597397 -29.537966 4.3418471 -507.14547 0 1085000 -507.1455 -507.1455 1.1772192 0.84398374 -0.90614102 3.5938149 -507.1455 0 1085100 -507.1455 -507.1455 2.305609 2.3245292 3.1376537 1.4546442 -507.1455 0 1085200 -507.1455 -507.1455 -0.19822742 -0.0013583469 -0.11646654 -0.47685736 -507.1455 0 1085300 -507.1455 -507.1455 -0.064551686 0.028929723 -0.045310165 -0.17727462 -507.1455 0 1085400 -507.1455 -507.1455 0.00011116622 0.00060719267 0.00018063645 -0.00045433047 -507.1455 0 1085500 -507.1455 -507.1455 4.6240294e-06 -4.1271848e-05 2.1431573e-05 3.3712363e-05 -507.1455 0 1085600 -507.1455 -507.1455 -5.0125359e-07 -3.9917492e-07 -5.2454224e-07 -5.8004361e-07 -507.1455 0 1085700 -507.1455 -507.1455 -1.7292162e-08 8.8904581e-08 -1.0026427e-07 -4.0516795e-08 -507.1455 0 1085796 -507.1455 -507.1455 3.4066137e-10 1.7370241e-09 6.6635287e-10 -1.3813928e-09 -507.1455 0 Loop time of 1.84837 on 1 procs for 938 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 = -507.144833636 -507.145503608 -507.145503608 Force two-norm initial, final = 0.392154 2.63305e-12 Force max component initial, final = 0.281737 1.37356e-12 Final line search alpha, max atom move = 1 1.37356e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5656 | 1.5656 | 1.5656 | 0.0 | 84.70 Neigh | 0.06894 | 0.06894 | 0.06894 | 0.0 | 3.73 Comm | 0.064213 | 0.064213 | 0.064213 | 0.0 | 3.47 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.06 Other | | 0.1483 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085796 -507.21737 -507.21737 53.093351 495.22762 95.74403 -431.69159 -507.21737 0 1085800 -507.2181 -507.2181 309.94341 195.11395 795.70768 -60.991405 -507.2181 0 1085900 -507.21859 -507.21859 -2.8313928 -14.415016 0.34416626 5.5766716 -507.21859 0 1086000 -507.21859 -507.21859 1.4673631 4.6302963 -4.5896686 4.3614615 -507.21859 0 1086100 -507.2186 -507.2186 1.3251443 0.34224389 0.056425526 3.5767634 -507.2186 0 1086200 -507.2186 -507.2186 -0.058536151 -0.058735528 0.014465125 -0.13133805 -507.2186 0 1086300 -507.2186 -507.2186 0.001240912 -0.0010256021 -0.0011504757 0.0058988137 -507.2186 0 1086400 -507.2186 -507.2186 -3.226012e-06 4.7648779e-05 -6.6101731e-06 -5.0716642e-05 -507.2186 0 1086500 -507.2186 -507.2186 1.6343404e-08 9.962613e-08 -2.1343269e-07 1.6283678e-07 -507.2186 0 1086600 -507.2186 -507.2186 1.1587116e-09 -5.6592405e-10 6.4657563e-09 -2.4236974e-09 -507.2186 0 1086617 -507.2186 -507.2186 -1.2578472e-08 -8.4189615e-09 4.7689121e-09 -3.4085367e-08 -507.2186 0 Loop time of 0.954307 on 1 procs for 821 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 = -507.217368029 -507.218595343 -507.218595343 Force two-norm initial, final = 0.544662 2.85434e-11 Force max component initial, final = 0.391635 2.69568e-11 Final line search alpha, max atom move = 1 2.69568e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82303 | 0.82303 | 0.82303 | 0.0 | 86.24 Neigh | 0.030508 | 0.030508 | 0.030508 | 0.0 | 3.20 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.66 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.07439 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086617 -507.30745 -507.30745 43.49515 588.79797 103.56274 -561.87526 -507.30745 0 1086700 -507.30938 -507.30938 -17.336577 -26.302622 -38.637869 12.93076 -507.30938 0 1086800 -507.30941 -507.30941 -0.49849166 -1.2986121 -0.65514935 0.45828651 -507.30941 0 1086900 -507.30941 -507.30941 -0.1892753 -0.59899399 0.11313873 -0.081970653 -507.30941 0 1087000 -507.30941 -507.30941 -0.00029815079 -0.0017686554 -0.0034301046 0.0043043076 -507.30941 0 1087100 -507.30941 -507.30941 1.6173249e-05 6.390204e-05 7.2545163e-05 -8.7927455e-05 -507.30941 0 1087200 -507.30941 -507.30941 -1.382516e-06 2.6001524e-05 -3.4585428e-05 4.4363566e-06 -507.30941 0 1087300 -507.30941 -507.30941 -3.1310141e-09 -4.7589493e-09 -9.9866088e-09 5.3525158e-09 -507.30941 0 1087400 -507.30941 -507.30941 -6.1457408e-09 -1.3813325e-08 -6.5950006e-09 1.9711032e-09 -507.30941 0 1087427 -507.30941 -507.30941 -5.1817521e-09 -1.0022179e-08 -1.2451098e-08 6.9280206e-09 -507.30941 0 Loop time of 1.98244 on 1 procs for 810 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 = -507.307449699 -507.309405821 -507.309405821 Force two-norm initial, final = 0.67373 1.40804e-11 Force max component initial, final = 0.465559 9.84399e-12 Final line search alpha, max atom move = 1 9.84399e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7573 | 1.7573 | 1.7573 | 0.0 | 88.64 Neigh | 0.053801 | 0.053801 | 0.053801 | 0.0 | 2.71 Comm | 0.028316 | 0.028316 | 0.028316 | 0.0 | 1.43 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.05 Other | | 0.1419 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087427 -507.41251 -507.41251 1.3836184 619.64171 100.00267 -715.49353 -507.41251 0 1087500 -507.41541 -507.41541 -4.3672263 20.301335 -45.343896 11.940882 -507.41541 0 1087600 -507.41546 -507.41546 -1.2671941 -2.1302249 -3.4349727 1.7636152 -507.41546 0 1087700 -507.41546 -507.41546 -1.089805 -2.0472177 -2.6678648 1.4456677 -507.41546 0 1087800 -507.41546 -507.41546 0.10501398 -0.054593735 0.11815243 0.25148325 -507.41546 0 1087900 -507.41546 -507.41546 0.019626917 0.011904417 0.021061791 0.025914543 -507.41546 0 1087928 -507.41546 -507.41546 -0.00081041598 -0.00062661406 -0.0033647146 0.0015600807 -507.41546 0 Loop time of 1.31832 on 1 procs for 501 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.412514235 -507.415464736 -507.415464736 Force two-norm initial, final = 0.784112 3.90127e-06 Force max component initial, final = 0.565629 2.65957e-06 Final line search alpha, max atom move = 1 2.65957e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 81.67 Neigh | 0.085564 | 0.085564 | 0.085564 | 0.0 | 6.49 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 1.53 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.1351 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087928 -507.53096 -507.53096 -88.633075 579.5262 81.355659 -926.78108 -507.53096 0 1088000 -507.53527 -507.53527 -30.046337 -30.239856 40.083331 -99.982486 -507.53527 0 1088100 -507.5354 -507.5354 -1.3918303 -0.80391629 -2.1589208 -1.2126538 -507.5354 0 1088200 -507.5354 -507.5354 -0.11598365 -0.35182371 0.058070105 -0.054197326 -507.5354 0 1088300 -507.5354 -507.5354 -0.3749359 -0.092203709 -0.82535284 -0.20725116 -507.5354 0 1088400 -507.5354 -507.5354 -0.28727045 -0.41068723 -0.12005863 -0.33106549 -507.5354 0 1088500 -507.5354 -507.5354 -0.054221404 -0.29679045 0.15992195 -0.025795717 -507.5354 0 1088600 -507.5354 -507.5354 -0.011641908 -0.038180377 -0.052399681 0.055654334 -507.5354 0 1088700 -507.5354 -507.5354 -0.00057694458 -0.00053702986 -0.00057474013 -0.00061906376 -507.5354 0 1088800 -507.5354 -507.5354 -1.3653205e-07 -1.7760511e-07 -1.9673222e-07 -3.5258815e-08 -507.5354 0 1088893 -507.5354 -507.5354 1.3713423e-08 -5.4613444e-09 4.9217679e-09 4.1679846e-08 -507.5354 0 Loop time of 2.24767 on 1 procs for 965 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 = -507.53095904 -507.535401021 -507.535401021 Force two-norm initial, final = 0.905361 3.48623e-11 Force max component initial, final = 0.732485 3.29446e-11 Final line search alpha, max atom move = 1 3.29446e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8556 | 1.8556 | 1.8556 | 0.0 | 82.56 Neigh | 0.082721 | 0.082721 | 0.082721 | 0.0 | 3.68 Comm | 0.060351 | 0.060351 | 0.060351 | 0.0 | 2.69 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.05 Other | | 0.2476 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088893 -507.66328 -507.66328 -216.63643 459.68454 51.523029 -1161.1169 -507.66328 0 1088900 -507.66745 -507.66745 151.87661 130.75252 78.894258 245.98305 -507.66745 0 1089000 -507.66932 -507.66932 -54.37659 -8.0560016 -63.028161 -92.045606 -507.66932 0 1089100 -507.66941 -507.66941 -1.6717232 -3.0974195 -0.67248121 -1.2452689 -507.66941 0 1089200 -507.66942 -507.66942 -1.0652303 -1.6786063 -0.90822037 -0.60886419 -507.66942 0 1089300 -507.66942 -507.66942 0.0097836724 0.017178598 -0.036613973 0.048786393 -507.66942 0 1089400 -507.66942 -507.66942 0.00074236893 -0.00072626008 -0.00047706042 0.0034304273 -507.66942 0 1089500 -507.66942 -507.66942 1.6797472e-05 2.0058704e-05 3.3827834e-05 -3.4941219e-06 -507.66942 0 1089600 -507.66942 -507.66942 -3.1655024e-08 -5.0212326e-07 -3.9398781e-07 8.01146e-07 -507.66942 0 1089700 -507.66942 -507.66942 9.2127889e-09 1.4752004e-08 1.0248183e-08 2.6381796e-09 -507.66942 0 1089709 -507.66942 -507.66942 -1.2281072e-08 -6.6565962e-09 -6.8022517e-09 -2.3384367e-08 -507.66942 0 Loop time of 1.58116 on 1 procs for 816 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 = -507.663280431 -507.669417258 -507.669417258 Force two-norm initial, final = 1.03379 2.21806e-11 Force max component initial, final = 0.917393 1.84774e-11 Final line search alpha, max atom move = 1 1.84774e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 81.00 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 7.81 Comm | 0.045381 | 0.045381 | 0.045381 | 0.0 | 2.87 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1303 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089709 -507.80794 -507.80794 -235.05319 396.02283 69.63029 -1170.8127 -507.80794 0 1089800 -507.81329 -507.81329 15.360079 74.579333 15.293335 -43.79243 -507.81329 0 1089900 -507.81333 -507.81333 1.8968712 -6.0183811 -0.16573677 11.874731 -507.81333 0 1090000 -507.81333 -507.81333 -7.5539645 -8.458333 -7.6971325 -6.506428 -507.81333 0 1090100 -507.81333 -507.81333 0.29021324 -1.4215588 1.2240555 1.0681431 -507.81333 0 1090200 -507.81333 -507.81333 -0.0081029295 -0.00641858 -0.019177878 0.0012876694 -507.81333 0 1090300 -507.81333 -507.81333 -2.4048891e-06 -2.2255308e-05 9.6038447e-05 -8.0997807e-05 -507.81333 0 1090400 -507.81333 -507.81333 -1.1722857e-07 1.3873626e-06 1.6467232e-06 -3.3857715e-06 -507.81333 0 1090500 -507.81333 -507.81333 5.9746621e-09 5.9431685e-08 -2.6214844e-08 -1.5292855e-08 -507.81333 0 1090519 -507.81333 -507.81333 -1.0653716e-08 -9.4368635e-09 -9.2313539e-09 -1.3292931e-08 -507.81333 0 Loop time of 1.15893 on 1 procs for 810 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.807936848 -507.813333747 -507.813333747 Force two-norm initial, final = 1.02286 1.72005e-11 Force max component initial, final = 0.92468 1.04998e-11 Final line search alpha, max atom move = 1 1.04998e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94685 | 0.94685 | 0.94685 | 0.0 | 81.70 Neigh | 0.09131 | 0.09131 | 0.09131 | 0.0 | 7.88 Comm | 0.03268 | 0.03268 | 0.03268 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.08699 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 167 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 : 1090519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090519 -507.95131 -507.95131 -171.36416 367.36054 133.34619 -1014.7992 -507.95131 0 1090600 -507.95497 -507.95497 3.8603757 5.5415309 29.804786 -23.76519 -507.95497 0 1090700 -507.955 -507.955 -22.156339 -25.309452 -24.956489 -16.203077 -507.955 0 1090800 -507.955 -507.955 0.34357264 -0.89077196 0.11530467 1.8061852 -507.955 0 1090900 -507.955 -507.955 0.12467373 0.086041717 -0.070602684 0.35858214 -507.955 0 1091000 -507.955 -507.955 0.00030317397 0.00011578658 -0.00050126607 0.0012950014 -507.955 0 1091100 -507.955 -507.955 -1.2243558e-07 -3.7199914e-06 1.7557435e-05 -1.4204751e-05 -507.955 0 1091169 -507.955 -507.955 7.1617075e-08 -1.4705226e-06 9.0890028e-07 7.7647351e-07 -507.955 0 Loop time of 0.908775 on 1 procs for 650 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 = -507.951314922 -507.955004301 -507.955004301 Force two-norm initial, final = 0.896098 1.49807e-09 Force max component initial, final = 0.801215 1.16059e-09 Final line search alpha, max atom move = 1 1.16059e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72208 | 0.72208 | 0.72208 | 0.0 | 79.46 Neigh | 0.076375 | 0.076375 | 0.076375 | 0.0 | 8.40 Comm | 0.026146 | 0.026146 | 0.026146 | 0.0 | 2.88 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.11 Other | | 0.08303 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 144 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 : 1091169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091169 -508.0828 -508.0828 -214.78083 196.65904 154.99288 -995.9944 -508.0828 0 1091200 -508.08586 -508.08586 -160.95277 -118.79789 -178.38358 -185.67682 -508.08586 0 1091300 -508.08618 -508.08618 -16.867809 -22.804058 -14.308052 -13.491315 -508.08618 0 1091400 -508.08618 -508.08618 -3.4354729 -4.4163724 -5.557082 -0.33296417 -508.08618 0 1091500 -508.08618 -508.08618 1.6690074 2.1184904 0.31881627 2.5697156 -508.08618 0 1091600 -508.08618 -508.08618 0.23454762 0.19127448 0.39315556 0.11921281 -508.08618 0 1091700 -508.08618 -508.08618 -0.036782587 -0.13847217 0.26287197 -0.23474756 -508.08618 0 1091800 -508.08618 -508.08618 0.0037166529 -0.0042484615 -0.0024595859 0.017858006 -508.08618 0 1091900 -508.08618 -508.08618 -6.7653571e-06 -0.00017184402 0.00014915347 2.3944791e-06 -508.08618 0 1092000 -508.08618 -508.08618 -1.1730734e-06 -1.333169e-06 -1.2575593e-06 -9.2849191e-07 -508.08618 0 1092100 -508.08618 -508.08618 7.6273747e-10 1.9761883e-08 -1.9666316e-09 -1.5507039e-08 -508.08618 0 1092144 -508.08618 -508.08618 2.3667636e-09 9.9236915e-09 1.3759537e-09 -4.1993543e-09 -508.08618 0 Loop time of 1.6365 on 1 procs for 975 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082796533 -508.086183016 -508.086183016 Force two-norm initial, final = 0.846438 8.969e-12 Force max component initial, final = 0.786213 7.83103e-12 Final line search alpha, max atom move = 1 7.83103e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 82.15 Neigh | 0.068806 | 0.068806 | 0.068806 | 0.0 | 4.20 Comm | 0.058451 | 0.058451 | 0.058451 | 0.0 | 3.57 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.07 Other | | 0.1635 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092144 -508.20054 -508.20054 -318.23248 -83.743901 161.99657 -1032.9501 -508.20054 0 1092200 -508.20383 -508.20383 2.4467331 36.636795 19.864827 -49.161423 -508.20383 0 1092300 -508.20395 -508.20395 11.660224 -11.71814 4.6819422 42.016868 -508.20395 0 1092400 -508.20397 -508.20397 10.291601 6.8131218 7.4056908 16.655991 -508.20397 0 1092500 -508.20397 -508.20397 0.32873741 0.26600418 0.21215303 0.50805503 -508.20397 0 1092600 -508.20397 -508.20397 -0.36883386 -0.39501043 -0.63317657 -0.078314589 -508.20397 0 1092700 -508.20397 -508.20397 -0.081653632 -0.13613882 -0.034888846 -0.073933228 -508.20397 0 1092800 -508.20397 -508.20397 -0.0054754225 -0.0068604166 -0.004721433 -0.0048444178 -508.20397 0 1092900 -508.20397 -508.20397 -6.4085529e-05 -0.00058968172 -0.0018564636 0.0022538887 -508.20397 0 1093000 -508.20397 -508.20397 6.10644e-07 6.2113351e-07 6.1855797e-07 5.9224051e-07 -508.20397 0 1093100 -508.20397 -508.20397 -2.580832e-08 -7.4197941e-08 3.4882285e-08 -3.8109305e-08 -508.20397 0 1093200 -508.20397 -508.20397 1.9699609e-08 2.3241014e-08 4.9533305e-09 3.0904481e-08 -508.20397 0 1093291 -508.20397 -508.20397 -1.934497e-10 -5.4144912e-09 5.915511e-10 4.242591e-09 -508.20397 0 Loop time of 1.69017 on 1 procs for 1147 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 = -508.200539128 -508.20397408 -508.20397408 Force two-norm initial, final = 0.86245 5.74582e-12 Force max component initial, final = 0.81522 4.2721e-12 Final line search alpha, max atom move = 1 4.2721e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2435 | 1.2435 | 0.0 | 73.57 Neigh | 0.25348 | 0.25348 | 0.25348 | 0.0 | 15.00 Comm | 0.067659 | 0.067659 | 0.067659 | 0.0 | 4.00 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.07 Other | | 0.1241 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 295 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093291 -508.30154 -508.30154 -328.38563 -337.39309 244.10441 -891.86821 -508.30154 0 1093300 -508.30338 -508.30338 200.24058 557.34189 -123.9759 167.35574 -508.30338 0 1093400 -508.30383 -508.30383 17.682546 26.520489 25.236372 1.2907786 -508.30383 0 1093500 -508.30388 -508.30388 9.4836823 13.550093 13.039687 1.8612675 -508.30388 0 1093600 -508.30388 -508.30388 -2.1698688 -1.3128877 -0.98553458 -4.2111842 -508.30388 0 1093700 -508.30388 -508.30388 0.35394616 0.73842311 0.61494977 -0.29153441 -508.30388 0 1093800 -508.30388 -508.30388 -0.15159054 -0.27693565 0.17299911 -0.35083507 -508.30388 0 1093900 -508.30388 -508.30388 -0.028533249 -0.15270859 -0.058507419 0.12561626 -508.30388 0 1094000 -508.30388 -508.30388 0.0093174429 -0.0053630103 -0.030138684 0.063454024 -508.30388 0 1094100 -508.30388 -508.30388 1.2877932e-07 1.0182826e-06 -1.2411612e-06 6.0921651e-07 -508.30388 0 1094200 -508.30388 -508.30388 3.045523e-08 3.3240141e-08 4.92426e-08 8.8829493e-09 -508.30388 0 1094237 -508.30388 -508.30388 -2.2003226e-09 -2.9791647e-09 2.6358286e-09 -6.2576318e-09 -508.30388 0 Loop time of 2.57514 on 1 procs for 946 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.301543884 -508.303883858 -508.303883858 Force two-norm initial, final = 0.801707 8.63941e-12 Force max component initial, final = 0.703704 4.93773e-12 Final line search alpha, max atom move = 1 4.93773e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9606 | 1.9606 | 1.9606 | 0.0 | 76.14 Neigh | 0.3513 | 0.3513 | 0.3513 | 0.0 | 13.64 Comm | 0.087527 | 0.087527 | 0.087527 | 0.0 | 3.40 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.05 Other | | 0.1743 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 362 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094237 -508.37776 -508.37776 -250.54666 -512.75907 351.0808 -589.96171 -508.37776 0 1094300 -508.37874 -508.37874 -19.986764 -9.3574846 -59.50619 8.903383 -508.37874 0 1094400 -508.37875 -508.37875 -0.22734101 -0.52650086 0.28422423 -0.43974641 -508.37875 0 1094500 -508.37875 -508.37875 -0.011734717 0.0083365908 -0.050114972 0.0065742304 -508.37875 0 1094600 -508.37875 -508.37875 0.0049100281 0.0025609876 0.010049731 0.0021193662 -508.37875 0 1094700 -508.37875 -508.37875 -5.2001411e-08 -9.2107842e-07 2.0542604e-07 5.5964815e-07 -508.37875 0 1094800 -508.37875 -508.37875 9.2963783e-09 -2.0268782e-08 1.6016463e-08 3.2141454e-08 -508.37875 0 1094883 -508.37875 -508.37875 2.2182299e-09 2.4859479e-09 2.6401442e-09 1.5285975e-09 -508.37875 0 Loop time of 1.23371 on 1 procs for 646 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 = -508.377764685 -508.378752142 -508.378752142 Force two-norm initial, final = 0.687216 3.42572e-12 Force max component initial, final = 0.465392 2.08189e-12 Final line search alpha, max atom move = 1 2.08189e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 86.41 Neigh | 0.020546 | 0.020546 | 0.020546 | 0.0 | 1.67 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 1.77 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.1244 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094883 -508.42288 -508.42288 -123.18457 -578.77364 434.99307 -225.77314 -508.42288 0 1094900 -508.42309 -508.42309 22.616271 16.103666 21.841813 29.903336 -508.42309 0 1095000 -508.42311 -508.42311 0.50484567 5.8682199 1.9589252 -6.3126081 -508.42311 0 1095100 -508.42312 -508.42312 -0.81190751 1.1310975 1.1740813 -4.7409013 -508.42312 0 1095200 -508.42312 -508.42312 -0.53688565 0.0043164204 1.5388644 -3.1538378 -508.42312 0 1095300 -508.42312 -508.42312 -0.016162936 0.022185164 -0.021512068 -0.049161903 -508.42312 0 1095400 -508.42312 -508.42312 -0.00026881801 -0.00060938738 2.5657356e-05 -0.000222724 -508.42312 0 1095500 -508.42312 -508.42312 1.5089206e-06 5.0466353e-06 4.3895776e-06 -4.909451e-06 -508.42312 0 1095600 -508.42312 -508.42312 -1.503162e-08 1.9269923e-08 -8.1645814e-09 -5.6200203e-08 -508.42312 0 1095700 -508.42312 -508.42312 -7.044357e-09 -5.623997e-09 -1.2292272e-08 -3.2168021e-09 -508.42312 0 1095782 -508.42312 -508.42312 6.4294883e-09 1.0589538e-08 9.3003758e-09 -6.0144917e-10 -508.42312 0 Loop time of 2.28739 on 1 procs for 899 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.42287808 -508.423116565 -508.423116565 Force two-norm initial, final = 0.59983 1.14144e-11 Force max component initial, final = 0.456498 8.35393e-12 Final line search alpha, max atom move = 1 8.35393e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8679 | 1.8679 | 1.8679 | 0.0 | 81.66 Neigh | 0.11242 | 0.11242 | 0.11242 | 0.0 | 4.91 Comm | 0.032571 | 0.032571 | 0.032571 | 0.0 | 1.42 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.05 Other | | 0.2731 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095782 -508.43518 -508.43518 18.202268 -542.61598 486.32976 110.89302 -508.43518 0 1095800 -508.43536 -508.43536 0.12578301 19.236455 -2.3853111 -16.473795 -508.43536 0 1095900 -508.43537 -508.43537 4.0873775 4.9958869 2.4494416 4.816804 -508.43537 0 1096000 -508.43537 -508.43537 -0.57231655 -0.76229377 -0.46517895 -0.48947694 -508.43537 0 1096100 -508.43537 -508.43537 -0.071265986 -0.054969252 0.089456587 -0.24828529 -508.43537 0 1096200 -508.43537 -508.43537 -0.030445052 -0.031204374 -0.027472979 -0.032657805 -508.43537 0 1096300 -508.43537 -508.43537 -4.7605539e-06 0.00017725107 -0.00016933492 -2.2197818e-05 -508.43537 0 1096358 -508.43537 -508.43537 -1.1918806e-06 -9.0164328e-06 2.0675422e-06 3.3732488e-06 -508.43537 0 Loop time of 1.33456 on 1 procs for 576 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 = -508.43517823 -508.435366245 -508.435366245 Force two-norm initial, final = 0.582755 7.78448e-09 Force max component initial, final = 0.427949 7.11311e-09 Final line search alpha, max atom move = 1 7.11311e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 89.22 Neigh | 0.018961 | 0.018961 | 0.018961 | 0.0 | 1.42 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 1.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.1058 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096358 -508.41649 -508.41649 117.87063 -486.94211 511.43224 329.12176 -508.41649 0 1096400 -508.41689 -508.41689 -22.556004 -26.330561 -10.526956 -30.810496 -508.41689 0 1096500 -508.4169 -508.4169 0.056882286 0.062612975 -0.10804712 0.216081 -508.4169 0 1096600 -508.4169 -508.4169 -0.16602449 -0.25499202 -0.11228333 -0.13079814 -508.4169 0 1096700 -508.4169 -508.4169 0.055047665 0.01938086 0.096947577 0.048814558 -508.4169 0 1096800 -508.4169 -508.4169 -0.0012438561 -0.00231462 -0.0025167625 0.0010998141 -508.4169 0 1096900 -508.4169 -508.4169 -2.7877175e-06 4.1793492e-05 -4.6463249e-05 -3.6933954e-06 -508.4169 0 1097000 -508.4169 -508.4169 1.377005e-08 3.2716744e-08 1.5428596e-08 -6.8351912e-09 -508.4169 0 1097061 -508.4169 -508.4169 1.6192825e-09 4.438133e-09 5.3644614e-10 -1.1673156e-10 -508.4169 0 Loop time of 1.37931 on 1 procs for 703 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 = -508.416491762 -508.416898921 -508.416898921 Force two-norm initial, final = 0.619354 4.95137e-12 Force max component initial, final = 0.403359 3.50147e-12 Final line search alpha, max atom move = 1 3.50147e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.184 | 1.184 | 1.184 | 0.0 | 85.84 Neigh | 0.035651 | 0.035651 | 0.035651 | 0.0 | 2.58 Comm | 0.039787 | 0.039787 | 0.039787 | 0.0 | 2.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.06 Other | | 0.1189 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097061 -508.36953 -508.36953 152.54454 -463.44487 515.33923 405.73925 -508.36953 0 1097100 -508.37 -508.37 -35.16139 -71.31647 -10.758901 -23.408798 -508.37 0 1097200 -508.37001 -508.37001 0.52770247 0.18380722 -0.060797424 1.4600976 -508.37001 0 1097300 -508.37001 -508.37001 -0.13446946 -0.38461283 0.10557415 -0.1243697 -508.37001 0 1097400 -508.37001 -508.37001 -0.05882132 0.032325807 -0.21000978 0.0012200122 -508.37001 0 1097477 -508.37001 -508.37001 -0.006914826 -0.0069336972 -0.0068399428 -0.0069708381 -508.37001 0 Loop time of 0.565193 on 1 procs for 416 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 = -508.36953296 -508.370008489 -508.370008489 Force two-norm initial, final = 0.63893 1.4049e-05 Force max component initial, final = 0.406467 5.49797e-06 Final line search alpha, max atom move = 1 5.49797e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4608 | 0.4608 | 0.4608 | 0.0 | 81.53 Neigh | 0.047477 | 0.047477 | 0.047477 | 0.0 | 8.40 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 2.45 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.0425 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097477 -508.29791 -508.29791 162.54928 -439.45585 498.15275 428.95095 -508.29791 0 1097500 -508.29835 -508.29835 -6.0411308 -3.9837608 -6.367577 -7.7720545 -508.29835 0 1097600 -508.29839 -508.29839 0.37267824 0.36359415 0.45939286 0.2950477 -508.29839 0 1097700 -508.29839 -508.29839 0.028438967 0.29641003 -0.13781977 -0.073273361 -508.29839 0 1097800 -508.29839 -508.29839 -0.044889999 -0.063581314 -0.0070392142 -0.06404947 -508.29839 0 1097900 -508.29839 -508.29839 -0.00037676415 -0.00023143708 -0.00052143875 -0.00037741663 -508.29839 0 1098000 -508.29839 -508.29839 1.9611122e-08 3.6826583e-08 6.8840468e-08 -4.6833684e-08 -508.29839 0 1098100 -508.29839 -508.29839 1.0932346e-08 9.337987e-09 1.042683e-08 1.3032222e-08 -508.29839 0 1098141 -508.29839 -508.29839 1.7756918e-09 -4.4639131e-09 5.9665711e-09 3.8244173e-09 -508.29839 0 Loop time of 1.1114 on 1 procs for 664 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 = -508.297910201 -508.298391491 -508.298391491 Force two-norm initial, final = 0.629173 7.59961e-12 Force max component initial, final = 0.392944 4.70586e-12 Final line search alpha, max atom move = 1 4.70586e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98717 | 0.98717 | 0.98717 | 0.0 | 88.82 Neigh | 0.014532 | 0.014532 | 0.014532 | 0.0 | 1.31 Comm | 0.02241 | 0.02241 | 0.02241 | 0.0 | 2.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.08633 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098141 -508.20986 -508.20986 226.14422 -313.53525 458.52431 533.44359 -508.20986 0 1098200 -508.21063 -508.21063 0.68579838 -7.1404798 25.10713 -15.909255 -508.21063 0 1098300 -508.21064 -508.21064 0.40972132 -1.4153876 -0.31413218 2.9586837 -508.21064 0 1098400 -508.21064 -508.21064 -0.21398059 -1.8927385 -0.55318474 1.8039815 -508.21064 0 1098500 -508.21064 -508.21064 0.064561271 0.14674226 -0.046007281 0.092948836 -508.21064 0 1098600 -508.21064 -508.21064 -0.0078441674 -0.016410479 -0.017564619 0.010442596 -508.21064 0 1098700 -508.21064 -508.21064 -8.085134e-06 5.3240603e-05 -0.00013704725 5.955124e-05 -508.21064 0 1098800 -508.21064 -508.21064 5.2303354e-07 6.4366602e-07 -1.3599918e-07 1.0614338e-06 -508.21064 0 1098900 -508.21064 -508.21064 -1.9792384e-09 1.859043e-08 2.3360383e-08 -4.7888528e-08 -508.21064 0 1098962 -508.21064 -508.21064 -1.867269e-09 -3.2968792e-09 -1.426311e-09 -8.7861687e-10 -508.21064 0 Loop time of 1.18382 on 1 procs for 821 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 = -508.209863794 -508.210643448 -508.210643448 Force two-norm initial, final = 0.617765 3.45789e-12 Force max component initial, final = 0.420821 2.60169e-12 Final line search alpha, max atom move = 1 2.60169e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 86.75 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 2.54 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 2.25 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.08 Other | | 0.09897 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098962 -508.12115 -508.12115 352.927 -55.596579 397.20279 717.17478 -508.12115 0 1099000 -508.12272 -508.12272 -5.1563671 -5.911485 -5.8426362 -3.7149802 -508.12272 0 1099100 -508.12279 -508.12279 0.7711083 1.9856031 0.26350704 0.064214739 -508.12279 0 1099200 -508.12279 -508.12279 0.26590924 0.6625196 0.14825222 -0.01304409 -508.12279 0 1099300 -508.12279 -508.12279 0.20527988 0.24232947 0.28650237 0.087007786 -508.12279 0 1099400 -508.12279 -508.12279 -0.0059110593 -0.011392656 0.00032097061 -0.0066614925 -508.12279 0 1099500 -508.12279 -508.12279 -2.5217128e-06 1.1261147e-06 7.2211796e-07 -9.4133709e-06 -508.12279 0 1099600 -508.12279 -508.12279 3.5845943e-08 4.3821085e-08 2.9771276e-08 3.3945468e-08 -508.12279 0 1099667 -508.12279 -508.12279 -5.8629053e-09 -4.9736364e-09 -7.0441489e-09 -5.5709307e-09 -508.12279 0 Loop time of 1.11216 on 1 procs for 705 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.121152996 -508.122789739 -508.122789739 Force two-norm initial, final = 0.669517 1.09108e-11 Force max component initial, final = 0.565844 5.55868e-12 Final line search alpha, max atom move = 1 5.55868e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97969 | 0.97969 | 0.97969 | 0.0 | 88.09 Neigh | 0.034087 | 0.034087 | 0.034087 | 0.0 | 3.06 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 2.20 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.07299 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099667 -508.04797 -508.04797 344.63937 51.088171 311.68554 671.14441 -508.04797 0 1099700 -508.04941 -508.04941 6.5265584 28.852439 -28.427863 19.155099 -508.04941 0 1099800 -508.04952 -508.04952 -1.8605595 -2.0071914 -1.1465732 -2.4279139 -508.04952 0 1099900 -508.04952 -508.04952 1.6828334 1.1403152 1.9399134 1.9682715 -508.04952 0 1100000 -508.04952 -508.04952 -0.27055549 -0.49791719 -0.80345751 0.48970823 -508.04952 0 1100100 -508.04952 -508.04952 -0.0059860343 -0.044999116 -0.031483846 0.058524859 -508.04952 0 1100200 -508.04952 -508.04952 -4.093271e-05 -1.1953121e-05 2.9253043e-05 -0.00014009805 -508.04952 0 1100300 -508.04952 -508.04952 -1.6214711e-06 -1.5278074e-06 -9.9679298e-07 -2.339813e-06 -508.04952 0 1100400 -508.04952 -508.04952 1.0557907e-08 1.22961e-08 1.8417467e-08 9.6015313e-10 -508.04952 0 1100425 -508.04952 -508.04952 -4.7502167e-09 -1.5931228e-08 -7.0831756e-09 8.7637532e-09 -508.04952 0 Loop time of 1.44673 on 1 procs for 758 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 = -508.047966949 -508.049518165 -508.049518165 Force two-norm initial, final = 0.607337 1.56212e-11 Force max component initial, final = 0.52966 1.25759e-11 Final line search alpha, max atom move = 1 1.25759e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 85.95 Neigh | 0.036523 | 0.036523 | 0.036523 | 0.0 | 2.52 Comm | 0.026359 | 0.026359 | 0.026359 | 0.0 | 1.82 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.07 Other | | 0.1393 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100425 -507.99429 -507.99429 219.94991 -1.4615807 208.84511 452.4662 -507.99429 0 1100500 -507.99501 -507.99501 8.0655843 16.120909 10.508093 -2.4322497 -507.99501 0 1100600 -507.99503 -507.99503 2.5887497 3.8519164 -1.0970848 5.0114175 -507.99503 0 1100700 -507.99503 -507.99503 0.64608608 2.7538237 -1.3674641 0.55189857 -507.99503 0 1100800 -507.99503 -507.99503 -0.018259178 -0.20186148 0.20502644 -0.057942501 -507.99503 0 1100900 -507.99503 -507.99503 -0.0002169568 0.00037662676 0.00019036671 -0.0012178639 -507.99503 0 1101000 -507.99503 -507.99503 -2.3771147e-05 -0.00027120243 -0.00011175164 0.00031164063 -507.99503 0 1101100 -507.99503 -507.99503 2.5352874e-07 4.6457281e-07 3.0715384e-07 -1.1140437e-08 -507.99503 0 1101200 -507.99503 -507.99503 1.4142389e-07 5.9823024e-08 3.936718e-08 3.2508148e-07 -507.99503 0 1101300 -507.99503 -507.99503 2.0945357e-08 3.3854899e-10 3.8457216e-08 2.4040307e-08 -507.99503 0 1101316 -507.99503 -507.99503 5.6332699e-10 -2.3038344e-09 -4.7744929e-09 8.7683083e-09 -507.99503 0 Loop time of 2.19966 on 1 procs for 891 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 = -507.99429335 -507.995028319 -507.995028319 Force two-norm initial, final = 0.408216 1.00168e-11 Force max component initial, final = 0.357175 6.92187e-12 Final line search alpha, max atom move = 1 6.92187e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8792 | 1.8792 | 1.8792 | 0.0 | 85.43 Neigh | 0.12609 | 0.12609 | 0.12609 | 0.0 | 5.73 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 2.45 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.1393 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101316 -507.95933 -507.95933 81.954521 -66.687693 100.5506 212.00065 -507.95933 0 1101400 -507.9595 -507.9595 -1.1772777 -0.027519576 2.216658 -5.7209715 -507.9595 0 1101500 -507.9595 -507.9595 0.34222734 0.082789264 0.62748285 0.3164099 -507.9595 0 1101600 -507.9595 -507.9595 0.10715294 0.1575639 0.40567818 -0.24178327 -507.9595 0 1101700 -507.9595 -507.9595 0.7820556 1.0607296 0.64407365 0.64136357 -507.9595 0 1101800 -507.9595 -507.9595 0.028670336 0.13278113 0.0031595749 -0.049929698 -507.9595 0 1101801 -507.9595 -507.9595 -0.048185726 -0.026282964 -0.069201761 -0.049072453 -507.9595 0 Loop time of 1.08032 on 1 procs for 485 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 = -507.959327761 -507.95949647 -507.95949647 Force two-norm initial, final = 0.19897 7.56642e-05 Force max component initial, final = 0.167383 5.46402e-05 Final line search alpha, max atom move = 1 5.46402e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92095 | 0.92095 | 0.92095 | 0.0 | 85.25 Neigh | 0.024661 | 0.024661 | 0.024661 | 0.0 | 2.28 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 2.86 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.1032 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101801 -507.94271 -507.94271 -30.422752 -68.791248 -11.630697 -10.846312 -507.94271 0 1101900 -507.94273 -507.94273 -0.28009226 -0.91588435 -2.4963152 2.5719228 -507.94273 0 1102000 -507.94273 -507.94273 -0.28859813 0.11760386 0.28362772 -1.267026 -507.94273 0 1102100 -507.94273 -507.94273 -0.14228199 -0.38214609 0.054074882 -0.098774781 -507.94273 0 1102200 -507.94273 -507.94273 -0.00054244309 0.0046771058 0.0059370209 -0.012241456 -507.94273 0 1102300 -507.94273 -507.94273 0.00016517326 0.0004330632 -0.00033245437 0.00039491094 -507.94273 0 1102400 -507.94273 -507.94273 2.4651014e-06 2.2878972e-05 -2.6484023e-05 1.1000356e-05 -507.94273 0 1102500 -507.94273 -507.94273 6.2407825e-08 1.2543741e-07 -1.2724643e-07 1.890325e-07 -507.94273 0 1102512 -507.94273 -507.94273 -1.570529e-09 -1.0978682e-07 -1.9503655e-07 3.0011178e-07 -507.94273 0 Loop time of 1.16564 on 1 procs for 711 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 = -507.942710559 -507.942731668 -507.942731668 Force two-norm initial, final = 0.0590267 2.96275e-10 Force max component initial, final = 0.0543175 2.36962e-10 Final line search alpha, max atom move = 1 2.36962e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 86.89 Neigh | 0.0051427 | 0.0051427 | 0.0051427 | 0.0 | 0.44 Comm | 0.023089 | 0.023089 | 0.023089 | 0.0 | 1.98 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.1236 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102512 -507.94562 -507.94562 -134.24317 -72.678816 -119.5688 -210.48189 -507.94562 0 1102600 -507.9459 -507.9459 -9.389575 -20.115812 -8.8982205 0.84530761 -507.9459 0 1102700 -507.9459 -507.9459 1.9174266 1.1943132 0.015985628 4.5419811 -507.9459 0 1102800 -507.9459 -507.9459 -2.5167033 -4.0594706 -2.1813818 -1.3092574 -507.9459 0 1102900 -507.9459 -507.9459 0.54420058 0.26618737 1.4458296 -0.079415226 -507.9459 0 1103000 -507.9459 -507.9459 -0.00027007078 0.00091500562 -0.0019260869 0.00020086892 -507.9459 0 1103100 -507.9459 -507.9459 2.0143518e-05 4.1567542e-05 -9.5991416e-05 0.00011485443 -507.9459 0 1103200 -507.9459 -507.9459 6.2512545e-06 4.96426e-06 9.633073e-06 4.1564305e-06 -507.9459 0 1103300 -507.9459 -507.9459 -1.3536153e-07 -1.042339e-07 -1.6533596e-07 -1.3651473e-07 -507.9459 0 1103384 -507.9459 -507.9459 -8.765602e-09 -6.1361156e-09 -1.1460787e-08 -8.6999031e-09 -507.9459 0 Loop time of 1.65356 on 1 procs for 872 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 = -507.945619942 -507.94590054 -507.94590054 Force two-norm initial, final = 0.211509 1.65742e-11 Force max component initial, final = 0.166192 9.04816e-12 Final line search alpha, max atom move = 1 9.04816e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 82.36 Neigh | 0.12084 | 0.12084 | 0.12084 | 0.0 | 7.31 Comm | 0.042936 | 0.042936 | 0.042936 | 0.0 | 2.60 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.1269 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103384 -507.97001 -507.97001 -225.17096 -80.331904 -220.89002 -374.29095 -507.97001 0 1103400 -507.97074 -507.97074 8.5193191 17.630901 -6.3333948 14.260451 -507.97074 0 1103500 -507.97087 -507.97087 11.219394 15.296854 8.7879803 9.5733484 -507.97087 0 1103600 -507.97087 -507.97087 1.7971351 1.4964441 2.3969767 1.4979846 -507.97087 0 1103700 -507.97087 -507.97087 1.7681582 3.0055168 1.4687491 0.83020858 -507.97087 0 1103800 -507.97087 -507.97087 0.37084887 0.23475088 0.38179307 0.49600267 -507.97087 0 1103900 -507.97087 -507.97087 -0.0070121277 -0.0038602255 -0.0019436049 -0.015232553 -507.97087 0 1104000 -507.97087 -507.97087 0.00046837949 0.00079625621 -0.00026740312 0.00087628537 -507.97087 0 1104100 -507.97087 -507.97087 -1.2412212e-06 0.00012096487 -0.0001294812 4.7926602e-06 -507.97087 0 1104200 -507.97087 -507.97087 -4.3786764e-08 1.8128767e-07 -9.9288357e-08 -2.133596e-07 -507.97087 0 1104206 -507.97087 -507.97087 7.327838e-09 1.0713618e-08 1.573844e-08 -4.468544e-09 -507.97087 0 Loop time of 1.37641 on 1 procs for 822 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 = -507.970005646 -507.970871461 -507.970871461 Force two-norm initial, final = 0.369656 2.41359e-11 Force max component initial, final = 0.295496 1.24228e-11 Final line search alpha, max atom move = 1 1.24228e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1774 | 1.1774 | 1.1774 | 0.0 | 85.54 Neigh | 0.066927 | 0.066927 | 0.066927 | 0.0 | 4.86 Comm | 0.039367 | 0.039367 | 0.039367 | 0.0 | 2.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.09171 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104206 -508.01603 -508.01603 -268.14677 -24.940806 -313.88854 -465.61097 -508.01603 0 1104300 -508.01743 -508.01743 -5.3489906 -3.9658903 -8.8941564 -3.1869251 -508.01743 0 1104400 -508.01743 -508.01743 2.2910942 1.9390325 2.8848898 2.0493603 -508.01743 0 1104500 -508.01743 -508.01743 1.3116319 1.8249751 0.90449495 1.2054256 -508.01743 0 1104600 -508.01743 -508.01743 0.369259 0.38893899 0.38781843 0.33101957 -508.01743 0 1104700 -508.01743 -508.01743 -6.9824574e-05 -0.00029426897 0.0008673583 -0.00078256305 -508.01743 0 1104711 -508.01743 -508.01743 -0.0046595353 -0.010778758 -0.0030127455 -0.00018710268 -508.01743 0 Loop time of 0.53603 on 1 procs for 505 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 = -508.016032984 -508.017429984 -508.017429984 Force two-norm initial, final = 0.471174 8.97763e-06 Force max component initial, final = 0.367511 8.5056e-06 Final line search alpha, max atom move = 1 8.5056e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.443 | 0.443 | 0.443 | 0.0 | 82.64 Neigh | 0.02286 | 0.02286 | 0.02286 | 0.0 | 4.26 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 5.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.09 Other | | 0.04224 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104711 -508.0769 -508.0769 -140.8521 262.11049 -388.68698 -295.97982 -508.0769 0 1104800 -508.07768 -508.07768 2.5513067 -0.9069128 10.117562 -1.5567288 -508.07768 0 1104900 -508.07768 -508.07768 0.66628645 0.090274116 2.6263405 -0.71775527 -508.07768 0 1105000 -508.07768 -508.07768 -0.057220877 -2.0194861 0.065393463 1.78243 -508.07768 0 1105100 -508.07768 -508.07768 -0.034657583 -0.28327206 -0.071034247 0.25033356 -508.07768 0 1105200 -508.07768 -508.07768 0.25658782 0.25353824 0.18180086 0.33442437 -508.07768 0 1105300 -508.07768 -508.07768 0.030361658 0.014511719 0.0027230987 0.073850156 -508.07768 0 1105400 -508.07768 -508.07768 0.0041789089 0.018622132 -0.01419466 0.0081092551 -508.07768 0 1105500 -508.07768 -508.07768 1.4648998e-05 0.00055545126 -0.00046689841 -4.4605859e-05 -508.07768 0 1105600 -508.07768 -508.07768 2.0558527e-07 -6.7324799e-08 1.1489728e-07 5.6918333e-07 -508.07768 0 1105684 -508.07768 -508.07768 2.2420419e-09 3.2225859e-10 1.3225403e-09 5.0813269e-09 -508.07768 0 Loop time of 1.31554 on 1 procs for 973 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 = -508.076900155 -508.077683956 -508.077683956 Force two-norm initial, final = 0.455675 7.72412e-12 Force max component initial, final = 0.306715 4.00966e-12 Final line search alpha, max atom move = 1 4.00966e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 87.92 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 1.08 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 2.09 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.08 Other | | 0.116 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105684 -508.13544 -508.13544 20.599059 557.31542 -447.64728 -47.870962 -508.13544 0 1105700 -508.13569 -508.13569 -0.083562439 1.1884568 -6.5174733 5.0783292 -508.13569 0 1105800 -508.13569 -508.13569 0.8779764 0.55644272 1.0862018 0.99128465 -508.13569 0 1105900 -508.13569 -508.13569 -0.1557439 -0.12126972 -0.2718834 -0.074078585 -508.13569 0 1106000 -508.13569 -508.13569 -0.22207797 -0.48049582 -0.28884968 0.10311158 -508.13569 0 1106100 -508.13569 -508.13569 -0.02277883 -0.09897704 0.0029752397 0.027665312 -508.13569 0 1106200 -508.13569 -508.13569 -0.13029485 -0.15894772 -0.13253106 -0.099405753 -508.13569 0 1106300 -508.13569 -508.13569 -0.00033180725 -0.0004322524 -0.0042998935 0.0037367242 -508.13569 0 1106400 -508.13569 -508.13569 0.00052914231 0.00054665856 0.0010995578 -5.8789443e-05 -508.13569 0 1106500 -508.13569 -508.13569 -1.430852e-06 -9.5019803e-07 -2.0167337e-06 -1.3256242e-06 -508.13569 0 1106596 -508.13569 -508.13569 5.1723829e-09 -2.8414331e-08 3.4030252e-09 4.0528455e-08 -508.13569 0 Loop time of 1.79247 on 1 procs for 912 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.135435928 -508.135689601 -508.135689601 Force two-norm initial, final = 0.569218 4.19484e-11 Force max component initial, final = 0.439722 3.19778e-11 Final line search alpha, max atom move = 1 3.19778e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5732 | 1.5732 | 1.5732 | 0.0 | 87.77 Neigh | 0.0068049 | 0.0068049 | 0.0068049 | 0.0 | 0.38 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 3.05 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.1565 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106596 -508.17989 -508.17989 43.051641 640.88792 -489.92426 -21.80874 -508.17989 0 1106600 -508.1801 -508.1801 89.28235 80.252147 146.30454 41.290364 -508.1801 0 1106700 -508.18011 -508.18011 2.1847046 1.9466237 2.4528795 2.1546105 -508.18011 0 1106800 -508.18011 -508.18011 -0.15722145 -0.10309233 -0.15330248 -0.21526955 -508.18011 0 1106900 -508.18011 -508.18011 0.0075838707 -0.0081486878 0.0047900173 0.026110282 -508.18011 0 1107000 -508.18011 -508.18011 -2.87954e-06 -0.0022631005 -0.0029588774 0.0052133392 -508.18011 0 1107100 -508.18011 -508.18011 -3.3644153e-08 -4.3521496e-07 3.1506929e-07 1.9213217e-08 -508.18011 0 1107200 -508.18011 -508.18011 -4.6658508e-09 -1.8935224e-08 6.273711e-10 4.3103008e-09 -508.18011 0 1107239 -508.18011 -508.18011 4.1352763e-09 6.8971659e-09 4.413685e-09 1.094978e-09 -508.18011 0 Loop time of 1.1425 on 1 procs for 643 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 = -508.179885596 -508.180105944 -508.180105944 Force two-norm initial, final = 0.638779 6.79397e-12 Force max component initial, final = 0.50566 5.44025e-12 Final line search alpha, max atom move = 1 5.44025e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 90.67 Neigh | 0.0045445 | 0.0045445 | 0.0045445 | 0.0 | 0.40 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.61 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.07 Other | | 0.08278 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107239 -508.20557 -508.20557 -12.009954 609.0012 -515.02956 -130.00151 -508.20557 0 1107300 -508.20586 -508.20586 -1.1318854 17.009781 -10.465603 -9.9398338 -508.20586 0 1107400 -508.20587 -508.20587 -0.15003504 2.6077761 -2.8073787 -0.25050254 -508.20587 0 1107500 -508.20587 -508.20587 0.67810189 1.0707116 2.3414193 -1.3778252 -508.20587 0 1107600 -508.20587 -508.20587 0.5843902 0.3684746 1.0159778 0.3687182 -508.20587 0 1107700 -508.20587 -508.20587 -0.0037039851 -0.0051654699 -0.0023861894 -0.0035602962 -508.20587 0 1107800 -508.20587 -508.20587 -0.0015283843 -0.002936756 -0.00064301408 -0.0010053828 -508.20587 0 1107900 -508.20587 -508.20587 -1.0351522e-06 -7.3730154e-06 1.3301918e-06 2.9373669e-06 -508.20587 0 1108000 -508.20587 -508.20587 2.2708958e-06 1.5552245e-06 2.0025255e-06 3.2549373e-06 -508.20587 0 1108100 -508.20587 -508.20587 5.0044618e-09 1.0186113e-08 3.043065e-09 1.784207e-09 -508.20587 0 1108148 -508.20587 -508.20587 2.0718773e-09 1.2308648e-10 4.2198653e-09 1.8726802e-09 -508.20587 0 Loop time of 1.30563 on 1 procs for 909 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.205574278 -508.205868569 -508.205868569 Force two-norm initial, final = 0.640271 4.41901e-12 Force max component initial, final = 0.480508 3.33029e-12 Final line search alpha, max atom move = 1 3.33029e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 88.50 Neigh | 0.031112 | 0.031112 | 0.031112 | 0.0 | 2.38 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 1.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.09199 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108148 -508.21055 -508.21055 -57.652044 554.347 -521.34325 -205.95988 -508.21055 0 1108200 -508.21086 -508.21086 1.5948368 11.059325 -4.1711327 -2.1036821 -508.21086 0 1108300 -508.21087 -508.21087 2.5395593 2.990971 3.1607214 1.4669857 -508.21087 0 1108400 -508.21087 -508.21087 -1.002602 -0.53109116 -0.26791155 -2.2088032 -508.21087 0 1108500 -508.21087 -508.21087 0.034791936 -0.29920474 0.21478437 0.18879618 -508.21087 0 1108517 -508.21087 -508.21087 -0.1297375 -0.20821715 -0.13864887 -0.042346485 -508.21087 0 Loop time of 0.516398 on 1 procs for 369 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 = -508.21055249 -508.210866748 -508.210866748 Force two-norm initial, final = 0.624328 0.000204983 Force max component initial, final = 0.43737 0.000164219 Final line search alpha, max atom move = 1 0.000164219 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39335 | 0.39335 | 0.39335 | 0.0 | 76.17 Neigh | 0.041219 | 0.041219 | 0.041219 | 0.0 | 7.98 Comm | 0.013106 | 0.013106 | 0.013106 | 0.0 | 2.54 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.06816 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108517 -508.19318 -508.19318 -51.917778 506.49173 -508.01803 -154.22704 -508.19318 0 1108600 -508.19335 -508.19335 0.18564158 1.110125 -0.76006475 0.20686452 -508.19335 0 1108700 -508.19335 -508.19335 0.025653789 -0.21425305 -0.14101056 0.43222498 -508.19335 0 1108800 -508.19335 -508.19335 -0.0067163948 -0.0086942321 -0.005022813 -0.0064321393 -508.19335 0 1108900 -508.19335 -508.19335 -3.2286242e-06 -3.7472102e-07 -5.0757568e-06 -4.2353948e-06 -508.19335 0 1109000 -508.19335 -508.19335 -2.8254674e-08 -3.0543111e-07 1.287738e-07 9.1893284e-08 -508.19335 0 1109100 -508.19335 -508.19335 3.5191206e-09 -8.4606361e-09 1.4314094e-08 4.7039038e-09 -508.19335 0 1109153 -508.19335 -508.19335 -3.3126468e-11 -1.9355106e-09 9.0466774e-10 9.3146343e-10 -508.19335 0 Loop time of 0.911025 on 1 procs for 636 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 = -508.193184675 -508.193349535 -508.193349535 Force two-norm initial, final = 0.579325 2.20129e-12 Force max component initial, final = 0.400789 1.52648e-12 Final line search alpha, max atom move = 1 1.52648e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74908 | 0.74908 | 0.74908 | 0.0 | 82.22 Neigh | 0.015508 | 0.015508 | 0.015508 | 0.0 | 1.70 Comm | 0.03364 | 0.03364 | 0.03364 | 0.0 | 3.69 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.1119 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109153 -508.15161 -508.15161 -2.6928244 423.63313 -466.62977 34.918173 -508.15161 0 1109200 -508.15182 -508.15182 -2.3526861 -0.81020714 -3.2988409 -2.9490101 -508.15182 0 1109300 -508.15182 -508.15182 0.56558298 0.69097214 0.28669518 0.7190816 -508.15182 0 1109400 -508.15182 -508.15182 0.46106669 0.41239121 0.75394797 0.2168609 -508.15182 0 1109500 -508.15182 -508.15182 0.25774898 0.59800577 0.11310993 0.062131257 -508.15182 0 1109600 -508.15182 -508.15182 7.4020522e-05 0.00012325018 0.00011670619 -1.7894806e-05 -508.15182 0 1109700 -508.15182 -508.15182 1.6224342e-07 1.0020365e-07 4.3513784e-07 -4.8611235e-08 -508.15182 0 1109800 -508.15182 -508.15182 9.2541372e-09 3.4517325e-08 -1.0616694e-08 3.8617802e-09 -508.15182 0 1109840 -508.15182 -508.15182 1.396145e-08 -5.8286955e-09 1.7053142e-08 3.0659903e-08 -508.15182 0 Loop time of 1.25015 on 1 procs for 687 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.151614653 -508.151820073 -508.151820073 Force two-norm initial, final = 0.501376 3.15019e-11 Force max component initial, final = 0.368118 2.41869e-11 Final line search alpha, max atom move = 1 2.41869e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 83.33 Neigh | 0.025411 | 0.025411 | 0.025411 | 0.0 | 2.03 Comm | 0.066084 | 0.066084 | 0.066084 | 0.0 | 5.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.116 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109840 -508.0861 -508.0861 66.871839 273.38668 -391.25846 318.4873 -508.0861 0 1109900 -508.08701 -508.08701 -1.7451715 -23.170899 5.9752908 11.960094 -508.08701 0 1110000 -508.08703 -508.08703 5.209755 2.3717303 7.8121785 5.4453561 -508.08703 0 1110100 -508.08703 -508.08703 0.20015201 0.26478707 0.085460016 0.25020896 -508.08703 0 1110200 -508.08703 -508.08703 -0.0011060717 0.00018370129 0.00056473723 -0.0040666537 -508.08703 0 1110300 -508.08703 -508.08703 -4.4262552e-06 -5.4853349e-05 3.9311169e-05 2.2634145e-06 -508.08703 0 1110400 -508.08703 -508.08703 -1.4801861e-08 -3.4046559e-08 -1.7627222e-08 7.2681967e-09 -508.08703 0 1110500 -508.08703 -508.08703 8.3335185e-09 8.5437943e-09 -2.2614691e-08 3.9071452e-08 -508.08703 0 1110560 -508.08703 -508.08703 7.1744697e-10 4.4259081e-09 -5.6805716e-10 -1.70551e-09 -508.08703 0 Loop time of 1.61714 on 1 procs for 720 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 = -508.086104227 -508.087030056 -508.087030056 Force two-norm initial, final = 0.472735 3.96713e-12 Force max component initial, final = 0.308663 3.49153e-12 Final line search alpha, max atom move = 1 3.49153e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 84.41 Neigh | 0.037548 | 0.037548 | 0.037548 | 0.0 | 2.32 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 1.44 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.1903 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110560 -508.00063 -508.00063 138.59158 89.080828 -291.81124 618.50514 -508.00063 0 1110600 -508.00283 -508.00283 1.5014495 -4.4703153 6.6484291 2.3262349 -508.00283 0 1110700 -508.00293 -508.00293 -0.66663336 0.36806556 -3.8203648 1.4523992 -508.00293 0 1110800 -508.00293 -508.00293 -0.3740392 -0.54133733 -0.2841238 -0.29665648 -508.00293 0 1110900 -508.00293 -508.00293 0.047310916 0.01265861 0.033881721 0.095392417 -508.00293 0 1110965 -508.00293 -508.00293 -0.0017119182 -0.11856142 0.045142571 0.068283099 -508.00293 0 Loop time of 0.689971 on 1 procs for 405 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 = -508.000630417 -508.002928979 -508.002928979 Force two-norm initial, final = 0.582183 0.000114261 Force max component initial, final = 0.487989 9.35609e-05 Final line search alpha, max atom move = 1 9.35609e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57541 | 0.57541 | 0.57541 | 0.0 | 83.40 Neigh | 0.03355 | 0.03355 | 0.03355 | 0.0 | 4.86 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 3.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.05398 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110965 -507.90114 -507.90114 155.85799 -104.7997 -222.67603 795.04971 -507.90114 0 1111000 -507.90407 -507.90407 -174.78554 -0.60962306 -242.30359 -281.4434 -507.90407 0 1111100 -507.90429 -507.90429 -1.0557623 -8.2552068 -2.0466057 7.1345257 -507.90429 0 1111200 -507.90429 -507.90429 -0.12818866 -0.65114845 0.49320908 -0.22662661 -507.90429 0 1111300 -507.90429 -507.90429 0.75841108 0.46907013 1.1191602 0.68700293 -507.90429 0 1111400 -507.90429 -507.90429 0.068460653 0.14969849 -0.089802713 0.14548618 -507.90429 0 1111500 -507.90429 -507.90429 0.24342508 0.12986735 0.25005177 0.35035613 -507.90429 0 1111600 -507.90429 -507.90429 0.011059334 0.028818452 -0.012675068 0.017034618 -507.90429 0 1111700 -507.90429 -507.90429 -0.0014331806 -0.00094722936 -0.0016150951 -0.0017372172 -507.90429 0 1111800 -507.90429 -507.90429 1.1078795e-05 1.9762052e-05 -2.0683437e-06 1.5542676e-05 -507.90429 0 1111900 -507.90429 -507.90429 -7.7354425e-09 -3.7882852e-08 1.6716945e-08 -2.0404201e-09 -507.90429 0 1112000 -507.90429 -507.90429 6.352266e-10 5.1054786e-10 8.7878208e-11 1.3072537e-09 -507.90429 0 1112031 -507.90429 -507.90429 -3.4354333e-10 -8.7112301e-12 -5.0666998e-10 -5.152488e-10 -507.90429 0 Loop time of 2.12406 on 1 procs for 1066 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.901143609 -507.904290676 -507.904290676 Force two-norm initial, final = 0.699511 1.2662e-12 Force max component initial, final = 0.627408 4.06553e-13 Final line search alpha, max atom move = 1 4.06553e-13 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.783 | 1.783 | 1.783 | 0.0 | 83.94 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 1.30 Comm | 0.081496 | 0.081496 | 0.081496 | 0.0 | 3.84 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.06 Other | | 0.2306 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112031 -507.79003 -507.79003 117.46449 -283.86876 -204.30243 840.56464 -507.79003 0 1112100 -507.7932 -507.7932 -8.4543529 -23.324869 -34.054289 32.016099 -507.7932 0 1112200 -507.79326 -507.79326 1.4271988 1.122414 -0.71956651 3.8787489 -507.79326 0 1112300 -507.79326 -507.79326 0.10615847 0.33759739 0.39422784 -0.41334983 -507.79326 0 1112400 -507.79326 -507.79326 2.889941e-05 0.00052741595 -0.00035045105 -9.026667e-05 -507.79326 0 1112500 -507.79326 -507.79326 5.6280053e-07 5.0687354e-06 5.6326069e-06 -9.0129406e-06 -507.79326 0 1112588 -507.79326 -507.79326 -5.766317e-09 -5.0162692e-09 -4.4492645e-09 -7.8334174e-09 -507.79326 0 Loop time of 1.13417 on 1 procs for 557 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.790030401 -507.793260124 -507.793260124 Force two-norm initial, final = 0.75854 1.07627e-11 Force max component initial, final = 0.66348 6.18218e-12 Final line search alpha, max atom move = 1 6.18218e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96803 | 0.96803 | 0.96803 | 0.0 | 85.35 Neigh | 0.032281 | 0.032281 | 0.032281 | 0.0 | 2.85 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 1.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.1132 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112588 -507.66996 -507.66996 138.29657 -369.86892 -153.50701 938.26564 -507.66996 0 1112600 -507.67321 -507.67321 59.043952 -81.816576 197.86502 61.083412 -507.67321 0 1112700 -507.67404 -507.67404 0.30788039 2.8505524 3.622416 -5.5493272 -507.67404 0 1112800 -507.67404 -507.67404 -1.7782749 -1.2911166 0.096017845 -4.1397258 -507.67404 0 1112900 -507.67404 -507.67404 0.058422404 -0.14797275 -0.036086142 0.35932611 -507.67404 0 1113000 -507.67404 -507.67404 -0.000276461 0.031552282 -0.050089515 0.017707849 -507.67404 0 1113100 -507.67404 -507.67404 -1.4198291e-05 -0.00032843865 -3.9516232e-05 0.00032536 -507.67404 0 1113200 -507.67404 -507.67404 1.2574953e-07 -4.0615848e-07 4.9411165e-06 -4.1577094e-06 -507.67404 0 1113300 -507.67404 -507.67404 1.6085437e-08 1.0408868e-07 4.2540567e-08 -9.8372932e-08 -507.67404 0 1113307 -507.67404 -507.67404 2.4227248e-08 8.4633757e-09 3.4079977e-08 3.013839e-08 -507.67404 0 Loop time of 1.0039 on 1 procs for 719 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 = -507.669960827 -507.674042991 -507.674042991 Force two-norm initial, final = 0.84829 3.72313e-11 Force max component initial, final = 0.74076 2.69124e-11 Final line search alpha, max atom move = 1 2.69124e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86742 | 0.86742 | 0.86742 | 0.0 | 86.41 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 3.51 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 2.48 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.08 Other | | 0.07531 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113307 -507.55087 -507.55087 189.59643 -404.46003 -91.180049 1064.4294 -507.55087 0 1113400 -507.55645 -507.55645 4.6174753 4.0012144 7.3491611 2.5020503 -507.55645 0 1113500 -507.55648 -507.55648 5.0991415 4.8021162 5.5439701 4.9513381 -507.55648 0 1113600 -507.55648 -507.55648 2.7503678 0.58967267 3.637218 4.0242126 -507.55648 0 1113700 -507.55648 -507.55648 0.069655221 -0.3520807 0.063173319 0.49787304 -507.55648 0 1113800 -507.55648 -507.55648 0.0019469961 0.0085305139 0.010025957 -0.012715483 -507.55648 0 1113900 -507.55648 -507.55648 0.00055830571 0.00064320114 0.002155896 -0.00112418 -507.55648 0 1114000 -507.55648 -507.55648 0.00036154994 0.0010320005 0.0024077763 -0.002355127 -507.55648 0 1114100 -507.55648 -507.55648 -2.3705305e-05 -0.0001120669 -9.7094921e-06 5.0660478e-05 -507.55648 0 1114200 -507.55648 -507.55648 1.5679309e-08 3.3975606e-08 3.3511342e-09 9.7111855e-09 -507.55648 0 1114258 -507.55648 -507.55648 -1.9766065e-09 -1.4158356e-09 -2.9611503e-09 -1.5528335e-09 -507.55648 0 Loop time of 1.70294 on 1 procs for 951 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 = -507.55086505 -507.556484399 -507.556484399 Force two-norm initial, final = 0.952765 3.44098e-12 Force max component initial, final = 0.840602 2.33916e-12 Final line search alpha, max atom move = 1 2.33916e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4192 | 1.4192 | 1.4192 | 0.0 | 83.34 Neigh | 0.074533 | 0.074533 | 0.074533 | 0.0 | 4.38 Comm | 0.064754 | 0.064754 | 0.064754 | 0.0 | 3.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.07 Other | | 0.1431 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114258 -507.58639 -507.58639 13.36363 -53.1814 289.42432 -196.15203 -507.58639 0 1114300 -507.58657 -507.58657 -14.472977 -9.9579777 -0.79700587 -32.663946 -507.58657 0 1114400 -507.58659 -507.58659 -2.6161836 -0.94097794 1.8016114 -8.7091842 -507.58659 0 1114500 -507.58659 -507.58659 -1.5450861 -1.0299997 -1.145653 -2.4596055 -507.58659 0 1114600 -507.58659 -507.58659 -1.0551756 -1.1825569 -1.5022826 -0.4806872 -507.58659 0 1114700 -507.58659 -507.58659 0.067553435 0.35806879 0.24891907 -0.40432755 -507.58659 0 1114800 -507.58659 -507.58659 0.0014659546 0.00084788731 -0.0021378612 0.0056878375 -507.58659 0 1114900 -507.58659 -507.58659 1.7956934e-06 -9.3810949e-06 -3.280035e-06 1.804821e-05 -507.58659 0 1115000 -507.58659 -507.58659 -1.4804457e-08 9.5595044e-08 1.0830388e-07 -2.483123e-07 -507.58659 0 1115100 -507.58659 -507.58659 9.3746924e-10 4.6988932e-09 -5.9492094e-09 4.0627239e-09 -507.58659 0 1115162 -507.58659 -507.58659 -5.3352356e-09 1.9090898e-09 -3.0432981e-09 -1.4871498e-08 -507.58659 0 Loop time of 1.87534 on 1 procs for 904 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.586394643 -507.586586655 -507.586586655 Force two-norm initial, final = 0.284268 1.2413e-11 Force max component initial, final = 0.228654 1.17495e-11 Final line search alpha, max atom move = 1 1.17495e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 82.07 Neigh | 0.12592 | 0.12592 | 0.12592 | 0.0 | 6.71 Comm | 0.081091 | 0.081091 | 0.081091 | 0.0 | 4.32 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.06 Other | | 0.128 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115162 -507.4753 -507.4753 117.50925 -506.83347 -91.609182 950.97041 -507.4753 0 1115200 -507.47982 -507.47982 -10.633469 -14.900525 -20.896825 3.8969428 -507.47982 0 1115300 -507.48001 -507.48001 -4.4185212 -5.9062435 5.0489411 -12.398261 -507.48001 0 1115400 -507.48001 -507.48001 0.64937349 0.26723735 1.416375 0.26450815 -507.48001 0 1115500 -507.48001 -507.48001 0.35412585 -0.92268866 1.6211008 0.36396547 -507.48001 0 1115600 -507.48001 -507.48001 0.084932641 0.1203804 0.082685356 0.051732172 -507.48001 0 1115700 -507.48001 -507.48001 0.00012659027 -1.1997555e-05 0.0004235385 -3.1770136e-05 -507.48001 0 1115800 -507.48001 -507.48001 -3.2576117e-10 1.1403798e-07 -3.1379603e-08 -8.3635663e-08 -507.48001 0 1115897 -507.48001 -507.48001 1.1499646e-08 1.8006884e-08 1.0875391e-08 5.6166643e-09 -507.48001 0 Loop time of 1.72254 on 1 procs for 735 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 = -507.475304951 -507.48001021 -507.48001021 Force two-norm initial, final = 0.900528 1.8683e-11 Force max component initial, final = 0.75126 1.42327e-11 Final line search alpha, max atom move = 1 1.42327e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5308 | 1.5308 | 1.5308 | 0.0 | 88.87 Neigh | 0.025768 | 0.025768 | 0.025768 | 0.0 | 1.50 Comm | 0.04085 | 0.04085 | 0.04085 | 0.0 | 2.37 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1241 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115897 -507.37891 -507.37891 0.11516908 -610.24952 -134.8862 745.48122 -507.37891 0 1115900 -507.38007 -507.38007 907.49212 1665.7366 -181.82107 1238.5608 -507.38007 0 1116000 -507.38214 -507.38214 12.381899 19.66913 9.0049143 8.4716517 -507.38214 0 1116100 -507.38216 -507.38216 1.8456479 2.848064 1.1863493 1.5025305 -507.38216 0 1116200 -507.38216 -507.38216 0.034116098 0.25975824 -0.18426024 0.026850287 -507.38216 0 1116300 -507.38216 -507.38216 -0.016643522 0.029775822 -0.055048541 -0.024657847 -507.38216 0 1116400 -507.38216 -507.38216 -3.5363058e-05 -3.1327227e-05 -3.5596687e-05 -3.9165259e-05 -507.38216 0 1116500 -507.38216 -507.38216 -1.0743843e-08 5.7499867e-09 -5.799066e-08 2.0009144e-08 -507.38216 0 1116600 -507.38216 -507.38216 1.3563543e-09 5.8301019e-11 -1.3860259e-09 5.3967877e-09 -507.38216 0 1116647 -507.38216 -507.38216 7.3719401e-09 1.133247e-08 4.5910221e-09 6.1923285e-09 -507.38216 0 Loop time of 1.12268 on 1 procs for 750 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 = -507.378909062 -507.382155731 -507.382155731 Force two-norm initial, final = 0.806196 1.35827e-11 Force max component initial, final = 0.589121 8.95938e-12 Final line search alpha, max atom move = 1 8.95938e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94113 | 0.94113 | 0.94113 | 0.0 | 83.83 Neigh | 0.038755 | 0.038755 | 0.038755 | 0.0 | 3.45 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 2.00 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.07 Other | | 0.1194 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116647 -507.29168 -507.29168 -66.838201 -619.33989 -154.84554 573.67083 -507.29168 0 1116700 -507.2938 -507.2938 -43.723766 -28.256909 -76.450465 -26.463923 -507.2938 0 1116800 -507.29385 -507.29385 -0.48294013 2.2821234 -10.956929 7.2259857 -507.29385 0 1116900 -507.29385 -507.29385 0.22214598 -0.22002865 0.49155339 0.3949132 -507.29385 0 1117000 -507.29385 -507.29385 0.0043805912 0.58045674 0.035190586 -0.60250556 -507.29385 0 1117100 -507.29385 -507.29385 -0.0014375669 -0.026412815 -0.014731579 0.036831694 -507.29385 0 1117200 -507.29385 -507.29385 -9.5097815e-05 -0.00021649311 -7.5202443e-05 6.402109e-06 -507.29385 0 1117259 -507.29385 -507.29385 2.6384271e-06 -1.2322192e-05 -1.9143446e-05 3.938092e-05 -507.29385 0 Loop time of 0.734822 on 1 procs for 612 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 = -507.291684904 -507.293847416 -507.293847416 Force two-norm initial, final = 0.70786 3.76492e-08 Force max component initial, final = 0.48955 3.11251e-08 Final line search alpha, max atom move = 1 3.11251e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62831 | 0.62831 | 0.62831 | 0.0 | 85.50 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 2.85 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 2.51 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.06635 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117259 -507.21608 -507.21608 -90.630122 -548.46301 -164.98353 441.55617 -507.21608 0 1117300 -507.21743 -507.21743 -54.341568 -58.049312 -18.811301 -86.164091 -507.21743 0 1117400 -507.21747 -507.21747 0.13787684 0.069291413 0.048031432 0.29630766 -507.21747 0 1117500 -507.21747 -507.21747 -0.054246554 0.059068095 -0.095969672 -0.12583809 -507.21747 0 1117600 -507.21747 -507.21747 -0.20590844 -0.34766835 -0.49189989 0.22184292 -507.21747 0 1117700 -507.21747 -507.21747 0.0020809038 0.0011311349 0.0030337538 0.0020778226 -507.21747 0 1117800 -507.21747 -507.21747 2.2217074e-05 1.9792429e-05 2.7468432e-05 1.939036e-05 -507.21747 0 1117900 -507.21747 -507.21747 4.6476764e-09 -2.8626897e-07 -1.2720017e-07 4.2741217e-07 -507.21747 0 1118000 -507.21747 -507.21747 1.6028817e-08 -5.3662314e-10 2.0488523e-08 2.8134552e-08 -507.21747 0 1118037 -507.21747 -507.21747 -2.9821189e-09 2.4668521e-10 -2.9564379e-09 -6.2366041e-09 -507.21747 0 Loop time of 1.37346 on 1 procs for 778 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 = -507.216083961 -507.217473184 -507.217473184 Force two-norm initial, final = 0.594594 6.14131e-12 Force max component initial, final = 0.433597 4.93001e-12 Final line search alpha, max atom move = 1 4.93001e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 83.48 Neigh | 0.049272 | 0.049272 | 0.049272 | 0.0 | 3.59 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 3.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.125 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118037 -507.15522 -507.15522 -75.936349 -404.53893 -165.56826 342.29814 -507.15522 0 1118100 -507.15603 -507.15603 -16.185202 -27.505138 -4.7220344 -16.328433 -507.15603 0 1118200 -507.15606 -507.15606 0.93611853 -1.2101717 -0.70732924 4.7258565 -507.15606 0 1118300 -507.15606 -507.15606 0.060326538 0.24169154 0.25612145 -0.31683338 -507.15606 0 1118400 -507.15606 -507.15606 -0.091191029 -0.086683734 -0.099699309 -0.087190044 -507.15606 0 1118500 -507.15606 -507.15606 -4.8290398e-06 -2.2263277e-05 -1.65633e-05 2.4339457e-05 -507.15606 0 1118600 -507.15606 -507.15606 -1.7491566e-07 -2.3197082e-07 -5.6090596e-08 -2.3668556e-07 -507.15606 0 1118675 -507.15606 -507.15606 3.1774739e-09 3.6959513e-09 5.7638991e-10 5.2600806e-09 -507.15606 0 Loop time of 0.847383 on 1 procs for 638 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 = -507.155219324 -507.156058658 -507.156058658 Force two-norm initial, final = 0.456826 5.80407e-12 Force max component initial, final = 0.319854 4.15869e-12 Final line search alpha, max atom move = 1 4.15869e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71378 | 0.71378 | 0.71378 | 0.0 | 84.23 Neigh | 0.027125 | 0.027125 | 0.027125 | 0.0 | 3.20 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 2.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.08 Other | | 0.08589 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 59 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 : 1118675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118675 -507.11176 -507.11176 -31.452609 -216.55913 -142.10956 264.31087 -507.11176 0 1118700 -507.11218 -507.11218 -54.904782 -50.950793 -47.545344 -66.21821 -507.11218 0 1118800 -507.11222 -507.11222 -0.9200768 1.6153291 -2.6930384 -1.6825211 -507.11222 0 1118900 -507.11222 -507.11222 2.4567237 3.597985 1.2963189 2.4758673 -507.11222 0 1119000 -507.11222 -507.11222 -0.22498344 -0.19618566 -1.6966594 1.2178947 -507.11222 0 1119100 -507.11222 -507.11222 -0.43385446 -0.38425207 -0.51242561 -0.40488569 -507.11222 0 1119200 -507.11222 -507.11222 0.10269803 0.034409934 0.18667075 0.087013406 -507.11222 0 1119300 -507.11222 -507.11222 -0.0015904818 0.0022233138 -0.0060553332 -0.00093942608 -507.11222 0 1119400 -507.11222 -507.11222 0.00024399515 0.00032712281 0.00021392614 0.00019093649 -507.11222 0 1119500 -507.11222 -507.11222 5.4883218e-09 -3.6866781e-08 4.7892566e-08 5.4391806e-09 -507.11222 0 1119595 -507.11222 -507.11222 -1.9490454e-08 -6.4066428e-09 -3.1438617e-08 -2.0626101e-08 -507.11222 0 Loop time of 1.51981 on 1 procs for 920 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.111764912 -507.11222148 -507.11222148 Force two-norm initial, final = 0.306579 3.0277e-11 Force max component initial, final = 0.209003 2.48623e-11 Final line search alpha, max atom move = 1 2.48623e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2863 | 1.2863 | 1.2863 | 0.0 | 84.64 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 1.75 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 2.84 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.06 Other | | 0.1625 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22250 ave 22250 max 22250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22250 Ave neighs/atom = 191.81 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119595 -507.08691 -507.08691 6.4872707 -64.468964 -95.921426 179.8522 -507.08691 0 1119600 -507.08703 -507.08703 -15.424593 -9.2122319 -18.701766 -18.359781 -507.08703 0 1119700 -507.08709 -507.08709 -2.802778 -7.0973737 -4.5438877 3.2329274 -507.08709 0 1119800 -507.08709 -507.08709 0.33572818 0.8399706 0.15224641 0.014967521 -507.08709 0 1119900 -507.08709 -507.08709 -0.0026949962 -0.0062773926 -0.0011934603 -0.00061413557 -507.08709 0 1120000 -507.08709 -507.08709 -1.0134237e-07 -2.5930718e-07 -1.3072028e-06 1.2624828e-06 -507.08709 0 1120100 -507.08709 -507.08709 1.2858101e-08 1.0194497e-07 3.2762134e-08 -9.6132802e-08 -507.08709 0 1120137 -507.08709 -507.08709 1.4629779e-09 2.2923922e-09 -2.2943706e-09 4.390912e-09 -507.08709 0 Loop time of 1.06051 on 1 procs for 542 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.086911003 -507.087088041 -507.087088041 Force two-norm initial, final = 0.17759 5.76519e-12 Force max component initial, final = 0.142232 3.47245e-12 Final line search alpha, max atom move = 1 3.47245e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92425 | 0.92425 | 0.92425 | 0.0 | 87.15 Neigh | 0.012325 | 0.012325 | 0.012325 | 0.0 | 1.16 Comm | 0.032946 | 0.032946 | 0.032946 | 0.0 | 3.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.05 Other | | 0.09028 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120137 -507.07998 -507.07998 22.119471 25.780417 -36.807912 77.385908 -507.07998 0 1120200 -507.08 -507.08 -0.47446473 -0.16008873 0.59512815 -1.8584336 -507.08 0 1120300 -507.08 -507.08 -0.28567034 -0.25609672 -0.33882844 -0.26208587 -507.08 0 1120400 -507.08 -507.08 -0.036732187 -0.048626228 -0.18106996 0.11949963 -507.08 0 1120500 -507.08 -507.08 9.6461374e-05 -0.0029117628 0.0036296397 -0.00042849284 -507.08 0 1120600 -507.08 -507.08 -0.00027380685 -9.1027416e-05 -0.0008836451 0.00015325197 -507.08 0 1120700 -507.08 -507.08 -1.1738428e-08 1.9033162e-06 -8.5512565e-07 -1.0834058e-06 -507.08 0 1120784 -507.08 -507.08 -2.3077115e-09 -3.6156404e-09 5.3174181e-09 -8.6249121e-09 -507.08 0 Loop time of 0.6739 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.079975832 -507.0799973 -507.0799973 Force two-norm initial, final = 0.0726341 1.64321e-11 Force max component initial, final = 0.0612039 6.82144e-12 Final line search alpha, max atom move = 1 6.82144e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58803 | 0.58803 | 0.58803 | 0.0 | 87.26 Neigh | 0.0065322 | 0.0065322 | 0.0065322 | 0.0 | 0.97 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.0596 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120784 -507.09102 -507.09102 35.467711 116.8804 24.266743 -34.744007 -507.09102 0 1120800 -507.09105 -507.09105 0.56571509 -3.9172127 -1.6106464 7.2250043 -507.09105 0 1120900 -507.09106 -507.09106 1.8843758 -0.34548138 3.4912538 2.5073551 -507.09106 0 1121000 -507.09106 -507.09106 0.89099868 0.75884923 1.6913063 0.22284051 -507.09106 0 1121100 -507.09106 -507.09106 -0.063906632 -0.38202419 0.91895268 -0.72864839 -507.09106 0 1121200 -507.09106 -507.09106 -0.094705789 -0.15764323 -0.032529295 -0.093944842 -507.09106 0 1121300 -507.09106 -507.09106 1.0186387e-05 -0.00019825459 -3.3017708e-05 0.00026183146 -507.09106 0 1121400 -507.09106 -507.09106 1.3472972e-07 2.0987457e-06 -1.1802203e-06 -5.1433618e-07 -507.09106 0 1121491 -507.09106 -507.09106 -6.5617276e-10 -2.4856041e-09 -3.0826846e-10 8.2535431e-10 -507.09106 0 Loop time of 1.22393 on 1 procs for 707 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.091018207 -507.091057112 -507.091057112 Force two-norm initial, final = 0.102694 3.20642e-12 Force max component initial, final = 0.0924437 1.96585e-12 Final line search alpha, max atom move = 1 1.96585e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 87.16 Neigh | 0.0045452 | 0.0045452 | 0.0045452 | 0.0 | 0.37 Comm | 0.037185 | 0.037185 | 0.037185 | 0.0 | 3.04 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.1146 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121491 -507.12202 -507.12202 38.407833 204.89439 75.742882 -165.41378 -507.12202 0 1121500 -507.12223 -507.12223 -82.310651 -44.299712 -19.04518 -183.58706 -507.12223 0 1121600 -507.12227 -507.12227 5.228487 7.2119087 -0.4810354 8.9545877 -507.12227 0 1121700 -507.12227 -507.12227 -1.2478163 0.32286955 -0.73441329 -3.3319051 -507.12227 0 1121800 -507.12227 -507.12227 -0.059131455 -0.96249793 1.0382394 -0.25313579 -507.12227 0 1121900 -507.12227 -507.12227 0.03318941 0.16553167 -0.1400151 0.074051651 -507.12227 0 1122000 -507.12227 -507.12227 0.0044045877 0.0077599808 0.0075707274 -0.0021169452 -507.12227 0 1122100 -507.12227 -507.12227 0.080501707 0.055281897 0.097615746 0.088607477 -507.12227 0 1122200 -507.12227 -507.12227 0.032671428 0.00068104866 0.064536247 0.032796989 -507.12227 0 1122300 -507.12227 -507.12227 2.6403216e-05 2.4262402e-05 2.6414264e-05 2.8532983e-05 -507.12227 0 1122400 -507.12227 -507.12227 3.7552353e-09 5.2975735e-10 8.3739032e-09 2.3620453e-09 -507.12227 0 1122500 -507.12227 -507.12227 -7.1320216e-09 -9.0724552e-09 -1.3671395e-08 1.3477857e-09 -507.12227 0 1122525 -507.12227 -507.12227 -1.5967195e-09 -1.2705202e-09 -1.6827727e-09 -1.8368657e-09 -507.12227 0 Loop time of 1.56854 on 1 procs for 1034 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.122017763 -507.122271749 -507.122271749 Force two-norm initial, final = 0.227488 2.82134e-12 Force max component initial, final = 0.162055 1.45284e-12 Final line search alpha, max atom move = 1 1.45284e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 84.97 Neigh | 0.010175 | 0.010175 | 0.010175 | 0.0 | 0.65 Comm | 0.054728 | 0.054728 | 0.054728 | 0.0 | 3.49 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.07 Other | | 0.1695 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122525 -507.17397 -507.17397 55.259233 349.39691 107.73071 -291.34992 -507.17397 0 1122600 -507.1746 -507.1746 0.48835206 -21.668307 36.773435 -13.640071 -507.1746 0 1122700 -507.17461 -507.17461 -0.30343221 -1.9527608 -1.6847571 2.7272213 -507.17461 0 1122800 -507.17461 -507.17461 0.2554845 -0.27445298 -0.21709808 1.2580046 -507.17461 0 1122900 -507.17461 -507.17461 0.12779799 0.046441165 0.21449038 0.12246241 -507.17461 0 1122903 -507.17461 -507.17461 -0.0034110282 -0.029835288 0.024148729 -0.004546526 -507.17461 0 Loop time of 0.840274 on 1 procs for 378 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 = -507.173970374 -507.174608668 -507.174608668 Force two-norm initial, final = 0.384687 3.32689e-05 Force max component initial, final = 0.276325 2.35912e-05 Final line search alpha, max atom move = 1 2.35912e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62866 | 0.62866 | 0.62866 | 0.0 | 74.82 Neigh | 0.055309 | 0.055309 | 0.055309 | 0.0 | 6.58 Comm | 0.045243 | 0.045243 | 0.045243 | 0.0 | 5.38 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.05 Other | | 0.1105 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122903 -507.24562 -507.24562 61.51219 487.28474 115.06914 -417.81731 -507.24562 0 1123000 -507.2468 -507.2468 2.1156067 6.1043975 1.5575546 -1.315132 -507.2468 0 1123100 -507.24681 -507.24681 0.090824694 -0.052049644 0.22913216 0.095391568 -507.24681 0 1123200 -507.24681 -507.24681 0.01684987 0.024884752 0.016145866 0.0095189936 -507.24681 0 1123300 -507.24681 -507.24681 7.6484709e-06 -1.4123802e-05 6.5330389e-06 3.0536176e-05 -507.24681 0 1123400 -507.24681 -507.24681 1.4576399e-07 8.7763913e-07 -1.8393865e-06 1.3990393e-06 -507.24681 0 1123500 -507.24681 -507.24681 4.7694931e-09 1.237644e-08 3.5865746e-09 -1.6545349e-09 -507.24681 0 1123511 -507.24681 -507.24681 -2.4086961e-08 -5.5139052e-08 -6.0542655e-09 -1.1067566e-08 -507.24681 0 Loop time of 0.903571 on 1 procs for 608 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 = -507.245619316 -507.246806525 -507.246806525 Force two-norm initial, final = 0.535098 4.58696e-11 Force max component initial, final = 0.385333 4.35908e-11 Final line search alpha, max atom move = 1 4.35908e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72827 | 0.72827 | 0.72827 | 0.0 | 80.60 Neigh | 0.040392 | 0.040392 | 0.040392 | 0.0 | 4.47 Comm | 0.021044 | 0.021044 | 0.021044 | 0.0 | 2.33 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.1131 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123511 -507.33435 -507.33435 46.421908 577.85379 112.10786 -550.69592 -507.33435 0 1123600 -507.33626 -507.33626 -5.0954614 1.3736479 -21.861149 5.2011173 -507.33626 0 1123700 -507.33626 -507.33626 0.79574916 0.54283424 0.57020897 1.2742043 -507.33626 0 1123800 -507.33626 -507.33626 0.053475594 0.0037477511 0.057038407 0.099640624 -507.33626 0 1123900 -507.33626 -507.33626 0.00017384722 0.00018060027 0.00018718845 0.00015375294 -507.33626 0 1124000 -507.33626 -507.33626 1.343224e-08 9.5806012e-09 1.5948886e-08 1.4767232e-08 -507.33626 0 1124093 -507.33626 -507.33626 -3.5820753e-10 1.7067604e-09 -1.0097799e-09 -1.7716031e-09 -507.33626 0 Loop time of 0.939957 on 1 procs for 582 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 = -507.334346796 -507.336260825 -507.336260825 Force two-norm initial, final = 0.662198 3.7729e-12 Force max component initial, final = 0.456886 1.40085e-12 Final line search alpha, max atom move = 1 1.40085e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73757 | 0.73757 | 0.73757 | 0.0 | 78.47 Neigh | 0.055632 | 0.055632 | 0.055632 | 0.0 | 5.92 Comm | 0.05191 | 0.05191 | 0.05191 | 0.0 | 5.52 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.09414 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124093 -507.43738 -507.43738 4.3097133 609.66142 107.12832 -703.8606 -507.43738 0 1124100 -507.43941 -507.43941 90.712449 136.2476 27.730441 108.1593 -507.43941 0 1124200 -507.44026 -507.44026 -7.1188134 -4.1607713 -14.453415 -2.7422537 -507.44026 0 1124300 -507.44026 -507.44026 -1.3369595 -5.4818128 -0.39706624 1.8680006 -507.44026 0 1124400 -507.44026 -507.44026 -0.91243644 -3.1921345 -0.92237827 1.3772034 -507.44026 0 1124500 -507.44026 -507.44026 -0.042853351 0.40986138 -0.17966975 -0.35875168 -507.44026 0 1124600 -507.44026 -507.44026 -0.0021459031 -0.085039068 0.06193378 0.016667579 -507.44026 0 1124700 -507.44026 -507.44026 -0.181151 0.45908106 -0.63692577 -0.36560828 -507.44026 0 1124800 -507.44026 -507.44026 0.015050583 0.32882316 -0.24449505 -0.039176361 -507.44026 0 1124900 -507.44026 -507.44026 0.012406726 -0.020429455 0.12229133 -0.0646417 -507.44026 0 1125000 -507.44026 -507.44026 0.00012095674 0.00034544083 0.0012449807 -0.0012275513 -507.44026 0 1125100 -507.44026 -507.44026 1.1366266e-05 1.2741072e-05 1.9680689e-05 1.6770367e-06 -507.44026 0 1125200 -507.44026 -507.44026 -2.8142017e-08 -6.0688579e-07 -2.9567389e-07 8.1813363e-07 -507.44026 0 1125278 -507.44026 -507.44026 8.6221335e-09 -4.9174647e-08 2.3801175e-08 5.1239873e-08 -507.44026 0 Loop time of 1.61558 on 1 procs for 1185 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 = -507.437383297 -507.440263331 -507.440263331 Force two-norm initial, final = 0.77217 6.08266e-11 Force max component initial, final = 0.556412 4.05096e-11 Final line search alpha, max atom move = 1 4.05096e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 87.35 Neigh | 0.028043 | 0.028043 | 0.028043 | 0.0 | 1.74 Comm | 0.04853 | 0.04853 | 0.04853 | 0.0 | 3.00 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.08 Other | | 0.1263 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125278 -507.55315 -507.55315 -85.145233 564.92319 90.52712 -910.88601 -507.55315 0 1125300 -507.55674 -507.55674 -15.67018 55.174056 -79.579769 -22.604827 -507.55674 0 1125400 -507.55746 -507.55746 -47.264677 -58.389191 -56.267329 -27.13751 -507.55746 0 1125500 -507.55746 -507.55746 -3.8562973 -6.8314059 -4.3875221 -0.34996404 -507.55746 0 1125600 -507.55746 -507.55746 0.6496728 -3.1603111 4.2405933 0.86873624 -507.55746 0 1125700 -507.55747 -507.55747 -0.031039217 0.05059219 -0.076734156 -0.066975684 -507.55747 0 1125800 -507.55747 -507.55747 1.9437293e-05 -0.0025318619 -0.0012308639 0.0038210377 -507.55747 0 1125900 -507.55747 -507.55747 3.7128968e-07 -5.1039911e-07 4.9587873e-06 -3.3345192e-06 -507.55747 0 1126000 -507.55747 -507.55747 4.730818e-08 -1.0179179e-07 2.6431919e-07 -2.0602863e-08 -507.55747 0 1126100 -507.55747 -507.55747 1.8112453e-09 4.6616273e-09 1.4015426e-09 -6.294339e-10 -507.55747 0 1126191 -507.55747 -507.55747 -8.3863323e-10 1.6710481e-09 -7.9720601e-09 3.7851123e-09 -507.55747 0 Loop time of 1.57269 on 1 procs for 913 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 = -507.553151284 -507.557465096 -507.557465096 Force two-norm initial, final = 0.888417 7.34519e-12 Force max component initial, final = 0.7199 6.29906e-12 Final line search alpha, max atom move = 1 6.29906e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 86.82 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 2.62 Comm | 0.031713 | 0.031713 | 0.031713 | 0.0 | 2.02 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0069263 | 0.0069263 | 0.0069263 | 0.0 | 0.44 Other | | 0.1272 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126191 -507.68225 -507.68225 -202.87985 449.70749 56.047307 -1114.3944 -507.68225 0 1126200 -507.68611 -507.68611 -82.973059 177.79135 59.852968 -486.56349 -507.68611 0 1126300 -507.68782 -507.68782 -26.461917 -48.307759 -26.61103 -4.4669624 -507.68782 0 1126400 -507.68783 -507.68783 -0.50896099 -0.36917991 0.95629748 -2.1140005 -507.68783 0 1126500 -507.68783 -507.68783 -0.24980374 -0.51714228 -0.085457107 -0.14681185 -507.68783 0 1126600 -507.68783 -507.68783 -0.074972048 -0.11802908 -0.058402888 -0.048484173 -507.68783 0 1126700 -507.68783 -507.68783 0.0015994173 0.027647236 -0.044123478 0.021274493 -507.68783 0 1126800 -507.68783 -507.68783 0.00023391455 0.00014748115 0.0003168198 0.00023744271 -507.68783 0 1126900 -507.68783 -507.68783 2.3149857e-07 2.2191896e-05 -3.0522694e-07 -2.1192173e-05 -507.68783 0 1127000 -507.68783 -507.68783 1.6521943e-07 4.2937526e-07 5.6470873e-08 9.8121523e-09 -507.68783 0 1127094 -507.68783 -507.68783 -1.1760059e-09 -7.0944086e-09 3.5106626e-09 5.5728334e-11 -507.68783 0 Loop time of 1.93817 on 1 procs for 903 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 = -507.682251504 -507.687826084 -507.687826084 Force two-norm initial, final = 0.994737 8.80568e-12 Force max component initial, final = 0.880456 5.60209e-12 Final line search alpha, max atom move = 1 5.60209e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6498 | 1.6498 | 1.6498 | 0.0 | 85.12 Neigh | 0.069198 | 0.069198 | 0.069198 | 0.0 | 3.57 Comm | 0.047434 | 0.047434 | 0.047434 | 0.0 | 2.45 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.06 Other | | 0.1705 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127094 -507.82034 -507.82034 -172.72629 432.24516 83.75826 -1034.1823 -507.82034 0 1127100 -507.82326 -507.82326 -83.518854 20.029647 -314.52683 43.940625 -507.82326 0 1127200 -507.8245 -507.8245 -4.2897504 -16.453911 8.8962226 -5.3115633 -507.8245 0 1127300 -507.82452 -507.82452 0.77951623 5.4461034 -1.1163807 -1.991174 -507.82452 0 1127400 -507.82452 -507.82452 0.01059175 -0.23796684 0.36678512 -0.097043032 -507.82452 0 1127500 -507.82452 -507.82452 -0.00029930143 0.00072158905 0.0016237193 -0.0032432127 -507.82452 0 1127600 -507.82452 -507.82452 -1.8108348e-06 -1.6629245e-06 -1.6552277e-06 -2.1143522e-06 -507.82452 0 1127685 -507.82452 -507.82452 -4.6774644e-10 -2.2058071e-11 -1.5085364e-10 -1.2303276e-09 -507.82452 0 Loop time of 1.30877 on 1 procs for 591 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 = -507.820340356 -507.824515321 -507.824515321 Force two-norm initial, final = 0.926748 2.37935e-12 Force max component initial, final = 0.816776 9.71832e-13 Final line search alpha, max atom move = 1 9.71832e-13 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94122 | 0.94122 | 0.94122 | 0.0 | 71.92 Neigh | 0.11295 | 0.11295 | 0.11295 | 0.0 | 8.63 Comm | 0.047204 | 0.047204 | 0.047204 | 0.0 | 3.61 Output | 0.01756 | 0.01756 | 0.01756 | 0.0 | 1.34 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.05 Other | | 0.1892 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127685 -507.95266 -507.95266 -127.1105 388.56895 136.30145 -906.20192 -507.95266 0 1127700 -507.95501 -507.95501 -40.673541 19.193711 -340.64531 199.43098 -507.95501 0 1127800 -507.95564 -507.95564 -14.73642 -14.633734 -49.926913 20.351386 -507.95564 0 1127900 -507.95565 -507.95565 -3.5725221 -2.5306776 -2.4817729 -5.7051156 -507.95565 0 1128000 -507.95565 -507.95565 -0.56403279 0.33243512 0.43933817 -2.4638717 -507.95565 0 1128100 -507.95565 -507.95565 -0.14385943 -0.13738239 -0.17032033 -0.12387558 -507.95565 0 1128200 -507.95565 -507.95565 -0.0031321175 -0.0049394557 -9.392786e-05 -0.0043629689 -507.95565 0 1128300 -507.95565 -507.95565 2.0081129e-06 2.2751297e-05 8.5085147e-06 -2.5235473e-05 -507.95565 0 1128400 -507.95565 -507.95565 -5.6325093e-06 -1.1395866e-05 -2.6610903e-06 -2.8405718e-06 -507.95565 0 1128500 -507.95565 -507.95565 2.1952165e-08 2.2460479e-08 1.9499576e-08 2.3896439e-08 -507.95565 0 1128555 -507.95565 -507.95565 -5.3734162e-09 -1.4632747e-08 2.618563e-09 -4.106065e-09 -507.95565 0 Loop time of 1.7671 on 1 procs for 870 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.95266032 -507.955653453 -507.955653453 Force two-norm initial, final = 0.818632 1.28217e-11 Force max component initial, final = 0.715519 1.15497e-11 Final line search alpha, max atom move = 1 1.15497e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3444 | 1.3444 | 1.3444 | 0.0 | 76.08 Neigh | 0.16535 | 0.16535 | 0.16535 | 0.0 | 9.36 Comm | 0.059835 | 0.059835 | 0.059835 | 0.0 | 3.39 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.1964 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128555 -508.07192 -508.07192 -179.87528 218.56982 157.22672 -915.42239 -508.07192 0 1128600 -508.07469 -508.07469 -57.728639 -26.392898 -70.48576 -76.30726 -508.07469 0 1128700 -508.07486 -508.07486 -3.0316802 0.15599803 23.083766 -32.334805 -508.07486 0 1128800 -508.07488 -508.07488 0.62086344 -3.5727586 -6.5620737 11.997423 -508.07488 0 1128900 -508.07488 -508.07488 1.1615354 3.0075787 1.4950414 -1.0180137 -508.07488 0 1129000 -508.07488 -508.07488 -0.011065143 -0.1042512 0.19099842 -0.11994265 -508.07488 0 1129100 -508.07488 -508.07488 -0.0027444668 -0.0046280962 -0.0021274044 -0.0014778999 -508.07488 0 1129200 -508.07488 -508.07488 -1.3220116e-05 -1.8313895e-05 -5.2247924e-06 -1.6121661e-05 -508.07488 0 1129300 -508.07488 -508.07488 -1.7621136e-09 -5.2166283e-09 -7.3218743e-09 7.2521616e-09 -508.07488 0 1129333 -508.07488 -508.07488 -2.8796616e-08 -3.0918717e-08 -2.3385429e-08 -3.20857e-08 -508.07488 0 Loop time of 1.06646 on 1 procs for 778 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 = -508.07192116 -508.074882645 -508.074882645 Force two-norm initial, final = 0.785859 4.84085e-11 Force max component initial, final = 0.722677 2.53338e-11 Final line search alpha, max atom move = 1 2.53338e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84603 | 0.84603 | 0.84603 | 0.0 | 79.33 Neigh | 0.11606 | 0.11606 | 0.11606 | 0.0 | 10.88 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 2.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.07272 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 235 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 : 1129333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129333 -508.17735 -508.17735 -296.26882 -68.159895 149.41119 -970.05775 -508.17735 0 1129400 -508.18047 -508.18047 -21.918171 -67.078067 -25.20596 26.529514 -508.18047 0 1129500 -508.18058 -508.18058 -8.3833749 0.015034355 -4.9096998 -20.255459 -508.18058 0 1129600 -508.18059 -508.18059 -8.2598027 -11.95781 -11.002783 -1.8188153 -508.18059 0 1129700 -508.18059 -508.18059 -0.8888365 -1.5015332 -0.44799215 -0.71698411 -508.18059 0 1129800 -508.18059 -508.18059 0.40995664 0.26299172 0.55866846 0.40820975 -508.18059 0 1129900 -508.18059 -508.18059 -0.011066219 -0.0034721115 -0.0035570301 -0.026169515 -508.18059 0 1130000 -508.18059 -508.18059 0.00076796751 0.0021566992 -0.011202847 0.011350051 -508.18059 0 1130100 -508.18059 -508.18059 3.885069e-07 -6.8199351e-07 1.4028146e-06 4.4469956e-07 -508.18059 0 1130200 -508.18059 -508.18059 1.1237172e-08 6.2782487e-08 3.3103133e-09 -3.2381285e-08 -508.18059 0 1130210 -508.18059 -508.18059 -1.4200085e-09 -4.4855288e-09 8.8826824e-10 -6.6276496e-10 -508.18059 0 Loop time of 1.34987 on 1 procs for 877 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 = -508.177353633 -508.180591783 -508.180591783 Force two-norm initial, final = 0.809624 8.43304e-12 Force max component initial, final = 0.765663 3.53945e-12 Final line search alpha, max atom move = 1 3.53945e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 80.93 Neigh | 0.12898 | 0.12898 | 0.12898 | 0.0 | 9.55 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 2.68 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.07 Other | | 0.09111 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 250 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 : 1130210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130210 -508.26789 -508.26789 -336.77181 -333.09262 193.75088 -870.9737 -508.26789 0 1130300 -508.2703 -508.2703 -17.311817 -6.2776953 -3.7992487 -41.858507 -508.2703 0 1130400 -508.27033 -508.27033 0.28342746 1.4037425 -0.18679182 -0.36666831 -508.27033 0 1130500 -508.27033 -508.27033 0.33129041 -0.024337885 0.52587022 0.49233889 -508.27033 0 1130600 -508.27033 -508.27033 -0.22984088 0.63203767 -2.0184164 0.69685608 -508.27033 0 1130700 -508.27033 -508.27033 -0.012648049 0.13038406 -0.061305668 -0.10702254 -508.27033 0 1130800 -508.27033 -508.27033 -0.012662485 -0.3376178 0.073609082 0.22602127 -508.27033 0 1130900 -508.27033 -508.27033 0.0022366362 -0.005254325 -0.025822417 0.037786651 -508.27033 0 1131000 -508.27033 -508.27033 -0.0018714311 -0.002020537 -0.0020821356 -0.0015116207 -508.27033 0 1131100 -508.27033 -508.27033 -4.0467469e-05 -4.4665894e-05 -5.0992561e-05 -2.5743953e-05 -508.27033 0 1131200 -508.27033 -508.27033 -4.2093532e-09 2.7938198e-09 1.2877626e-09 -1.6709642e-08 -508.27033 0 1131276 -508.27033 -508.27033 2.9930984e-09 3.1074545e-09 2.5333959e-09 3.3384448e-09 -508.27033 0 Loop time of 2.01979 on 1 procs for 1066 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.267889222 -508.270327644 -508.270327644 Force two-norm initial, final = 0.777466 5.127e-12 Force max component initial, final = 0.687283 2.63447e-12 Final line search alpha, max atom move = 1 2.63447e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7498 | 1.7498 | 1.7498 | 0.0 | 86.64 Neigh | 0.047719 | 0.047719 | 0.047719 | 0.0 | 2.36 Comm | 0.036758 | 0.036758 | 0.036758 | 0.0 | 1.82 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.06 Other | | 0.184 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131276 -508.33642 -508.33642 -245.17309 -501.3676 305.50311 -539.65477 -508.33642 0 1131300 -508.33724 -508.33724 -15.790908 -10.541827 -21.822668 -15.00823 -508.33724 0 1131400 -508.33731 -508.33731 3.4744389 2.5014368 10.737724 -2.8158442 -508.33731 0 1131500 -508.33731 -508.33731 0.2024819 -0.43980581 -3.0410085 4.08826 -508.33731 0 1131600 -508.33731 -508.33731 1.659544 3.7989334 2.2492195 -1.069521 -508.33731 0 1131700 -508.33731 -508.33731 -0.69876357 -1.0656089 -0.026661732 -1.0040201 -508.33731 0 1131800 -508.33731 -508.33731 0.00076063848 -0.0031205082 -0.0016003972 0.0070028209 -508.33731 0 1131900 -508.33731 -508.33731 0.0011509391 0.016128839 0.0022635029 -0.014939524 -508.33731 0 1132000 -508.33731 -508.33731 0.0028207568 0.0028333765 0.002815209 0.0028136848 -508.33731 0 1132100 -508.33731 -508.33731 -1.8344977e-08 -4.38168e-08 -5.8963643e-08 4.7745511e-08 -508.33731 0 1132200 -508.33731 -508.33731 -9.7918991e-09 -1.9058194e-08 1.4019721e-10 -1.04577e-08 -508.33731 0 1132247 -508.33731 -508.33731 5.6118751e-09 2.1749854e-09 4.100165e-09 1.0560475e-08 -508.33731 0 Loop time of 1.17061 on 1 procs for 971 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 = -508.336417534 -508.337313367 -508.337313367 Force two-norm initial, final = 0.640022 9.73732e-12 Force max component initial, final = 0.425737 8.33129e-12 Final line search alpha, max atom move = 1 8.33129e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98099 | 0.98099 | 0.98099 | 0.0 | 83.80 Neigh | 0.06004 | 0.06004 | 0.06004 | 0.0 | 5.13 Comm | 0.030762 | 0.030762 | 0.030762 | 0.0 | 2.63 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.08 Other | | 0.09761 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132247 -508.37545 -508.37545 -103.55902 -566.76172 398.81788 -142.73321 -508.37545 0 1132300 -508.37561 -508.37561 5.1052308 19.950152 7.1135203 -11.74798 -508.37561 0 1132400 -508.37562 -508.37562 -0.37992809 0.89978193 -4.0174721 1.9779059 -508.37562 0 1132500 -508.37562 -508.37562 2.9490795 3.0188966 4.0420797 1.7862621 -508.37562 0 1132600 -508.37562 -508.37562 0.067428181 1.6757828 -1.0875149 -0.38598332 -508.37562 0 1132700 -508.37562 -508.37562 -0.0099050815 -0.019716275 -0.056817093 0.046818123 -508.37562 0 1132800 -508.37562 -508.37562 -0.0014310505 0.00030579317 -0.0028853597 -0.0017135849 -508.37562 0 1132900 -508.37562 -508.37562 -9.0087673e-05 -7.2570371e-05 -0.00011185268 -8.5839966e-05 -508.37562 0 1133000 -508.37562 -508.37562 -5.9140159e-07 -8.0353971e-07 -7.4123368e-07 -2.2943138e-07 -508.37562 0 1133100 -508.37562 -508.37562 3.8813742e-09 3.4163785e-09 5.9463489e-09 2.2813953e-09 -508.37562 0 1133139 -508.37562 -508.37562 -2.5131539e-09 2.8636866e-09 -2.8442246e-09 -7.5589236e-09 -508.37562 0 Loop time of 1.24732 on 1 procs for 892 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 = -508.375450879 -508.37562043 -508.37562043 Force two-norm initial, final = 0.559096 9.17972e-12 Force max component initial, final = 0.447053 5.96221e-12 Final line search alpha, max atom move = 1 5.96221e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 89.38 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 1.12 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 2.08 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.09139 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133139 -508.38336 -508.38336 34.955761 -540.0392 452.17617 192.73031 -508.38336 0 1133200 -508.38362 -508.38362 -2.9970619 -2.1694492 -3.3069419 -3.5147948 -508.38362 0 1133300 -508.38362 -508.38362 1.0557081 -0.19922315 3.4365648 -0.070217414 -508.38362 0 1133400 -508.38362 -508.38362 0.10385705 0.22176404 -0.27943953 0.36924664 -508.38362 0 1133500 -508.38362 -508.38362 0.45590516 -0.92033218 2.6114049 -0.32335729 -508.38362 0 1133600 -508.38362 -508.38362 0.015706274 0.015419703 0.019141173 0.012557948 -508.38362 0 1133700 -508.38362 -508.38362 0.00046721706 0.00052179404 0.00051872851 0.00036112863 -508.38362 0 1133800 -508.38362 -508.38362 7.0087328e-06 1.505318e-05 6.262892e-06 -2.8987322e-07 -508.38362 0 1133900 -508.38362 -508.38362 -3.0538929e-09 -1.0000538e-09 -3.1955288e-09 -4.966096e-09 -508.38362 0 1133959 -508.38362 -508.38362 7.9052893e-09 9.6414225e-09 5.6801566e-09 8.3942889e-09 -508.38362 0 Loop time of 0.931505 on 1 procs for 820 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 = -508.38336368 -508.383624443 -508.383624443 Force two-norm initial, final = 0.578923 1.32008e-11 Force max component initial, final = 0.425949 7.60683e-12 Final line search alpha, max atom move = 1 7.60683e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82147 | 0.82147 | 0.82147 | 0.0 | 88.19 Neigh | 0.0099399 | 0.0099399 | 0.0099399 | 0.0 | 1.07 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.07505 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133959 -508.36199 -508.36199 118.69439 -500.46619 472.94489 383.60449 -508.36199 0 1134000 -508.36248 -508.36248 3.4239799 38.27962 20.708641 -48.716321 -508.36248 0 1134100 -508.36249 -508.36249 -1.1481195 1.0516501 -3.1411498 -1.3548587 -508.36249 0 1134200 -508.36249 -508.36249 0.32341982 0.076249021 0.93247038 -0.038459957 -508.36249 0 1134265 -508.36249 -508.36249 0.0012491111 0.022577726 -0.03709635 0.018265957 -508.36249 0 Loop time of 0.489273 on 1 procs for 306 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 = -508.361985459 -508.362494351 -508.362494351 Force two-norm initial, final = 0.62843 5.66287e-05 Force max component initial, final = 0.394745 2.92552e-05 Final line search alpha, max atom move = 1 2.92552e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 81.81 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 4.41 Comm | 0.03415 | 0.03415 | 0.03415 | 0.0 | 6.98 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.07 Other | | 0.0329 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134265 -508.31345 -508.31345 137.93249 -488.62915 468.54638 433.88024 -508.31345 0 1134300 -508.31397 -508.31397 4.5220746 11.821457 -7.954766 9.6995327 -508.31397 0 1134400 -508.31399 -508.31399 -1.2512435 -3.3685925 -0.16634744 -0.21879045 -508.31399 0 1134500 -508.31399 -508.31399 -0.3221463 0.53902086 -0.16364194 -1.3418178 -508.31399 0 1134600 -508.31399 -508.31399 0.2001228 -0.018884213 -0.41104798 1.0303006 -508.31399 0 1134700 -508.31399 -508.31399 -0.00011961067 -0.00021809945 -5.2427409e-05 -8.8305142e-05 -508.31399 0 1134800 -508.31399 -508.31399 -3.7187965e-06 -1.4581433e-06 -1.2783535e-05 3.0852889e-06 -508.31399 0 1134900 -508.31399 -508.31399 2.0521777e-08 1.0940986e-08 2.6565959e-08 2.4058388e-08 -508.31399 0 1134920 -508.31399 -508.31399 3.7372146e-09 2.1409475e-09 5.8353345e-09 3.2353619e-09 -508.31399 0 Loop time of 0.949574 on 1 procs for 655 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 = -508.313453606 -508.313993805 -508.313993805 Force two-norm initial, final = 0.641094 5.95505e-12 Force max component initial, final = 0.385433 4.60229e-12 Final line search alpha, max atom move = 1 4.60229e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80326 | 0.80326 | 0.80326 | 0.0 | 84.59 Neigh | 0.022991 | 0.022991 | 0.022991 | 0.0 | 2.42 Comm | 0.019844 | 0.019844 | 0.019844 | 0.0 | 2.09 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.1026 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134920 -508.24108 -508.24108 146.04324 -459.31952 443.51025 453.939 -508.24108 0 1135000 -508.24163 -508.24163 5.6600333 16.047328 8.7370098 -7.804238 -508.24163 0 1135100 -508.24163 -508.24163 0.6353831 1.6055648 2.1295642 -1.8289797 -508.24163 0 1135200 -508.24163 -508.24163 0.36569164 0.085626421 -0.63657037 1.6480189 -508.24163 0 1135300 -508.24163 -508.24163 -1.0003155 -1.9088015 -0.99687713 -0.095267829 -508.24163 0 1135400 -508.24163 -508.24163 -0.0067014002 -0.0084944701 -0.0038317187 -0.0077780119 -508.24163 0 1135500 -508.24163 -508.24163 -7.4115316e-06 -6.1495846e-06 -9.7864432e-06 -6.298567e-06 -508.24163 0 1135600 -508.24163 -508.24163 -1.2732011e-06 -7.2380035e-07 -1.5109032e-06 -1.5848998e-06 -508.24163 0 1135679 -508.24163 -508.24163 1.0596942e-08 6.7683053e-09 8.736067e-09 1.6286453e-08 -508.24163 0 Loop time of 0.899784 on 1 procs for 759 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 = -508.241076348 -508.241630624 -508.241630624 Force two-norm initial, final = 0.625104 1.87781e-11 Force max component initial, final = 0.362341 1.28472e-11 Final line search alpha, max atom move = 1 1.28472e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79664 | 0.79664 | 0.79664 | 0.0 | 88.54 Neigh | 0.01622 | 0.01622 | 0.01622 | 0.0 | 1.80 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.40 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.0645 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135679 -508.15357 -508.15357 222.87392 -309.94469 402.08506 576.4814 -508.15357 0 1135700 -508.15442 -508.15442 -18.915875 -19.210864 -9.6880116 -27.848749 -508.15442 0 1135800 -508.15453 -508.15453 -0.86103639 -1.1629072 2.8342876 -4.2544896 -508.15453 0 1135900 -508.15453 -508.15453 0.44232386 0.36059391 0.45184244 0.51453523 -508.15453 0 1136000 -508.15453 -508.15453 0.1915476 0.26159137 0.18570344 0.127348 -508.15453 0 1136100 -508.15453 -508.15453 0.0020198799 0.0003862712 -0.00084028827 0.0065136568 -508.15453 0 1136200 -508.15453 -508.15453 0.00064916511 0.00083146076 0.00061656682 0.00049946776 -508.15453 0 1136300 -508.15453 -508.15453 7.0854329e-08 1.0267671e-06 4.7586967e-07 -1.2900738e-06 -508.15453 0 1136400 -508.15453 -508.15453 1.2605037e-07 2.9104985e-07 8.4300484e-08 2.8007794e-09 -508.15453 0 1136408 -508.15453 -508.15453 1.7101816e-08 2.5829911e-09 1.6976945e-08 3.1745513e-08 -508.15453 0 Loop time of 0.806702 on 1 procs for 729 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 = -508.153572809 -508.154529927 -508.154529927 Force two-norm initial, final = 0.619738 3.36818e-11 Force max component initial, final = 0.454804 2.50444e-11 Final line search alpha, max atom move = 1 2.50444e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69272 | 0.69272 | 0.69272 | 0.0 | 85.87 Neigh | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.74 Comm | 0.022569 | 0.022569 | 0.022569 | 0.0 | 2.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.06836 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136408 -508.0672 -508.0672 347.95174 -52.443129 347.44985 748.8485 -508.0672 0 1136500 -508.06901 -508.06901 31.74364 37.906338 45.576339 11.748242 -508.06901 0 1136600 -508.06901 -508.06901 -1.5598018 0.65910543 -4.1986361 -1.1398749 -508.06901 0 1136700 -508.06901 -508.06901 -1.4719625 0.25609269 -2.954837 -1.7171433 -508.06901 0 1136800 -508.06901 -508.06901 -0.032617718 -0.039542727 -0.056806681 -0.0015037439 -508.06901 0 1136900 -508.06901 -508.06901 0.0044977234 0.0053691789 0.0040222408 0.0041017504 -508.06901 0 1137000 -508.06901 -508.06901 -3.8967805e-05 -2.8750929e-05 -4.800311e-05 -4.0149377e-05 -508.06901 0 1137100 -508.06901 -508.06901 1.0028204e-07 9.0610349e-08 1.1158754e-07 9.8648238e-08 -508.06901 0 1137200 -508.06901 -508.06901 -2.0125832e-08 -4.4063443e-08 -2.8762453e-08 1.24484e-08 -508.06901 0 1137269 -508.06901 -508.06901 8.0224786e-10 5.3156802e-09 -2.6803878e-09 -2.2854879e-10 -508.06901 0 Loop time of 1.03596 on 1 procs for 861 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 = -508.067195924 -508.069010359 -508.069010359 Force two-norm initial, final = 0.677264 4.86769e-12 Force max component initial, final = 0.590877 4.19555e-12 Final line search alpha, max atom move = 1 4.19555e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88149 | 0.88149 | 0.88149 | 0.0 | 85.09 Neigh | 0.030666 | 0.030666 | 0.030666 | 0.0 | 2.96 Comm | 0.026739 | 0.026739 | 0.026739 | 0.0 | 2.58 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.08 Other | | 0.09603 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137269 -507.9964 -507.9964 320.66431 25.559859 270.5271 665.90599 -507.9964 0 1137300 -507.9978 -507.9978 -4.1778742 -4.8883526 -11.344671 3.6994008 -507.9978 0 1137400 -507.99791 -507.99791 3.4245805 3.0569027 5.8879486 1.3288902 -507.99791 0 1137500 -507.99791 -507.99791 -2.0666021 -1.8656399 -2.3717751 -1.9623914 -507.99791 0 1137600 -507.99792 -507.99792 0.35054745 -0.43792135 0.32596087 1.1636028 -507.99792 0 1137700 -507.99792 -507.99792 0.34940334 0.21457006 0.35176395 0.48187601 -507.99792 0 1137800 -507.99792 -507.99792 -0.00036679112 -0.00018040579 0.00018558718 -0.0011055548 -507.99792 0 1137900 -507.99792 -507.99792 2.279039e-07 -6.0948832e-07 -2.4311194e-08 1.3175112e-06 -507.99792 0 1138000 -507.99792 -507.99792 3.5629627e-09 -1.3974581e-10 5.5016676e-09 5.3269664e-09 -507.99792 0 1138072 -507.99792 -507.99792 -9.5318678e-10 -5.2420198e-10 -2.5906355e-09 2.5527719e-10 -507.99792 0 Loop time of 1.82788 on 1 procs for 803 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.996404856 -507.997915391 -507.997915391 Force two-norm initial, final = 0.590627 3.33292e-12 Force max component initial, final = 0.525563 2.04507e-12 Final line search alpha, max atom move = 1 2.04507e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 82.71 Neigh | 0.068413 | 0.068413 | 0.068413 | 0.0 | 3.74 Comm | 0.083508 | 0.083508 | 0.083508 | 0.0 | 4.57 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.05 Other | | 0.1629 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138072 -507.94419 -507.94419 218.26388 10.662553 184.84165 459.28744 -507.94419 0 1138100 -507.94485 -507.94485 -93.493663 -136.92784 -27.951691 -115.60146 -507.94485 0 1138200 -507.94492 -507.94492 -0.11098671 -0.98552836 1.2019246 -0.54935635 -507.94492 0 1138300 -507.94492 -507.94492 0.51076731 0.54487954 0.51196412 0.47545825 -507.94492 0 1138400 -507.94492 -507.94492 0.057239421 0.18182014 0.016096519 -0.026198399 -507.94492 0 1138500 -507.94492 -507.94492 -0.011929563 -0.037226589 0.015996514 -0.014558613 -507.94492 0 1138600 -507.94492 -507.94492 -0.00012601011 -0.00015400848 -0.00011380191 -0.00011021994 -507.94492 0 1138700 -507.94492 -507.94492 -3.3163622e-07 -9.5372946e-07 -1.7072227e-07 1.2954308e-07 -507.94492 0 1138766 -507.94492 -507.94492 -3.8276459e-09 -5.1296564e-09 -4.1423722e-09 -2.2109093e-09 -507.94492 0 Loop time of 1.09527 on 1 procs for 694 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 = -507.944190025 -507.944924483 -507.944924483 Force two-norm initial, final = 0.406393 6.60293e-12 Force max component initial, final = 0.362579 4.05025e-12 Final line search alpha, max atom move = 1 4.05025e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90545 | 0.90545 | 0.90545 | 0.0 | 82.67 Neigh | 0.030413 | 0.030413 | 0.030413 | 0.0 | 2.78 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 3.20 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.1234 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138766 -507.9105 -507.9105 88.925639 -43.056465 87.638594 222.19479 -507.9105 0 1138800 -507.91066 -507.91066 -1.7868317 -3.1479959 -3.4639565 1.2514573 -507.91066 0 1138900 -507.91068 -507.91068 -1.5193412 -1.1019418 -1.202889 -2.253193 -507.91068 0 1139000 -507.91068 -507.91068 -0.035682004 0.066562997 -0.016573225 -0.15703578 -507.91068 0 1139100 -507.91068 -507.91068 0.24102987 0.38281709 0.25709541 0.083177124 -507.91068 0 1139200 -507.91068 -507.91068 -0.065161989 -0.11968384 -0.049817899 -0.025984228 -507.91068 0 1139300 -507.91068 -507.91068 -0.0057892595 -0.0035524874 -0.0056983858 -0.0081169054 -507.91068 0 1139400 -507.91068 -507.91068 -6.3754186e-05 5.6776721e-05 -0.00048990982 0.00024187055 -507.91068 0 1139401 -507.91068 -507.91068 5.4436306e-05 -3.3839029e-06 0.00015991885 6.7739702e-06 -507.91068 0 Loop time of 0.91577 on 1 procs for 635 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 = -507.910501249 -507.910675332 -507.910675332 Force two-norm initial, final = 0.198447 2.53178e-07 Force max component initial, final = 0.17544 1.26276e-07 Final line search alpha, max atom move = 1 1.26276e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81612 | 0.81612 | 0.81612 | 0.0 | 89.12 Neigh | 0.010501 | 0.010501 | 0.010501 | 0.0 | 1.15 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 2.27 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.08 Other | | 0.06747 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139401 -507.89506 -507.89506 -29.451941 -61.065223 -20.000022 -7.2905784 -507.89506 0 1139500 -507.89508 -507.89508 2.8386394 3.3872624 2.4369785 2.6916774 -507.89508 0 1139600 -507.89508 -507.89508 -0.056982004 -0.044602636 -0.032537202 -0.093806173 -507.89508 0 1139700 -507.89508 -507.89508 6.465353e-05 -1.6987729e-05 -0.00017671485 0.00038766317 -507.89508 0 1139800 -507.89508 -507.89508 4.0315218e-07 2.3524068e-06 -2.6309274e-06 1.4879771e-06 -507.89508 0 1139900 -507.89508 -507.89508 -9.3764587e-09 -4.3403683e-09 -2.5466254e-08 1.6772465e-09 -507.89508 0 1139966 -507.89508 -507.89508 -7.2012399e-09 3.3890897e-10 -5.204921e-09 -1.6737708e-08 -507.89508 0 Loop time of 0.962341 on 1 procs for 565 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.895060054 -507.895082077 -507.895082077 Force two-norm initial, final = 0.0550451 1.41148e-11 Force max component initial, final = 0.0482196 1.32165e-11 Final line search alpha, max atom move = 1 1.32165e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85157 | 0.85157 | 0.85157 | 0.0 | 88.49 Neigh | 0.0051532 | 0.0051532 | 0.0051532 | 0.0 | 0.54 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 1.88 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.08674 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139966 -507.89898 -507.89898 -139.52361 -79.207732 -121.90834 -217.45476 -507.89898 0 1140000 -507.89926 -507.89926 8.5610769 15.169597 3.4938048 7.0198288 -507.89926 0 1140100 -507.89927 -507.89927 0.36995394 0.51704363 1.0182609 -0.42544268 -507.89927 0 1140200 -507.89927 -507.89927 -0.14169095 -0.55711951 -0.4658302 0.59787686 -507.89927 0 1140300 -507.89927 -507.89927 0.23505658 -0.016633379 0.21272943 0.50907368 -507.89927 0 1140400 -507.89927 -507.89927 0.00087261872 0.0015220665 0.0013104533 -0.00021466367 -507.89927 0 1140478 -507.89927 -507.89927 3.2443326e-07 3.4819159e-07 -3.7641159e-05 3.8266268e-05 -507.89927 0 Loop time of 0.922354 on 1 procs for 512 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.898976598 -507.899269004 -507.899269004 Force two-norm initial, final = 0.219181 4.96136e-08 Force max component initial, final = 0.171707 3.02145e-08 Final line search alpha, max atom move = 1 3.02145e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76943 | 0.76943 | 0.76943 | 0.0 | 83.42 Neigh | 0.014197 | 0.014197 | 0.014197 | 0.0 | 1.54 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 1.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.1206 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140478 -507.92393 -507.92393 -219.19892 -64.126173 -207.94327 -385.52733 -507.92393 0 1140500 -507.9247 -507.9247 -25.845362 34.95951 -91.361457 -21.134138 -507.9247 0 1140600 -507.9248 -507.9248 1.3447606 1.4274489 -1.1611319 3.7679649 -507.9248 0 1140700 -507.9248 -507.9248 0.53215772 0.67606473 0.45266747 0.46774096 -507.9248 0 1140800 -507.9248 -507.9248 0.14665972 0.32094347 -0.17122203 0.29025773 -507.9248 0 1140900 -507.9248 -507.9248 -0.097784786 -0.38953866 -0.25350603 0.34969034 -507.9248 0 1141000 -507.9248 -507.9248 -0.00016321496 -0.0023115346 -0.0031970184 0.0050189081 -507.9248 0 1141100 -507.9248 -507.9248 -0.00019382468 0.0004346943 -0.00056976237 -0.00044640597 -507.9248 0 1141200 -507.9248 -507.9248 -3.873616e-06 -4.2529686e-06 -3.6791743e-06 -3.688705e-06 -507.9248 0 1141300 -507.9248 -507.9248 -3.6820848e-08 -3.5279599e-08 -4.5070356e-08 -3.0112589e-08 -507.9248 0 1141400 -507.9248 -507.9248 -6.1132181e-09 -5.3053508e-09 -1.257864e-08 -4.5566326e-10 -507.9248 0 1141478 -507.9248 -507.9248 2.9455604e-09 3.0465626e-09 2.604677e-09 3.1854416e-09 -507.9248 0 Loop time of 2.05884 on 1 procs for 1000 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 = -507.923932451 -507.924804909 -507.924804909 Force two-norm initial, final = 0.371307 4.57663e-12 Force max component initial, final = 0.304383 2.51484e-12 Final line search alpha, max atom move = 1 2.51484e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 85.76 Neigh | 0.025367 | 0.025367 | 0.025367 | 0.0 | 1.23 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 5.91 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.1449 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141478 -507.96974 -507.96974 -262.8383 -1.979808 -289.55405 -496.98105 -507.96974 0 1141500 -507.97105 -507.97105 -14.43848 -59.144235 33.496416 -17.667619 -507.97105 0 1141600 -507.97122 -507.97122 -3.6918576 -3.5294364 8.3984337 -15.94457 -507.97122 0 1141700 -507.97122 -507.97122 -0.30140727 -1.5544511 -0.15952276 0.80975203 -507.97122 0 1141800 -507.97122 -507.97122 0.69169684 0.84869084 -0.88475441 2.1111541 -507.97122 0 1141900 -507.97123 -507.97123 0.017192883 0.019497631 0.018229459 0.01385156 -507.97123 0 1142000 -507.97123 -507.97123 9.027778e-05 6.7068832e-05 5.6538978e-05 0.00014722553 -507.97123 0 1142100 -507.97123 -507.97123 6.1333464e-05 5.6701559e-05 8.3720673e-05 4.3578161e-05 -507.97123 0 1142200 -507.97123 -507.97123 -3.4515116e-08 -1.2515975e-07 -4.4836684e-08 6.645108e-08 -507.97123 0 1142300 -507.97123 -507.97123 1.87921e-08 -4.151976e-11 3.1201049e-08 2.521677e-08 -507.97123 0 1142384 -507.97123 -507.97123 6.4743343e-10 2.6573533e-09 2.0498593e-09 -2.7649123e-09 -507.97123 0 Loop time of 1.1175 on 1 procs for 906 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 = -507.96974463 -507.971225063 -507.971225063 Force two-norm initial, final = 0.483188 4.17832e-12 Force max component initial, final = 0.392296 2.1824e-12 Final line search alpha, max atom move = 1 2.1824e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95888 | 0.95888 | 0.95888 | 0.0 | 85.81 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 3.61 Comm | 0.029431 | 0.029431 | 0.029431 | 0.0 | 2.63 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.08758 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142384 -508.03104 -508.03104 -169.94098 241.27012 -357.98557 -393.10748 -508.03104 0 1142400 -508.03198 -508.03198 -14.733744 -13.889573 -26.461999 -3.8496609 -508.03198 0 1142500 -508.03209 -508.03209 -0.66711663 -4.4225641 0.36651185 2.0547024 -508.03209 0 1142600 -508.0321 -508.0321 0.542622 1.1207673 0.17559943 0.33149926 -508.0321 0 1142700 -508.0321 -508.0321 -0.47926188 -1.0843677 -0.50756133 0.15414341 -508.0321 0 1142800 -508.0321 -508.0321 -0.0049407907 0.20609572 0.017986447 -0.23890454 -508.0321 0 1142900 -508.0321 -508.0321 0.0017794155 0.0067418001 0.0025094018 -0.0039129555 -508.0321 0 1142997 -508.0321 -508.0321 2.3863898e-05 6.7901859e-05 3.1207197e-05 -2.7517363e-05 -508.0321 0 Loop time of 1.30844 on 1 procs for 613 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 = -508.031040434 -508.032097637 -508.032097637 Force two-norm initial, final = 0.483858 8.0367e-08 Force max component initial, final = 0.310224 5.35697e-08 Final line search alpha, max atom move = 1 5.35697e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 84.40 Neigh | 0.047406 | 0.047406 | 0.047406 | 0.0 | 3.62 Comm | 0.051886 | 0.051886 | 0.051886 | 0.0 | 3.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.104 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142997 -508.09169 -508.09169 -5.6745041 547.52416 -410.61095 -153.93673 -508.09169 0 1143000 -508.09191 -508.09191 419.06147 442.99142 576.63608 237.5569 -508.09191 0 1143100 -508.09206 -508.09206 8.6377361 10.614264 10.042417 5.2565276 -508.09206 0 1143200 -508.09206 -508.09206 -1.4742187 0.1642072 -1.0039168 -3.5829466 -508.09206 0 1143300 -508.09206 -508.09206 -1.2300543 -2.4831573 -1.5358133 0.32880766 -508.09206 0 1143400 -508.09206 -508.09206 0.062809742 0.049166285 0.079611588 0.059651352 -508.09206 0 1143500 -508.09206 -508.09206 -1.3035094e-05 -0.00041176372 -0.00017938943 0.00055204787 -508.09206 0 1143600 -508.09206 -508.09206 -3.9567649e-07 -7.7705762e-06 -4.6301328e-05 5.2884875e-05 -508.09206 0 1143700 -508.09206 -508.09206 1.865724e-09 -5.1177228e-09 3.6891906e-08 -2.6177012e-08 -508.09206 0 1143800 -508.09206 -508.09206 5.0626439e-09 2.6451286e-09 4.3659828e-09 8.1768203e-09 -508.09206 0 1143847 -508.09206 -508.09206 1.0768857e-09 1.2102153e-09 1.3278079e-09 6.9263399e-10 -508.09206 0 Loop time of 1.66348 on 1 procs for 850 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 = -508.091691758 -508.092062733 -508.092062733 Force two-norm initial, final = 0.560076 2.00271e-12 Force max component initial, final = 0.432014 1.04788e-12 Final line search alpha, max atom move = 1 1.04788e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4533 | 1.4533 | 1.4533 | 0.0 | 87.36 Neigh | 0.059688 | 0.059688 | 0.059688 | 0.0 | 3.59 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 1.65 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.1219 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143847 -508.13876 -508.13876 25.271555 645.37137 -450.61563 -118.94108 -508.13876 0 1143900 -508.13905 -508.13905 -17.046206 -31.546636 -15.923563 -3.6684194 -508.13905 0 1144000 -508.13906 -508.13906 1.2003236 4.0529796 -0.37479487 -0.077213882 -508.13906 0 1144100 -508.13906 -508.13906 0.30866838 0.913845 0.85066059 -0.83850047 -508.13906 0 1144200 -508.13906 -508.13906 0.27644388 1.7002294 0.67284937 -1.5437471 -508.13906 0 1144300 -508.13906 -508.13906 0.011615921 0.0080019299 0.0052484542 0.02159738 -508.13906 0 1144400 -508.13906 -508.13906 3.9442145e-06 6.2301441e-05 -3.8419026e-05 -1.2049771e-05 -508.13906 0 1144500 -508.13906 -508.13906 5.6542256e-08 4.5060686e-08 5.1413264e-08 7.3152818e-08 -508.13906 0 1144575 -508.13906 -508.13906 4.3795578e-10 1.3695548e-08 -9.704627e-10 -1.1411218e-08 -508.13906 0 Loop time of 1.31206 on 1 procs for 728 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.138762106 -508.139055479 -508.139055479 Force two-norm initial, final = 0.631493 1.43773e-11 Force max component initial, final = 0.509205 1.08025e-11 Final line search alpha, max atom move = 1 1.08025e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1457 | 1.1457 | 1.1457 | 0.0 | 87.32 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 1.97 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 1.70 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.06 Other | | 0.1173 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144575 -508.16744 -508.16744 -20.983486 617.978 -472.49182 -208.43664 -508.16744 0 1144600 -508.1678 -508.1678 35.517973 31.481756 45.606148 29.466016 -508.1678 0 1144700 -508.16783 -508.16783 0.78505605 0.99354265 0.39260939 0.9690161 -508.16783 0 1144800 -508.16783 -508.16783 0.042151721 0.23734412 0.0012467635 -0.11213572 -508.16783 0 1144882 -508.16783 -508.16783 0.1045356 0.12131543 0.03799776 0.1542936 -508.16783 0 Loop time of 0.444299 on 1 procs for 307 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.167436753 -508.167826781 -508.167826781 Force two-norm initial, final = 0.639444 0.00015918 Force max component initial, final = 0.487588 0.000121746 Final line search alpha, max atom move = 1 0.000121746 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37953 | 0.37953 | 0.37953 | 0.0 | 85.42 Neigh | 0.014459 | 0.014459 | 0.014459 | 0.0 | 3.25 Comm | 0.009691 | 0.009691 | 0.009691 | 0.0 | 2.18 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.07 Other | | 0.04024 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144882 -508.17611 -508.17611 -52.970342 565.0459 -472.64501 -251.31191 -508.17611 0 1144900 -508.17646 -508.17646 12.122163 47.078506 58.732389 -69.444406 -508.17646 0 1145000 -508.17651 -508.17651 -0.93093161 -0.67357823 -1.1549256 -0.96429098 -508.17651 0 1145100 -508.17651 -508.17651 0.024505614 0.32949836 0.046638034 -0.30261955 -508.17651 0 1145135 -508.17651 -508.17651 0.074895591 0.1866394 0.001922531 0.036124848 -508.17651 0 Loop time of 0.280669 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.176113018 -508.176512289 -508.176512289 Force two-norm initial, final = 0.617687 0.000167299 Force max component initial, final = 0.445803 0.000147197 Final line search alpha, max atom move = 1 0.000147197 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22911 | 0.22911 | 0.22911 | 0.0 | 81.63 Neigh | 0.020192 | 0.020192 | 0.020192 | 0.0 | 7.19 Comm | 0.0084527 | 0.0084527 | 0.0084527 | 0.0 | 3.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.11 Other | | 0.02254 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145135 -508.16346 -508.16346 -31.275077 517.68202 -450.73022 -160.77703 -508.16346 0 1145200 -508.16364 -508.16364 -3.0240371 5.480022 -3.1321733 -11.41996 -508.16364 0 1145300 -508.16365 -508.16365 -1.0058446 0.32504718 -4.5993103 1.2567294 -508.16365 0 1145400 -508.16365 -508.16365 0.66675043 -0.70854277 2.4812817 0.22751238 -508.16365 0 1145500 -508.16365 -508.16365 0.84073276 0.7000503 2.5757569 -0.75360891 -508.16365 0 1145600 -508.16365 -508.16365 0.043214184 0.055363195 0.030563133 0.043716225 -508.16365 0 1145700 -508.16365 -508.16365 0.00075981681 -0.0017864413 -0.00023668183 0.0043025735 -508.16365 0 1145800 -508.16365 -508.16365 1.2191775e-07 -8.580638e-06 4.1521115e-06 4.7942797e-06 -508.16365 0 1145900 -508.16365 -508.16365 -8.2682589e-07 -1.041303e-06 -4.8666375e-07 -9.5251094e-07 -508.16365 0 1146000 -508.16365 -508.16365 -1.3017418e-08 5.1032973e-09 -4.6958434e-08 2.802883e-09 -508.16365 0 1146039 -508.16365 -508.16365 5.0124486e-09 9.9253922e-10 7.6922241e-09 6.3525824e-09 -508.16365 0 Loop time of 1.61793 on 1 procs for 904 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 = -508.1634645 -508.163646078 -508.163646078 Force two-norm initial, final = 0.557012 8.76779e-12 Force max component initial, final = 0.408404 6.06961e-12 Final line search alpha, max atom move = 1 6.06961e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4246 | 1.4246 | 1.4246 | 0.0 | 88.05 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.26 Comm | 0.03955 | 0.03955 | 0.03955 | 0.0 | 2.44 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.1323 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146039 -508.12786 -508.12786 31.733805 433.02448 -399.95783 62.13476 -508.12786 0 1146100 -508.12805 -508.12805 2.4225652 2.6070468 3.5598543 1.1007945 -508.12805 0 1146200 -508.12806 -508.12806 -0.77558392 -1.8683556 -1.5109561 1.0525599 -508.12806 0 1146300 -508.12806 -508.12806 0.41975264 1.0896628 0.46822657 -0.29863145 -508.12806 0 1146400 -508.12806 -508.12806 0.0023546388 -0.090530799 -0.029220871 0.12681559 -508.12806 0 1146500 -508.12806 -508.12806 -0.05480591 -0.040151198 -0.038430165 -0.085836367 -508.12806 0 1146600 -508.12806 -508.12806 -0.0030036268 -0.0071857274 -0.0046443553 0.0028192023 -508.12806 0 1146700 -508.12806 -508.12806 -5.6404794e-06 -0.00021025388 -0.00021394766 0.00040728011 -508.12806 0 1146800 -508.12806 -508.12806 -2.4411108e-06 -8.1365759e-06 -5.4987229e-07 1.3631159e-06 -508.12806 0 1146889 -508.12806 -508.12806 -1.0296412e-08 -2.0949961e-08 1.2389851e-08 -2.2329125e-08 -508.12806 0 Loop time of 0.993326 on 1 procs for 850 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 = -508.127861988 -508.128055487 -508.128055487 Force two-norm initial, final = 0.470804 2.77069e-11 Force max component initial, final = 0.341602 1.7615e-11 Final line search alpha, max atom move = 1 1.7615e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86784 | 0.86784 | 0.86784 | 0.0 | 87.37 Neigh | 0.0072932 | 0.0072932 | 0.0072932 | 0.0 | 0.73 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.47 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.09 Other | | 0.09255 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146889 -508.0701 -508.0701 114.51793 283.50803 -311.35701 371.40276 -508.0701 0 1146900 -508.07098 -508.07098 -12.849623 -5.0106344 -7.3973923 -26.140843 -508.07098 0 1147000 -508.07119 -508.07119 -1.8556387 -3.307718 -5.1185848 2.8593868 -508.07119 0 1147100 -508.07119 -508.07119 -0.016712608 -0.15439044 0.067949248 0.036303366 -508.07119 0 1147200 -508.07119 -508.07119 0.00016712206 -0.0079967085 0.010051207 -0.0015531325 -508.07119 0 1147300 -508.07119 -508.07119 6.4341597e-06 6.9364281e-06 6.8485112e-06 5.5175399e-06 -508.07119 0 1147400 -508.07119 -508.07119 -6.3890011e-09 -3.2597096e-09 -1.0495969e-08 -5.411325e-09 -508.07119 0 1147442 -508.07119 -508.07119 -1.3050074e-09 8.0243912e-10 -9.2848318e-10 -3.7889782e-09 -508.07119 0 Loop time of 0.58678 on 1 procs for 553 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 = -508.070095249 -508.071187905 -508.071187905 Force two-norm initial, final = 0.464995 4.15557e-12 Force max component initial, final = 0.293001 2.98904e-12 Final line search alpha, max atom move = 1 2.98904e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50014 | 0.50014 | 0.50014 | 0.0 | 85.24 Neigh | 0.019288 | 0.019288 | 0.019288 | 0.0 | 3.29 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.86 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.10 Other | | 0.04985 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147442 -507.9951 -507.9951 179.87248 97.784478 -217.12961 658.96256 -507.9951 0 1147500 -507.99757 -507.99757 -22.332095 -24.428807 -8.1013392 -34.466137 -507.99757 0 1147600 -507.99763 -507.99763 3.4103405 2.3968672 2.3083746 5.5257797 -507.99763 0 1147700 -507.99763 -507.99763 -0.27281937 0.52504961 0.4958468 -1.8393545 -507.99763 0 1147800 -507.99763 -507.99763 0.061375006 -0.1295523 0.17680583 0.13687149 -507.99763 0 1147900 -507.99763 -507.99763 -0.031624205 -0.038078999 -0.033496262 -0.023297354 -507.99763 0 1147938 -507.99763 -507.99763 -0.0089968083 -0.022203719 0.0060563517 -0.010843057 -507.99763 0 Loop time of 0.611509 on 1 procs for 496 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 = -507.995095702 -507.997630507 -507.997630507 Force two-norm initial, final = 0.59192 2.29372e-05 Force max component initial, final = 0.519939 1.75236e-05 Final line search alpha, max atom move = 1 1.75236e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52804 | 0.52804 | 0.52804 | 0.0 | 86.35 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 4.22 Comm | 0.015367 | 0.015367 | 0.015367 | 0.0 | 2.51 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.08 Other | | 0.04166 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147938 -507.90757 -507.90757 147.56652 -124.00191 -192.23729 758.93877 -507.90757 0 1148000 -507.91039 -507.91039 -11.010735 -13.412293 -4.9185009 -14.70141 -507.91039 0 1148100 -507.91044 -507.91044 -0.16779794 -0.15743759 -0.41802178 0.072065541 -507.91044 0 1148200 -507.91044 -507.91044 -0.098071741 -0.52558354 0.20006453 0.031303788 -507.91044 0 1148300 -507.91044 -507.91044 0.0005887849 0.0013980492 -0.00012283769 0.00049114318 -507.91044 0 1148395 -507.91044 -507.91044 -1.6948022e-07 -6.1819598e-07 3.1543268e-07 -2.0567736e-07 -507.91044 0 Loop time of 1.07369 on 1 procs for 457 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 = -507.907568138 -507.910444934 -507.910444934 Force two-norm initial, final = 0.665739 5.00795e-09 Force max component initial, final = 0.59897 1.18154e-09 Final line search alpha, max atom move = 1 1.18154e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8562 | 0.8562 | 0.8562 | 0.0 | 79.74 Neigh | 0.083009 | 0.083009 | 0.083009 | 0.0 | 7.73 Comm | 0.017295 | 0.017295 | 0.017295 | 0.0 | 1.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1166 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148395 -507.80709 -507.80709 97.045578 -305.7096 -181.3175 778.16384 -507.80709 0 1148400 -507.809 -507.809 -134.67482 -31.103264 -248.39055 -124.53064 -507.809 0 1148500 -507.80984 -507.80984 -6.4018013 -4.9629794 -11.009454 -3.2329705 -507.80984 0 1148600 -507.80985 -507.80985 -2.1278956 -2.841082 -3.9852602 0.44265546 -507.80985 0 1148700 -507.80985 -507.80985 1.4242009 2.1321813 -0.72320242 2.8636239 -507.80985 0 1148800 -507.80985 -507.80985 0.015743623 0.1078213 -0.010826172 -0.049764255 -507.80985 0 1148900 -507.80985 -507.80985 2.4020237e-05 -8.1953665e-05 -5.0550369e-05 0.00020456475 -507.80985 0 1149000 -507.80985 -507.80985 -1.0337833e-05 -2.836855e-05 2.840187e-05 -3.1046818e-05 -507.80985 0 1149100 -507.80985 -507.80985 9.4520769e-09 7.4437119e-09 -5.3325745e-09 2.6245093e-08 -507.80985 0 1149200 -507.80985 -507.80985 -5.1603602e-09 -1.4950523e-08 3.9472588e-08 -4.0003146e-08 -507.80985 0 1149300 -507.80985 -507.80985 3.3787601e-08 2.8392398e-08 5.3436189e-08 1.9534216e-08 -507.80985 0 1149306 -507.80985 -507.80985 1.4357614e-09 2.1913182e-09 1.7271557e-09 3.888104e-10 -507.80985 0 Loop time of 1.25312 on 1 procs for 911 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 = -507.807094178 -507.809850614 -507.809850614 Force two-norm initial, final = 0.711479 5.67397e-12 Force max component initial, final = 0.614282 1.73043e-12 Final line search alpha, max atom move = 1 1.73043e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 85.07 Neigh | 0.041245 | 0.041245 | 0.041245 | 0.0 | 3.29 Comm | 0.03085 | 0.03085 | 0.03085 | 0.0 | 2.46 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.10 Other | | 0.1136 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149306 -507.69535 -507.69535 102.05811 -398.60032 -138.78398 843.55863 -507.69535 0 1149400 -507.69857 -507.69857 -1.8884977 -4.560519 1.6278638 -2.7328378 -507.69857 0 1149500 -507.69857 -507.69857 0.30188144 3.0412241 -3.1891804 1.0536006 -507.69857 0 1149600 -507.69858 -507.69858 0.04782518 0.016554546 0.029541755 0.09737924 -507.69858 0 1149700 -507.69858 -507.69858 -0.00130385 -0.0011549726 -0.00091064367 -0.0018459339 -507.69858 0 1149800 -507.69858 -507.69858 -3.2377112e-07 -5.6668738e-07 2.8113989e-07 -6.8576588e-07 -507.69858 0 1149900 -507.69858 -507.69858 3.7713682e-09 1.0606355e-08 6.7077032e-10 3.6979704e-11 -507.69858 0 1149947 -507.69858 -507.69858 4.0492236e-09 4.1899427e-09 7.9113634e-09 4.6364663e-11 -507.69858 0 Loop time of 1.04493 on 1 procs for 641 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.695351282 -507.69857507 -507.69857507 Force two-norm initial, final = 0.781953 7.42186e-12 Force max component initial, final = 0.666034 6.24757e-12 Final line search alpha, max atom move = 1 6.24757e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83959 | 0.83959 | 0.83959 | 0.0 | 80.35 Neigh | 0.031697 | 0.031697 | 0.031697 | 0.0 | 3.03 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 3.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.1369 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149947 -507.58044 -507.58044 151.59777 -433.91849 -87.038208 975.75 -507.58044 0 1150000 -507.5849 -507.5849 60.791123 81.118645 -10.843182 112.09791 -507.5849 0 1150100 -507.58507 -507.58507 1.5896713 2.2099785 1.385695 1.1733405 -507.58507 0 1150200 -507.58507 -507.58507 0.13644008 0.31262651 -0.58580718 0.68250092 -507.58507 0 1150300 -507.58507 -507.58507 0.07436712 -0.3784863 0.22967202 0.37191564 -507.58507 0 1150400 -507.58507 -507.58507 0.0089269853 -0.019465256 0.021606448 0.024639763 -507.58507 0 1150500 -507.58507 -507.58507 -0.00038288898 -0.00077341937 0.00025368416 -0.00062893173 -507.58507 0 1150600 -507.58507 -507.58507 8.4488283e-06 3.8159088e-06 1.2062124e-05 9.4684525e-06 -507.58507 0 1150700 -507.58507 -507.58507 1.3041652e-08 -9.0904419e-09 -3.6489633e-08 8.4705029e-08 -507.58507 0 1150800 -507.58507 -507.58507 1.839436e-08 2.3006056e-08 1.1775149e-08 2.0401875e-08 -507.58507 0 1150811 -507.58507 -507.58507 4.0891068e-09 -3.1479996e-08 1.069313e-08 3.3054187e-08 -507.58507 0 Loop time of 1.88689 on 1 procs for 864 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.580438555 -507.585074596 -507.585074596 Force two-norm initial, final = 0.890816 3.71834e-11 Force max component initial, final = 0.770581 2.61016e-11 Final line search alpha, max atom move = 1 2.61016e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 82.28 Neigh | 0.070378 | 0.070378 | 0.070378 | 0.0 | 3.73 Comm | 0.065467 | 0.065467 | 0.065467 | 0.0 | 3.47 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.89 Other | | 0.1816 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150811 -507.62075 -507.62075 -15.63306 -64.857243 279.50108 -261.54302 -507.62075 0 1150900 -507.62106 -507.62106 0.10253475 8.3035274 -5.5247823 -2.4711408 -507.62106 0 1151000 -507.62106 -507.62106 -0.099028911 0.086955883 -0.32369559 -0.060347031 -507.62106 0 1151100 -507.62106 -507.62106 0.064010224 0.095441371 0.028217527 0.068371774 -507.62106 0 1151200 -507.62106 -507.62106 0.0017885478 0.055293177 -0.044346109 -0.0055814249 -507.62106 0 1151300 -507.62106 -507.62106 5.1239799e-07 3.7630096e-06 5.0279685e-06 -7.2537841e-06 -507.62106 0 1151308 -507.62106 -507.62106 8.516774e-06 3.5191435e-05 7.9416146e-05 -8.905726e-05 -507.62106 0 Loop time of 1.16948 on 1 procs for 497 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 = -507.620753047 -507.621056047 -507.621056047 Force two-norm initial, final = 0.313685 9.97086e-08 Force max component initial, final = 0.220805 7.03582e-08 Final line search alpha, max atom move = 1 7.03582e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9624 | 0.9624 | 0.9624 | 0.0 | 82.29 Neigh | 0.021433 | 0.021433 | 0.021433 | 0.0 | 1.83 Comm | 0.049972 | 0.049972 | 0.049972 | 0.0 | 4.27 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.1349 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151308 -507.51216 -507.51216 112.98907 -503.03268 -87.434722 929.43461 -507.51216 0 1151400 -507.51649 -507.51649 25.745161 30.155547 23.573556 23.50638 -507.51649 0 1151500 -507.51652 -507.51652 -2.8403646 -3.7842289 -4.0308335 -0.70603153 -507.51652 0 1151600 -507.51652 -507.51652 1.5566199 -0.50178872 2.6982804 2.4733681 -507.51652 0 1151700 -507.51652 -507.51652 -0.010975259 -0.02711437 0.038781054 -0.044592461 -507.51652 0 1151800 -507.51652 -507.51652 -0.00080097511 0.0096562829 -0.0032848953 -0.008774313 -507.51652 0 1151900 -507.51652 -507.51652 3.3133987e-05 -8.6089587e-05 -0.00045653848 0.00064203003 -507.51652 0 1152000 -507.51652 -507.51652 2.0865925e-07 -1.1209863e-06 2.1945567e-06 -4.4759269e-07 -507.51652 0 1152100 -507.51652 -507.51652 1.8072411e-09 1.3438232e-08 -3.8033258e-09 -4.2131833e-09 -507.51652 0 1152152 -507.51652 -507.51652 -7.4838345e-10 5.8986334e-09 7.2353278e-09 -1.5379112e-08 -507.51652 0 Loop time of 1.68217 on 1 procs for 844 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 = -507.51215809 -507.516519723 -507.516519723 Force two-norm initial, final = 0.880822 1.45112e-11 Force max component initial, final = 0.734196 1.21475e-11 Final line search alpha, max atom move = 1 1.21475e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4601 | 1.4601 | 1.4601 | 0.0 | 86.80 Neigh | 0.036172 | 0.036172 | 0.036172 | 0.0 | 2.15 Comm | 0.043969 | 0.043969 | 0.043969 | 0.0 | 2.61 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.1408 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152152 -507.41695 -507.41695 11.557704 -596.98153 -127.36301 759.01765 -507.41695 0 1152200 -507.42007 -507.42007 33.427578 48.829105 58.485585 -7.0319545 -507.42007 0 1152300 -507.42016 -507.42016 6.7481763 13.104397 -1.0142892 8.1544214 -507.42016 0 1152400 -507.42016 -507.42016 -1.2459403 0.045223482 -1.654896 -2.1281484 -507.42016 0 1152500 -507.42016 -507.42016 -0.032568404 -0.76672707 0.13150431 0.53751755 -507.42016 0 1152600 -507.42016 -507.42016 0.0036353845 -0.030421653 0.025300317 0.016027489 -507.42016 0 1152700 -507.42016 -507.42016 0.0037276379 0.0054879302 0.0024413557 0.0032536277 -507.42016 0 1152800 -507.42016 -507.42016 1.580037e-06 3.6381386e-06 5.1005991e-06 -3.9986268e-06 -507.42016 0 1152900 -507.42016 -507.42016 1.5559234e-07 8.6318129e-07 -4.9711669e-07 1.0071243e-07 -507.42016 0 1153000 -507.42016 -507.42016 -8.8276863e-09 -5.8968194e-08 -4.66721e-08 7.9157236e-08 -507.42016 0 1153042 -507.42016 -507.42016 1.9066375e-08 2.7524145e-08 2.7836115e-08 1.8388646e-09 -507.42016 0 Loop time of 1.79607 on 1 procs for 890 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 = -507.416950873 -507.42015851 -507.42015851 Force two-norm initial, final = 0.806122 3.12989e-11 Force max component initial, final = 0.599765 2.19986e-11 Final line search alpha, max atom move = 1 2.19986e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 83.40 Neigh | 0.089337 | 0.089337 | 0.089337 | 0.0 | 4.97 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 3.58 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.06 Other | | 0.1432 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153042 -507.33066 -507.33066 -59.932708 -608.45082 -156.67666 585.32936 -507.33066 0 1153100 -507.33274 -507.33274 -9.694367 -23.743641 -12.594944 7.2554839 -507.33274 0 1153200 -507.33279 -507.33279 -3.1193294 -1.9998002 0.60331246 -7.9615004 -507.33279 0 1153300 -507.33279 -507.33279 -4.439872 -2.3970458 -5.4548259 -5.4677445 -507.33279 0 1153400 -507.33279 -507.33279 0.049304769 0.02534763 -0.43618841 0.55875509 -507.33279 0 1153461 -507.33279 -507.33279 -0.021482837 0.057445318 -0.057796214 -0.064097615 -507.33279 0 Loop time of 0.476072 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.330658708 -507.332791753 -507.332791753 Force two-norm initial, final = 0.707415 0.000145694 Force max component initial, final = 0.480898 5.0655e-05 Final line search alpha, max atom move = 1 5.0655e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37591 | 0.37591 | 0.37591 | 0.0 | 78.96 Neigh | 0.046892 | 0.046892 | 0.046892 | 0.0 | 9.85 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.17 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.03763 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153461 -507.25549 -507.25549 -86.099779 -535.22027 -174.79695 451.71788 -507.25549 0 1153500 -507.2568 -507.2568 -4.0461447 -0.92253347 -8.5954535 -2.6204473 -507.2568 0 1153600 -507.25685 -507.25685 1.2062768 1.5069094 0.91546607 1.196455 -507.25685 0 1153700 -507.25685 -507.25685 2.1152369 2.2917555 3.7612132 0.292742 -507.25685 0 1153800 -507.25685 -507.25685 0.46106585 0.50813494 0.40524022 0.46982241 -507.25685 0 1153900 -507.25685 -507.25685 -0.0019994528 -0.011609982 -0.0016478091 0.0072594329 -507.25685 0 1154000 -507.25685 -507.25685 0.00087133787 0.00070345189 0.00071776992 0.0011927918 -507.25685 0 1154059 -507.25685 -507.25685 0.00061277274 0.00060522744 0.00067884512 0.00055424565 -507.25685 0 Loop time of 0.6391 on 1 procs for 598 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 = -507.255485978 -507.256852241 -507.256852241 Force two-norm initial, final = 0.592981 8.58822e-07 Force max component initial, final = 0.423085 5.36653e-07 Final line search alpha, max atom move = 1 5.36653e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 83.92 Neigh | 0.032088 | 0.032088 | 0.032088 | 0.0 | 5.02 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 2.89 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05143 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154059 -507.19467 -507.19467 -64.996932 -384.36312 -167.66022 357.03253 -507.19467 0 1154100 -507.19547 -507.19547 -6.2959156 -17.853031 -27.199608 26.164892 -507.19547 0 1154200 -507.19551 -507.19551 3.1336362 3.7006069 3.8135156 1.8867861 -507.19551 0 1154300 -507.19551 -507.19551 -0.0020401569 0.0073415275 -0.00049689897 -0.012965099 -507.19551 0 1154400 -507.19551 -507.19551 -2.29226e-05 -0.00030931226 0.00013331194 0.00010723251 -507.19551 0 1154500 -507.19551 -507.19551 -2.8133789e-08 7.7315692e-08 1.7148082e-08 -1.7886514e-07 -507.19551 0 1154600 -507.19551 -507.19551 3.0784189e-08 2.0372759e-08 5.1267125e-08 2.0712684e-08 -507.19551 0 1154670 -507.19551 -507.19551 7.9225804e-09 1.3719207e-08 -4.3258398e-09 1.4374373e-08 -507.19551 0 Loop time of 1.1474 on 1 procs for 611 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.194667206 -507.195510753 -507.195510753 Force two-norm initial, final = 0.453305 1.61409e-11 Force max component initial, final = 0.303869 1.13633e-11 Final line search alpha, max atom move = 1 1.13633e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95954 | 0.95954 | 0.95954 | 0.0 | 83.63 Neigh | 0.05625 | 0.05625 | 0.05625 | 0.0 | 4.90 Comm | 0.056951 | 0.056951 | 0.056951 | 0.0 | 4.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.07391 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154670 -507.15096 -507.15096 -15.38426 -194.15238 -134.88353 282.88314 -507.15096 0 1154700 -507.15141 -507.15141 -15.509294 -72.737785 11.080057 15.129847 -507.15141 0 1154800 -507.15143 -507.15143 -0.32629967 0.16594244 -0.097003508 -1.0478379 -507.15143 0 1154900 -507.15143 -507.15143 -0.57780024 -0.30495434 -0.4911151 -0.93733127 -507.15143 0 1155000 -507.15143 -507.15143 -0.15539343 -0.1489504 -0.17332428 -0.14390562 -507.15143 0 1155100 -507.15143 -507.15143 -0.0019833463 0.011220975 0.016118912 -0.033289925 -507.15143 0 1155200 -507.15143 -507.15143 9.8111639e-07 1.1300813e-06 2.3009527e-06 -4.876848e-07 -507.15143 0 1155292 -507.15143 -507.15143 3.3560193e-07 -1.9093678e-07 3.3255657e-07 8.6518601e-07 -507.15143 0 Loop time of 0.892738 on 1 procs for 622 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 = -507.150958654 -507.151433084 -507.151433084 Force two-norm initial, final = 0.305749 7.58447e-10 Force max component initial, final = 0.223664 6.84054e-10 Final line search alpha, max atom move = 1 6.84054e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80578 | 0.80578 | 0.80578 | 0.0 | 90.26 Neigh | 0.014658 | 0.014658 | 0.014658 | 0.0 | 1.64 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.00 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.05365 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155292 -507.12559 -507.12559 20.950512 -48.931674 -85.585654 197.36886 -507.12559 0 1155300 -507.12573 -507.12573 -92.232161 -186.60497 -88.041111 -2.0504014 -507.12573 0 1155400 -507.12578 -507.12578 1.5388552 1.0566798 2.3205629 1.239323 -507.12578 0 1155500 -507.12578 -507.12578 0.079274638 0.30988213 0.052368389 -0.12442661 -507.12578 0 1155600 -507.12578 -507.12578 0.01740861 0.028280506 0.0094487927 0.014496533 -507.12578 0 1155700 -507.12578 -507.12578 -9.810294e-05 -7.2900915e-05 -7.2847289e-05 -0.00014856061 -507.12578 0 1155800 -507.12578 -507.12578 3.2952767e-08 4.4621976e-07 -9.713719e-08 -2.5022427e-07 -507.12578 0 1155862 -507.12578 -507.12578 -4.7914061e-09 -9.0254451e-09 3.5280599e-09 -8.8768329e-09 -507.12578 0 Loop time of 0.601988 on 1 procs for 570 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 = -507.125592561 -507.125783188 -507.125783188 Force two-norm initial, final = 0.183035 2.09645e-11 Force max component initial, final = 0.156069 7.1374e-12 Final line search alpha, max atom move = 1 7.1374e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 87.00 Neigh | 0.0077291 | 0.0077291 | 0.0077291 | 0.0 | 1.28 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 2.80 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.05291 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 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 : 1155862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155862 -507.11792 -507.11792 30.621306 29.526189 -27.853096 90.190824 -507.11792 0 1155900 -507.11794 -507.11794 -7.515307 -13.443284 -8.7212201 -0.38141646 -507.11794 0 1156000 -507.11795 -507.11795 -1.1206473 -1.0449137 -1.4084586 -0.90856958 -507.11795 0 1156100 -507.11795 -507.11795 -0.11469649 -0.061629391 -0.28954906 0.0070889957 -507.11795 0 1156200 -507.11795 -507.11795 -0.0034332685 -0.0022626262 -0.015519249 0.0074820695 -507.11795 0 1156300 -507.11795 -507.11795 -3.5766423e-05 -5.4324297e-06 5.6264726e-05 -0.00015813157 -507.11795 0 1156400 -507.11795 -507.11795 -8.5233504e-08 -1.0694534e-07 1.783774e-07 -3.2713258e-07 -507.11795 0 1156500 -507.11795 -507.11795 3.2894167e-08 2.8949084e-08 3.5705305e-08 3.4028111e-08 -507.11795 0 1156510 -507.11795 -507.11795 1.9991245e-09 -5.6566177e-09 -1.9773315e-09 1.3631323e-08 -507.11795 0 Loop time of 1.22398 on 1 procs for 648 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 = -507.117920672 -507.117946203 -507.117946203 Force two-norm initial, final = 0.0800425 1.35462e-11 Force max component initial, final = 0.0713246 1.078e-11 Final line search alpha, max atom move = 1 1.078e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 84.79 Neigh | 0.0043323 | 0.0043323 | 0.0043323 | 0.0 | 0.35 Comm | 0.035806 | 0.035806 | 0.035806 | 0.0 | 2.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1451 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156510 -507.12805 -507.12805 36.895414 107.77677 30.436906 -27.527438 -507.12805 0 1156600 -507.12809 -507.12809 -0.010613546 -0.46426982 0.72088147 -0.28845229 -507.12809 0 1156700 -507.12809 -507.12809 1.159395 0.059238167 2.4253886 0.99355813 -507.12809 0 1156800 -507.12809 -507.12809 -0.074699431 -0.22596072 0.031352911 -0.029490479 -507.12809 0 1156900 -507.12809 -507.12809 -0.00099399894 -0.021408495 -0.010746507 0.029173005 -507.12809 0 1157000 -507.12809 -507.12809 -2.2231802e-06 -5.5755822e-05 -5.6645792e-05 0.00010573207 -507.12809 0 1157100 -507.12809 -507.12809 -5.3232923e-07 -5.0474611e-07 -4.259962e-07 -6.6624538e-07 -507.12809 0 1157172 -507.12809 -507.12809 -4.0222084e-08 -3.198568e-08 -5.2950052e-08 -3.5730518e-08 -507.12809 0 Loop time of 1.10681 on 1 procs for 662 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 = -507.128051458 -507.128090085 -507.128090085 Force two-norm initial, final = 0.0960335 5.68131e-11 Force max component initial, final = 0.0852361 4.18762e-11 Final line search alpha, max atom move = 1 4.18762e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96597 | 0.96597 | 0.96597 | 0.0 | 87.28 Neigh | 0.020987 | 0.020987 | 0.020987 | 0.0 | 1.90 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 3.53 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.0798 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157172 -507.15798 -507.15798 35.993868 188.19165 80.750112 -160.96015 -507.15798 0 1157200 -507.15821 -507.15821 -1.3463298 -6.6349659 -4.3276776 6.9236541 -507.15821 0 1157300 -507.15823 -507.15823 0.22999296 0.97183744 -0.51745445 0.23559589 -507.15823 0 1157400 -507.15823 -507.15823 0.29543972 -0.12732006 -0.34174863 1.3553879 -507.15823 0 1157500 -507.15823 -507.15823 0.19297228 0.45105193 0.21192444 -0.084059533 -507.15823 0 1157600 -507.15823 -507.15823 -0.01427025 -0.14099224 -0.2243789 0.3225604 -507.15823 0 1157700 -507.15823 -507.15823 0.00020842819 0.0054416578 0.00098470835 -0.0058010815 -507.15823 0 1157800 -507.15823 -507.15823 3.6279791e-05 -7.342037e-05 -1.9970027e-05 0.00020222977 -507.15823 0 1157900 -507.15823 -507.15823 2.3953739e-06 -2.9809622e-08 3.9905773e-06 3.2253539e-06 -507.15823 0 1158000 -507.15823 -507.15823 -6.9836507e-10 2.211982e-09 8.7043384e-10 -5.177511e-09 -507.15823 0 1158004 -507.15823 -507.15823 4.8183651e-09 1.156195e-08 5.3668319e-10 2.3564622e-09 -507.15823 0 Loop time of 1.83472 on 1 procs for 832 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.157975878 -507.158229063 -507.158229063 Force two-norm initial, final = 0.21744 1.12174e-11 Force max component initial, final = 0.148832 9.14288e-12 Final line search alpha, max atom move = 1 9.14288e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6307 | 1.6307 | 1.6307 | 0.0 | 88.88 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 1.28 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 1.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.06 Other | | 0.1505 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158004 -507.20865 -507.20865 54.93981 332.97174 116.30333 -284.45564 -507.20865 0 1158100 -507.20928 -507.20928 4.2006036 3.7907812 5.8224326 2.9885971 -507.20928 0 1158200 -507.20928 -507.20928 -0.075006893 -0.90543677 -0.035070957 0.71548704 -507.20928 0 1158300 -507.20928 -507.20928 -0.0006750401 -0.0034216028 -0.00038206473 0.0017785472 -507.20928 0 1158400 -507.20928 -507.20928 1.157314e-05 8.6533076e-06 1.4988169e-05 1.1077942e-05 -507.20928 0 1158500 -507.20928 -507.20928 -1.1864495e-07 -6.7616579e-08 -1.8392956e-07 -1.043887e-07 -507.20928 0 1158533 -507.20928 -507.20928 3.1509689e-08 4.2328655e-08 1.5795791e-08 3.6404622e-08 -507.20928 0 Loop time of 1.00899 on 1 procs for 529 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.208654921 -507.209283463 -507.209283463 Force two-norm initial, final = 0.373606 4.68821e-11 Force max component initial, final = 0.263314 3.34675e-11 Final line search alpha, max atom move = 1 3.34675e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90452 | 0.90452 | 0.90452 | 0.0 | 89.65 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 1.79 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 3.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.04923 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158533 -507.27881 -507.27881 67.658815 477.53078 130.53494 -405.08927 -507.27881 0 1158600 -507.27994 -507.27994 -8.7987429 22.066467 -17.535103 -30.927593 -507.27994 0 1158700 -507.27996 -507.27996 0.64077093 1.3246575 0.55258651 0.045068725 -507.27996 0 1158800 -507.27996 -507.27996 1.7991634 2.3923241 1.3123662 1.6927997 -507.27996 0 1158900 -507.27996 -507.27996 0.00054446854 0.018262732 -0.0092963899 -0.007332936 -507.27996 0 1159000 -507.27996 -507.27996 5.9943381e-06 -2.673361e-05 0.00013000311 -8.5286483e-05 -507.27996 0 1159100 -507.27996 -507.27996 -8.427429e-08 -1.3549649e-07 -9.5228924e-09 -1.0780349e-07 -507.27996 0 1159178 -507.27996 -507.27996 3.3665948e-09 1.8909597e-08 -2.9189093e-09 -5.8909038e-09 -507.27996 0 Loop time of 1.07923 on 1 procs for 645 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.27880572 -507.279956866 -507.279956866 Force two-norm initial, final = 0.525019 1.60139e-11 Force max component initial, final = 0.37759 1.49482e-11 Final line search alpha, max atom move = 1 1.49482e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93978 | 0.93978 | 0.93978 | 0.0 | 87.08 Neigh | 0.02277 | 0.02277 | 0.02277 | 0.0 | 2.11 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 1.93 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.09505 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159178 -507.36569 -507.36569 51.292738 569.98643 121.61333 -537.72155 -507.36569 0 1159200 -507.36736 -507.36736 -8.3771683 -11.347115 2.5273474 -16.311737 -507.36736 0 1159300 -507.36755 -507.36755 1.8993322 7.5105589 -3.8298389 2.0172767 -507.36755 0 1159400 -507.36755 -507.36755 4.0074757 3.5933669 4.1123816 4.3166786 -507.36755 0 1159500 -507.36755 -507.36755 0.0059162546 0.0036933722 0.0050931147 0.0089622768 -507.36755 0 1159600 -507.36755 -507.36755 -2.3995364e-05 0.00023653219 -0.00031616347 7.6451881e-06 -507.36755 0 1159700 -507.36755 -507.36755 -5.0308666e-08 -5.4434455e-08 -5.1172661e-08 -4.5318881e-08 -507.36755 0 1159800 -507.36755 -507.36755 -1.2531775e-08 -1.6026772e-08 -4.4194026e-08 2.2625472e-08 -507.36755 0 1159855 -507.36755 -507.36755 -1.6748115e-09 2.092938e-09 -1.1378854e-08 4.2614816e-09 -507.36755 0 Loop time of 1.602 on 1 procs for 677 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 = -507.36569037 -507.367553046 -507.367553046 Force two-norm initial, final = 0.651445 9.83164e-12 Force max component initial, final = 0.450634 8.99523e-12 Final line search alpha, max atom move = 1 8.99523e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.405 | 1.405 | 1.405 | 0.0 | 87.70 Neigh | 0.044994 | 0.044994 | 0.044994 | 0.0 | 2.81 Comm | 0.051671 | 0.051671 | 0.051671 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.09935 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159855 -507.4664 -507.4664 4.3968946 599.52653 106.91181 -693.24766 -507.4664 0 1159900 -507.46909 -507.46909 -6.4880741 -8.5126497 -2.1049513 -8.8466214 -507.46909 0 1160000 -507.46922 -507.46922 1.1204142 -3.8541001 3.7252199 3.490123 -507.46922 0 1160100 -507.46922 -507.46922 -0.76231601 -0.048331543 -1.1102862 -1.1283303 -507.46922 0 1160200 -507.46922 -507.46922 -0.0086248384 -0.0086439513 -0.0074581715 -0.0097723925 -507.46922 0 1160300 -507.46922 -507.46922 -3.3166029e-05 0.0016507171 0.00039096245 -0.0021411776 -507.46922 0 1160400 -507.46922 -507.46922 -2.6418343e-07 1.9759784e-06 1.2859976e-06 -4.0545263e-06 -507.46922 0 1160500 -507.46922 -507.46922 -7.9767326e-08 -4.0395601e-08 -1.0953049e-07 -8.9375884e-08 -507.46922 0 1160525 -507.46922 -507.46922 1.8539403e-10 1.6308658e-09 -1.2128392e-09 1.3815546e-10 -507.46922 0 Loop time of 1.12354 on 1 procs for 670 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 = -507.466397037 -507.469217354 -507.469217354 Force two-norm initial, final = 0.760122 4.56053e-12 Force max component initial, final = 0.547989 1.28862e-12 Final line search alpha, max atom move = 1 1.28862e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94238 | 0.94238 | 0.94238 | 0.0 | 83.88 Neigh | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.81 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 3.19 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.1128 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160525 -507.57947 -507.57947 -90.498887 542.43215 84.844772 -898.77358 -507.57947 0 1160600 -507.58348 -507.58348 48.31374 -31.840303 47.014105 129.76742 -507.58348 0 1160700 -507.58367 -507.58367 -2.5728698 -2.4841415 -2.7327447 -2.5017233 -507.58367 0 1160800 -507.58368 -507.58368 6.2565345 5.8369562 4.4808585 8.4517887 -507.58368 0 1160900 -507.58368 -507.58368 -1.1709672 -0.44932852 -2.4682632 -0.59530981 -507.58368 0 1161000 -507.58368 -507.58368 0.71649948 0.68916781 1.2988566 0.16147407 -507.58368 0 1161100 -507.58368 -507.58368 0.039595649 0.011149148 0.0080750477 0.099562752 -507.58368 0 1161200 -507.58368 -507.58368 0.00031977048 0.020711694 0.031746842 -0.051499224 -507.58368 0 1161300 -507.58368 -507.58368 0.00028126348 0.00016870813 0.00042743811 0.0002476442 -507.58368 0 1161400 -507.58368 -507.58368 1.5161753e-07 9.9454663e-08 1.9656338e-07 1.5883455e-07 -507.58368 0 1161500 -507.58368 -507.58368 -2.6748499e-08 -5.1631906e-08 -4.6689376e-08 1.8075784e-08 -507.58368 0 1161516 -507.58368 -507.58368 -1.3244378e-08 -2.5404952e-08 1.8245957e-08 -3.2574139e-08 -507.58368 0 Loop time of 2.47232 on 1 procs for 991 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.579470616 -507.583678539 -507.583678539 Force two-norm initial, final = 0.870112 3.64784e-11 Force max component initial, final = 0.710286 2.57452e-11 Final line search alpha, max atom move = 1 2.57452e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1042 | 2.1042 | 2.1042 | 0.0 | 85.11 Neigh | 0.085458 | 0.085458 | 0.085458 | 0.0 | 3.46 Comm | 0.095358 | 0.095358 | 0.095358 | 0.0 | 3.86 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.013953 | 0.013953 | 0.013953 | 0.0 | 0.56 Other | | 0.1731 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 89 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161516 -507.70499 -507.70499 -167.24613 461.06226 67.763102 -1030.5637 -507.70499 0 1161600 -507.70958 -507.70958 -11.822215 -3.7520482 -25.502613 -6.2119835 -507.70958 0 1161700 -507.70965 -507.70965 -0.26880687 3.2042098 -4.2707893 0.26015888 -507.70965 0 1161800 -507.70965 -507.70965 -0.052585963 0.062476212 0.10188302 -0.32211712 -507.70965 0 1161900 -507.70965 -507.70965 -0.02454753 -0.023454059 -0.023150384 -0.027038147 -507.70965 0 1162000 -507.70965 -507.70965 -1.2539241e-07 -2.1353934e-06 -1.5559464e-06 3.3151626e-06 -507.70965 0 1162100 -507.70965 -507.70965 -7.8991149e-09 -1.1313639e-08 2.4512432e-09 -1.4834948e-08 -507.70965 0 1162158 -507.70965 -507.70965 1.1857329e-09 2.9004426e-09 -5.4516345e-12 6.6220782e-10 -507.70965 0 Loop time of 1.44652 on 1 procs for 642 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.704986411 -507.709651096 -507.709651096 Force two-norm initial, final = 0.933898 2.84443e-12 Force max component initial, final = 0.814177 2.2903e-12 Final line search alpha, max atom move = 1 2.2903e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 81.06 Neigh | 0.073186 | 0.073186 | 0.073186 | 0.0 | 5.06 Comm | 0.041051 | 0.041051 | 0.041051 | 0.0 | 2.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1589 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162158 -507.83461 -507.83461 -105.5134 472.53738 101.85277 -890.93036 -507.83461 0 1162200 -507.83746 -507.83746 -48.923707 -17.978239 -51.524163 -77.268721 -507.83746 0 1162300 -507.8377 -507.8377 -5.421739 -7.3786969 5.2593674 -14.145887 -507.8377 0 1162400 -507.83771 -507.83771 -1.1101855 -1.2495758 1.6467765 -3.7277571 -507.83771 0 1162500 -507.83771 -507.83771 0.17221835 0.25064245 0.20332736 0.062685242 -507.83771 0 1162600 -507.83771 -507.83771 0.0017104287 0.0015636653 0.0029867059 0.00058091482 -507.83771 0 1162700 -507.83771 -507.83771 0.001058228 0.0013704167 0.0010131763 0.00079109099 -507.83771 0 1162800 -507.83771 -507.83771 3.0981312e-07 -6.6990534e-07 7.9301182e-07 8.0633287e-07 -507.83771 0 1162900 -507.83771 -507.83771 -1.9507011e-08 -3.1361105e-08 1.6196036e-08 -4.3355966e-08 -507.83771 0 1163000 -507.83771 -507.83771 5.3649556e-10 -4.4727599e-09 1.8381336e-09 4.244113e-09 -507.83771 0 1163100 -507.83771 -507.83771 -7.5442656e-09 -5.7547968e-09 -3.5179787e-09 -1.3360021e-08 -507.83771 0 1163162 -507.83771 -507.83771 -8.7225452e-10 -7.9578473e-10 -1.7058044e-09 -1.1517444e-10 -507.83771 0 Loop time of 1.71955 on 1 procs for 1004 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 = -507.834606818 -507.837709757 -507.837709757 Force two-norm initial, final = 0.832858 2.19163e-12 Force max component initial, final = 0.703638 1.347e-12 Final line search alpha, max atom move = 1 1.347e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 83.85 Neigh | 0.094418 | 0.094418 | 0.094418 | 0.0 | 5.49 Comm | 0.05601 | 0.05601 | 0.05601 | 0.0 | 3.26 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.08 Other | | 0.1258 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163162 -507.95506 -507.95506 -88.479415 403.28725 136.83981 -805.56531 -507.95506 0 1163200 -507.95728 -507.95728 -5.6005945 -14.64236 11.610946 -13.770369 -507.95728 0 1163300 -507.95749 -507.95749 -2.0619415 -4.0054209 -3.4120622 1.2316587 -507.95749 0 1163400 -507.95749 -507.95749 -1.503138 -1.2481607 2.2686947 -5.529948 -507.95749 0 1163500 -507.95749 -507.95749 0.10716322 -0.20109844 0.59947227 -0.076884176 -507.95749 0 1163600 -507.95749 -507.95749 0.0018919194 -0.030237176 -0.003164163 0.039077097 -507.95749 0 1163662 -507.95749 -507.95749 0.00014502544 -0.00088729445 -0.001877131 0.0031995017 -507.95749 0 Loop time of 1.33759 on 1 procs for 500 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 = -507.955061611 -507.957492316 -507.957492316 Force two-norm initial, final = 0.747833 3.05996e-06 Force max component initial, final = 0.636096 2.52685e-06 Final line search alpha, max atom move = 1 2.52685e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 84.23 Neigh | 0.06612 | 0.06612 | 0.06612 | 0.0 | 4.94 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 3.34 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.04 Other | | 0.09939 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163662 -508.06184 -508.06184 -148.56282 232.27515 155.74612 -833.70973 -508.06184 0 1163700 -508.06417 -508.06417 5.0805166 -64.839847 -9.6097204 89.691117 -508.06417 0 1163800 -508.06439 -508.06439 -6.7196418 -13.463694 -0.84890894 -5.8463229 -508.06439 0 1163900 -508.06439 -508.06439 0.37954889 2.4552916 -1.8234799 0.50683497 -508.06439 0 1164000 -508.06439 -508.06439 -0.43473691 1.82561 -1.7262548 -1.4035659 -508.06439 0 1164100 -508.06439 -508.06439 -0.011666945 -0.013712506 -0.017337843 -0.0039504874 -508.06439 0 1164200 -508.06439 -508.06439 -0.00011092277 -0.00034837037 -0.0001264143 0.00014201636 -508.06439 0 1164300 -508.06439 -508.06439 -2.2681774e-05 -6.3227585e-05 2.6994058e-05 -3.1811796e-05 -508.06439 0 1164400 -508.06439 -508.06439 -5.1908658e-09 -1.6835923e-08 1.0333315e-07 -1.0206983e-07 -508.06439 0 1164500 -508.06439 -508.06439 1.0755486e-09 -8.7246302e-09 5.2237105e-09 6.7275654e-09 -508.06439 0 1164513 -508.06439 -508.06439 5.6044137e-09 7.8441937e-09 6.253563e-09 2.7154844e-09 -508.06439 0 Loop time of 1.25765 on 1 procs for 851 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.061838333 -508.064392298 -508.064392298 Force two-norm initial, final = 0.723723 1.01489e-11 Force max component initial, final = 0.658223 6.19121e-12 Final line search alpha, max atom move = 1 6.19121e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97584 | 0.97584 | 0.97584 | 0.0 | 77.59 Neigh | 0.12071 | 0.12071 | 0.12071 | 0.0 | 9.60 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 2.11 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.07 Other | | 0.1335 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164513 -508.15451 -508.15451 -252.89382 -39.253243 151.44014 -870.86834 -508.15451 0 1164600 -508.15724 -508.15724 -7.0722144 -28.357659 11.39073 -4.2497145 -508.15724 0 1164700 -508.15725 -508.15725 1.0560945 0.75841898 0.35217334 2.0576913 -508.15725 0 1164800 -508.15725 -508.15725 0.34807323 1.1799875 -0.35195063 0.21618281 -508.15725 0 1164900 -508.15725 -508.15725 0.0078122451 0.0096259074 -0.024201337 0.038012165 -508.15725 0 1165000 -508.15725 -508.15725 -0.0061744692 -0.0059538701 -0.0092635979 -0.0033059396 -508.15725 0 1165100 -508.15725 -508.15725 1.959112e-05 1.5481381e-05 6.9579479e-06 3.633403e-05 -508.15725 0 1165193 -508.15725 -508.15725 -4.9490019e-08 4.7762191e-08 -3.0388525e-07 1.0765301e-07 -508.15725 0 Loop time of 1.24533 on 1 procs for 680 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 = -508.154511567 -508.157246594 -508.157246594 Force two-norm initial, final = 0.728454 4.45216e-10 Force max component initial, final = 0.687438 2.39807e-10 Final line search alpha, max atom move = 1 2.39807e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 84.40 Neigh | 0.035244 | 0.035244 | 0.035244 | 0.0 | 2.83 Comm | 0.035533 | 0.035533 | 0.035533 | 0.0 | 2.85 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1227 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165193 -508.2323 -508.2323 -313.01093 -312.08261 160.67575 -787.62592 -508.2323 0 1165200 -508.23379 -508.23379 -33.11147 -43.233199 -44.886915 -11.214294 -508.23379 0 1165300 -508.23442 -508.23442 -50.950694 -61.62232 -42.335944 -48.893818 -508.23442 0 1165400 -508.23444 -508.23444 2.7710726 2.6928078 2.7973873 2.8230229 -508.23444 0 1165500 -508.23444 -508.23444 -1.3559439 -3.6445699 -0.62101286 0.19775113 -508.23444 0 1165600 -508.23444 -508.23444 -0.066236203 -0.040844638 -0.063612948 -0.094251024 -508.23444 0 1165672 -508.23444 -508.23444 -0.00026442891 -0.0014164915 0.0070565261 -0.0064333214 -508.23444 0 Loop time of 0.69921 on 1 procs for 479 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.232295597 -508.234444747 -508.234444747 Force two-norm initial, final = 0.704596 1.20971e-05 Force max component initial, final = 0.621582 5.56695e-06 Final line search alpha, max atom move = 1 5.56695e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54816 | 0.54816 | 0.54816 | 0.0 | 78.40 Neigh | 0.064315 | 0.064315 | 0.064315 | 0.0 | 9.20 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.88 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06584 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165672 -508.29018 -508.29018 -246.57861 -492.59077 236.72319 -483.86823 -508.29018 0 1165700 -508.29091 -508.29091 -3.4616131 -17.188547 20.401047 -13.597339 -508.29091 0 1165800 -508.29097 -508.29097 4.498984 9.5556168 -0.82895112 4.7702863 -508.29097 0 1165900 -508.29097 -508.29097 0.19582857 -0.21233621 0.4631381 0.33668383 -508.29097 0 1166000 -508.29097 -508.29097 0.39411845 0.7441749 -0.15687277 0.59505322 -508.29097 0 1166100 -508.29097 -508.29097 -0.20135183 -0.17870073 -0.17768258 -0.24767218 -508.29097 0 1166127 -508.29097 -508.29097 0.013896987 -0.0044680858 0.020280122 0.025878925 -508.29097 0 Loop time of 0.692065 on 1 procs for 455 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 = -508.290175842 -508.290967386 -508.290967386 Force two-norm initial, final = 0.586209 2.69826e-05 Force max component initial, final = 0.38865 2.04179e-05 Final line search alpha, max atom move = 1 2.04179e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59129 | 0.59129 | 0.59129 | 0.0 | 85.44 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 3.02 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.28 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.06348 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166127 -508.32126 -508.32126 -104.59104 -562.18682 329.65167 -81.237977 -508.32126 0 1166200 -508.3214 -508.3214 -1.3908643 -2.1680754 -1.8428391 -0.16167841 -508.3214 0 1166300 -508.3214 -508.3214 0.22524351 -0.26908893 1.8584713 -0.91365183 -508.3214 0 1166400 -508.3214 -508.3214 -1.1891791 -0.7839999 -1.024327 -1.7592104 -508.3214 0 1166500 -508.3214 -508.3214 -0.1664668 0.15105074 -0.14294168 -0.50750945 -508.3214 0 1166600 -508.3214 -508.3214 -0.016158145 -0.014019072 -0.01827768 -0.016177683 -508.3214 0 1166700 -508.3214 -508.3214 -5.1987301e-07 3.1658397e-06 -4.7813614e-06 5.5902752e-08 -508.3214 0 1166800 -508.3214 -508.3214 -7.8372506e-08 -6.1047833e-08 -6.1892058e-08 -1.1217763e-07 -508.3214 0 1166861 -508.3214 -508.3214 5.6156816e-09 3.8214984e-09 9.6766905e-09 3.3488558e-09 -508.3214 0 Loop time of 1.24016 on 1 procs for 734 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.321264949 -508.321398666 -508.321398666 Force two-norm initial, final = 0.518853 9.00349e-12 Force max component initial, final = 0.443488 7.63157e-12 Final line search alpha, max atom move = 1 7.63157e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 89.91 Neigh | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.24 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 1.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.09978 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166861 -508.32371 -508.32371 28.015399 -545.91196 388.06364 241.89451 -508.32371 0 1166900 -508.32402 -508.32402 -3.2830006 3.2924097 -6.7886482 -6.3527634 -508.32402 0 1167000 -508.32403 -508.32403 0.61670843 -0.086547565 0.22404575 1.7126271 -508.32403 0 1167100 -508.32403 -508.32403 -0.056668904 0.050811711 0.0040359656 -0.22485439 -508.32403 0 1167200 -508.32403 -508.32403 0.0081725702 -0.00045320006 -0.025052084 0.050022995 -508.32403 0 1167300 -508.32403 -508.32403 0.00055750484 -0.00054411514 0.0017360959 0.00048053374 -508.32403 0 1167400 -508.32403 -508.32403 7.8302967e-06 1.1095942e-05 5.7199203e-06 6.6750283e-06 -508.32403 0 1167500 -508.32403 -508.32403 1.9919745e-09 5.8467666e-09 -2.7379881e-09 2.867145e-09 -508.32403 0 1167548 -508.32403 -508.32403 5.0589401e-08 6.6626743e-08 3.4515439e-08 5.0626022e-08 -508.32403 0 Loop time of 0.966971 on 1 procs for 687 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 = -508.32371443 -508.324027869 -508.324027869 Force two-norm initial, final = 0.565859 7.16917e-11 Force max component initial, final = 0.430623 5.25717e-11 Final line search alpha, max atom move = 1 5.25717e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83496 | 0.83496 | 0.83496 | 0.0 | 86.35 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 1.31 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 3.88 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.05 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.08 Other | | 0.0806 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167548 -508.29891 -508.29891 96.748727 -523.09953 409.33681 404.00889 -508.29891 0 1167600 -508.29945 -508.29945 -31.970071 -57.87941 -21.20501 -16.825795 -508.29945 0 1167700 -508.29946 -508.29946 -2.9821073 -4.0642309 -3.3336044 -1.5484866 -508.29946 0 1167800 -508.29946 -508.29946 0.0012131609 -0.0070143242 0.015098459 -0.0044446519 -508.29946 0 1167900 -508.29946 -508.29946 5.7113648e-06 3.1020173e-06 -1.8188203e-05 3.222028e-05 -508.29946 0 1168000 -508.29946 -508.29946 -6.6777271e-08 -3.7043877e-07 7.6723813e-07 -5.9713117e-07 -508.29946 0 1168100 -508.29946 -508.29946 1.1007147e-10 7.4376721e-10 1.8564499e-09 -2.2700027e-09 -508.29946 0 1168107 -508.29946 -508.29946 1.0481923e-09 -2.2754133e-09 1.6163776e-09 3.8036125e-09 -508.29946 0 Loop time of 0.885137 on 1 procs for 559 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 = -508.298913614 -508.299464092 -508.299464092 Force two-norm initial, final = 0.620948 5.87213e-12 Force max component initial, final = 0.412637 3.00019e-12 Final line search alpha, max atom move = 1 3.00019e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75846 | 0.75846 | 0.75846 | 0.0 | 85.69 Neigh | 0.014878 | 0.014878 | 0.014878 | 0.0 | 1.68 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 2.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.08 Other | | 0.09052 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168107 -508.24823 -508.24823 105.86717 -520.69137 402.48491 435.80798 -508.24823 0 1168200 -508.24879 -508.24879 -2.5161827 -7.9264298 -1.3101161 1.6879978 -508.24879 0 1168300 -508.24879 -508.24879 -1.4372128 -1.6236962 -0.83531187 -1.8526304 -508.24879 0 1168400 -508.24879 -508.24879 0.18149509 0.44732302 -0.021313657 0.1184759 -508.24879 0 1168500 -508.24879 -508.24879 -0.00130584 -0.00094792177 -0.0016827494 -0.001286849 -508.24879 0 1168600 -508.24879 -508.24879 -3.3152733e-07 -5.789569e-07 -4.8933565e-07 7.3710545e-08 -508.24879 0 1168700 -508.24879 -508.24879 2.9197254e-09 -2.2758016e-08 -7.3064416e-09 3.8823634e-08 -508.24879 0 1168800 -508.24879 -508.24879 3.7132175e-08 4.6061677e-08 5.5883668e-08 9.4511795e-09 -508.24879 0 1168900 -508.24879 -508.24879 -2.6993296e-10 -1.1066052e-09 -2.0207311e-09 2.3175374e-09 -508.24879 0 1168936 -508.24879 -508.24879 -5.2301002e-09 -2.0400151e-09 -6.8444042e-09 -6.8058813e-09 -508.24879 0 Loop time of 1.0777 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.248232 -508.248790151 -508.248790151 Force two-norm initial, final = 0.630252 7.9826e-12 Force max component initial, final = 0.41076 5.39862e-12 Final line search alpha, max atom move = 1 5.39862e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92092 | 0.92092 | 0.92092 | 0.0 | 85.45 Neigh | 0.028318 | 0.028318 | 0.028318 | 0.0 | 2.63 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.82 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.09687 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168936 -508.1748 -508.1748 121.40233 -480.35806 377.53488 467.03016 -508.1748 0 1169000 -508.17541 -508.17541 -11.018369 3.9320068 -10.679498 -26.307616 -508.17541 0 1169100 -508.17541 -508.17541 0.12935624 -1.3711988 1.4604304 0.29883715 -508.17541 0 1169200 -508.17541 -508.17541 -0.0011700756 0.03832163 -0.024546756 -0.017285101 -508.17541 0 1169300 -508.17541 -508.17541 -1.771189e-05 -9.4229975e-05 8.7102271e-05 -4.6007964e-05 -508.17541 0 1169400 -508.17541 -508.17541 -3.0397038e-07 -8.300976e-06 4.9693106e-06 2.4197543e-06 -508.17541 0 1169500 -508.17541 -508.17541 -3.6297942e-09 1.4613632e-09 -5.326362e-09 -7.0243837e-09 -508.17541 0 1169600 -508.17541 -508.17541 -8.7995289e-09 -6.585634e-09 -1.0845189e-08 -8.9677636e-09 -508.17541 0 1169647 -508.17541 -508.17541 -1.126904e-09 5.480992e-10 -4.1088086e-09 1.7999753e-10 -508.17541 0 Loop time of 1.63929 on 1 procs for 711 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 = -508.174797779 -508.175413895 -508.175413895 Force two-norm initial, final = 0.615449 3.78225e-12 Force max component initial, final = 0.378964 3.24118e-12 Final line search alpha, max atom move = 1 3.24118e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 89.83 Neigh | 0.028797 | 0.028797 | 0.028797 | 0.0 | 1.76 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 1.40 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.114 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169647 -508.08797 -508.08797 219.74871 -303.41602 344.44562 618.21652 -508.08797 0 1169700 -508.08909 -508.08909 -9.4271874 7.487041 -19.671611 -16.096993 -508.08909 0 1169800 -508.08913 -508.08913 3.0624747 4.5391514 3.2670418 1.3812308 -508.08913 0 1169900 -508.08913 -508.08913 -0.62816415 -0.81553842 -0.92144294 -0.14751108 -508.08913 0 1170000 -508.08913 -508.08913 0.55650316 2.1261687 -2.0140778 1.5574186 -508.08913 0 1170100 -508.08913 -508.08913 -0.0012646431 -0.011534774 -0.0078625334 0.015603379 -508.08913 0 1170200 -508.08913 -508.08913 -5.1127391e-05 -3.1636419e-05 -8.4077936e-06 -0.00011333796 -508.08913 0 1170300 -508.08913 -508.08913 -4.4481752e-08 -6.1649647e-08 -4.7057e-08 -2.4738609e-08 -508.08913 0 1170400 -508.08913 -508.08913 2.0364751e-08 9.3787429e-09 4.0408391e-08 1.1307118e-08 -508.08913 0 1170408 -508.08913 -508.08913 -3.1251133e-09 1.3842971e-09 1.5148751e-08 -2.5908388e-08 -508.08913 0 Loop time of 1.69752 on 1 procs for 761 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 = -508.087968052 -508.089129544 -508.089129544 Force two-norm initial, final = 0.625125 2.39129e-11 Force max component initial, final = 0.487759 2.04404e-11 Final line search alpha, max atom move = 1 2.04404e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3573 | 1.3573 | 1.3573 | 0.0 | 79.96 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 6.55 Comm | 0.055671 | 0.055671 | 0.055671 | 0.0 | 3.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1723 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170408 -508.00423 -508.00423 336.64666 -60.690029 300.23359 770.39643 -508.00423 0 1170500 -508.00618 -508.00618 30.321751 22.098123 30.447838 38.41929 -508.00618 0 1170600 -508.00618 -508.00618 0.2648453 -1.0090554 1.3276185 0.47597273 -508.00618 0 1170700 -508.00618 -508.00618 0.086239599 -0.01310043 -0.030624583 0.30244381 -508.00618 0 1170800 -508.00618 -508.00618 0.022115664 -0.33599235 -0.0060497837 0.40838912 -508.00618 0 1170900 -508.00618 -508.00618 0.00076076736 0.0010305748 0.0002731291 0.00097859815 -508.00618 0 1171000 -508.00618 -508.00618 1.9642251e-05 2.1330006e-05 9.9976953e-06 2.7599052e-05 -508.00618 0 1171100 -508.00618 -508.00618 4.5035453e-08 4.1429161e-08 4.8878043e-08 4.4799155e-08 -508.00618 0 1171157 -508.00618 -508.00618 -6.3991152e-09 -2.2467682e-08 -2.1731357e-09 5.4434722e-09 -508.00618 0 Loop time of 1.30925 on 1 procs for 749 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 = -508.004232635 -508.006177644 -508.006177644 Force two-norm initial, final = 0.681524 1.96324e-11 Force max component initial, final = 0.607916 1.77342e-11 Final line search alpha, max atom move = 1 1.77342e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 90.04 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 1.56 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 1.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.08571 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171157 -507.93583 -507.93583 298.43483 0.89516554 234.86309 659.54623 -507.93583 0 1171200 -507.93723 -507.93723 20.724438 18.820736 16.881845 26.470733 -507.93723 0 1171300 -507.9373 -507.9373 0.95341241 1.6807662 -0.074155679 1.2536267 -507.9373 0 1171400 -507.9373 -507.9373 -0.025741626 -0.0097486236 -0.0089420313 -0.058534223 -507.9373 0 1171500 -507.9373 -507.9373 0.00055489956 -0.00013629323 0.00076821017 0.0010327817 -507.9373 0 1171600 -507.9373 -507.9373 -1.2520222e-09 3.698803e-07 -3.22068e-07 -5.1568367e-08 -507.9373 0 1171635 -507.9373 -507.9373 -3.9013291e-09 1.254358e-08 -1.262836e-08 -1.1619207e-08 -507.9373 0 Loop time of 0.953348 on 1 procs for 478 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.935831688 -507.937298709 -507.937298709 Force two-norm initial, final = 0.576218 3.43062e-11 Force max component initial, final = 0.520572 9.96943e-12 Final line search alpha, max atom move = 1 9.96943e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78078 | 0.78078 | 0.78078 | 0.0 | 81.90 Neigh | 0.07329 | 0.07329 | 0.07329 | 0.0 | 7.69 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 1.64 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.08308 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171635 -507.88521 -507.88521 216.93936 22.135558 163.52134 465.1612 -507.88521 0 1171700 -507.88593 -507.88593 2.5701163 1.2424891 3.9393853 2.5284745 -507.88593 0 1171800 -507.88595 -507.88595 -1.5370004 -2.4832475 -0.23962336 -1.8881303 -507.88595 0 1171900 -507.88595 -507.88595 -2.3920242 -3.3651244 -2.1884214 -1.6225268 -507.88595 0 1172000 -507.88595 -507.88595 -1.4123457 -1.5720111 -1.6647448 -1.0002812 -507.88595 0 1172100 -507.88595 -507.88595 0.012353413 0.0040999376 0.014950765 0.018009536 -507.88595 0 1172200 -507.88595 -507.88595 0.0028526261 0.0015922805 0.0078542584 -0.00088866077 -507.88595 0 1172300 -507.88595 -507.88595 0.00013257513 0.0016270557 0.000229962 -0.0014592924 -507.88595 0 1172400 -507.88595 -507.88595 6.7857886e-09 -1.5551434e-07 1.7046466e-07 5.4070384e-09 -507.88595 0 1172500 -507.88595 -507.88595 1.9277774e-08 1.1287432e-07 -2.6799277e-08 -2.8241719e-08 -507.88595 0 1172521 -507.88595 -507.88595 -9.2350658e-10 4.5099852e-09 8.7227182e-10 -8.1527767e-09 -507.88595 0 Loop time of 1.13896 on 1 procs for 886 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.885213973 -507.885947101 -507.885947101 Force two-norm initial, final = 0.405499 9.49926e-12 Force max component initial, final = 0.367231 6.43656e-12 Final line search alpha, max atom move = 1 6.43656e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98147 | 0.98147 | 0.98147 | 0.0 | 86.17 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 1.94 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 3.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.08 Other | | 0.09146 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172521 -507.85295 -507.85295 94.751558 -23.063012 75.015655 232.30203 -507.85295 0 1172600 -507.85313 -507.85313 2.6889472 1.7181196 -9.8473011 16.196023 -507.85313 0 1172700 -507.85313 -507.85313 0.020443935 -0.055359807 0.091726211 0.0249654 -507.85313 0 1172800 -507.85313 -507.85313 -0.1195669 -0.17091878 -0.084491439 -0.10329048 -507.85313 0 1172900 -507.85313 -507.85313 0.0064722992 0.0069770511 0.0076563121 0.0047835345 -507.85313 0 1173000 -507.85313 -507.85313 3.6322241e-07 -1.6265364e-07 1.4895433e-06 -2.3722244e-07 -507.85313 0 1173100 -507.85313 -507.85313 -1.2053825e-08 -2.9347435e-08 -1.4454961e-09 -5.3685423e-09 -507.85313 0 1173146 -507.85313 -507.85313 -7.450469e-11 1.5304928e-09 -1.3774209e-09 -3.7658598e-10 -507.85313 0 Loop time of 1.23489 on 1 procs for 625 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 = -507.852952737 -507.853131567 -507.853131567 Force two-norm initial, final = 0.20061 2.11347e-12 Force max component initial, final = 0.183428 1.2086e-12 Final line search alpha, max atom move = 1 1.2086e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 82.18 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.33 Comm | 0.066718 | 0.066718 | 0.066718 | 0.0 | 5.40 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.1237 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173146 -507.83882 -507.83882 -24.78553 -51.880233 -23.162006 0.68564913 -507.83882 0 1173200 -507.83884 -507.83884 0.70092032 3.1075776 -0.42757774 -0.57723888 -507.83884 0 1173300 -507.83885 -507.83885 0.22205663 3.4644283 -3.9182272 1.1199687 -507.83885 0 1173400 -507.83885 -507.83885 -0.64620638 -1.3288103 -0.045684797 -0.56412406 -507.83885 0 1173500 -507.83885 -507.83885 -0.030161199 -0.021456512 -0.045631548 -0.023395538 -507.83885 0 1173600 -507.83885 -507.83885 -0.0015929923 0.0029321531 -0.00038682406 -0.0073243061 -507.83885 0 1173700 -507.83885 -507.83885 -8.0020002e-05 0.00051697925 -1.1243008e-05 -0.00074579624 -507.83885 0 1173800 -507.83885 -507.83885 -1.0298502e-05 5.0877312e-05 4.4919024e-06 -8.6264721e-05 -507.83885 0 1173900 -507.83885 -507.83885 -2.0130888e-05 -2.1913007e-05 -2.2142617e-05 -1.6337039e-05 -507.83885 0 1174000 -507.83885 -507.83885 3.8076297e-08 7.1320069e-08 7.4067503e-10 4.2168148e-08 -507.83885 0 1174021 -507.83885 -507.83885 -1.6928501e-09 -2.1066413e-09 -3.0767049e-09 1.047958e-10 -507.83885 0 Loop time of 1.6191 on 1 procs for 875 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.83882404 -507.838846209 -507.838846209 Force two-norm initial, final = 0.0496607 3.63113e-12 Force max component initial, final = 0.0409686 2.42956e-12 Final line search alpha, max atom move = 1 2.42956e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4582 | 1.4582 | 1.4582 | 0.0 | 90.06 Neigh | 0.0050657 | 0.0050657 | 0.0050657 | 0.0 | 0.31 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 1.55 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1295 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174021 -507.84388 -507.84388 -138.17985 -80.698932 -116.89299 -216.94764 -507.84388 0 1174100 -507.84418 -507.84418 0.73479224 3.9963311 0.2428672 -2.0348216 -507.84418 0 1174200 -507.84418 -507.84418 0.34559025 0.020337446 0.26896856 0.74746476 -507.84418 0 1174300 -507.84418 -507.84418 0.15565007 0.036388171 0.30879423 0.12176781 -507.84418 0 1174400 -507.84418 -507.84418 0.07397231 -0.015410393 0.057109379 0.18021794 -507.84418 0 1174500 -507.84418 -507.84418 0.00016733044 0.00012980865 -5.3021971e-05 0.00042520463 -507.84418 0 1174600 -507.84418 -507.84418 0.00022504174 0.00034193746 0.0001321265 0.00020106127 -507.84418 0 1174700 -507.84418 -507.84418 2.9945319e-08 7.4707276e-08 1.5571702e-08 -4.430194e-10 -507.84418 0 1174800 -507.84418 -507.84418 -4.4697792e-09 -3.1093727e-08 1.4529414e-08 3.1549761e-09 -507.84418 0 1174861 -507.84418 -507.84418 7.7494786e-10 -1.4977228e-09 -1.7443201e-09 5.5668865e-09 -507.84418 0 Loop time of 1.91673 on 1 procs for 840 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 = -507.843883596 -507.844179163 -507.844179163 Force two-norm initial, final = 0.218195 5.28613e-12 Force max component initial, final = 0.171315 4.39574e-12 Final line search alpha, max atom move = 1 4.39574e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6653 | 1.6653 | 1.6653 | 0.0 | 86.89 Neigh | 0.017141 | 0.017141 | 0.017141 | 0.0 | 0.89 Comm | 0.039177 | 0.039177 | 0.039177 | 0.0 | 2.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.1939 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174861 -507.86954 -507.86954 -211.75084 -48.942814 -193.8962 -392.41351 -507.86954 0 1174900 -507.87038 -507.87038 -25.581629 -19.38308 -22.905629 -34.456179 -507.87038 0 1175000 -507.87041 -507.87041 0.93592571 0.90800691 -0.33874723 2.2385174 -507.87041 0 1175100 -507.87041 -507.87041 -0.49618543 0.045756522 -3.6968969 2.1625841 -507.87041 0 1175200 -507.87041 -507.87041 1.2094248 0.37001693 1.029292 2.2289654 -507.87041 0 1175300 -507.87041 -507.87041 0.0018591534 0.00019014158 0.0073546129 -0.0019672942 -507.87041 0 1175400 -507.87041 -507.87041 2.652186e-06 8.0256489e-06 4.0844672e-06 -4.1535579e-06 -507.87041 0 1175500 -507.87041 -507.87041 6.257304e-08 -1.2513552e-08 9.7416913e-09 1.9049098e-07 -507.87041 0 1175600 -507.87041 -507.87041 4.0023356e-09 -2.8121612e-08 2.3937375e-08 1.6191243e-08 -507.87041 0 1175700 -507.87041 -507.87041 4.2090691e-09 1.3359401e-08 -2.9307474e-09 2.198554e-09 -507.87041 0 1175730 -507.87041 -507.87041 6.0509805e-09 8.4325605e-09 -3.0648242e-09 1.2785205e-08 -507.87041 0 Loop time of 1.61074 on 1 procs for 869 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 = -507.86953916 -507.870412774 -507.870412774 Force two-norm initial, final = 0.370319 1.35201e-11 Force max component initial, final = 0.309835 1.00942e-11 Final line search alpha, max atom move = 1 1.00942e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 82.60 Neigh | 0.092047 | 0.092047 | 0.092047 | 0.0 | 5.71 Comm | 0.053774 | 0.053774 | 0.053774 | 0.0 | 3.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.013709 | 0.013709 | 0.013709 | 0.0 | 0.85 Other | | 0.1205 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175730 -507.91526 -507.91526 -252.97241 28.446402 -265.47206 -521.89156 -507.91526 0 1175800 -507.91677 -507.91677 4.5515397 14.09389 7.2324448 -7.6717155 -507.91677 0 1175900 -507.91679 -507.91679 -1.7156156 0.51871262 -2.584902 -3.0806572 -507.91679 0 1176000 -507.91679 -507.91679 -0.058522837 0.56141389 -0.8479566 0.11097419 -507.91679 0 1176100 -507.91679 -507.91679 0.004667996 0.14440454 -0.17189966 0.0414991 -507.91679 0 1176200 -507.91679 -507.91679 0.00055005725 0.00097980486 -0.0002465824 0.00091694928 -507.91679 0 1176237 -507.91679 -507.91679 -0.0011084374 -0.0012433692 -0.0010575724 -0.0010243706 -507.91679 0 Loop time of 0.974481 on 1 procs for 507 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 = -507.915258821 -507.916792674 -507.916792674 Force two-norm initial, final = 0.492654 1.52479e-06 Force max component initial, final = 0.411983 9.81265e-07 Final line search alpha, max atom move = 1 9.81265e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83272 | 0.83272 | 0.83272 | 0.0 | 85.45 Neigh | 0.044368 | 0.044368 | 0.044368 | 0.0 | 4.55 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 1.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.07871 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176237 -507.97687 -507.97687 -197.86235 222.63782 -327.78152 -488.44336 -507.97687 0 1176300 -507.9782 -507.9782 8.1356424 13.781479 0.1951865 10.430262 -507.9782 0 1176400 -507.97822 -507.97822 -0.0025843471 0.14928475 0.3628129 -0.5198507 -507.97822 0 1176500 -507.97822 -507.97822 -0.12377379 -0.32138473 0.027842578 -0.07777923 -507.97822 0 1176600 -507.97822 -507.97822 0.0016609556 0.0002804621 0.001580172 0.0031222329 -507.97822 0 1176700 -507.97822 -507.97822 -0.00061481492 -0.00060335035 -0.00056300785 -0.00067808654 -507.97822 0 1176800 -507.97822 -507.97822 -2.0974579e-07 1.1147561e-07 -1.2316839e-06 4.9097086e-07 -507.97822 0 1176837 -507.97822 -507.97822 -5.3569115e-08 -1.1921374e-08 -9.6592542e-08 -5.2193429e-08 -507.97822 0 Loop time of 0.771434 on 1 procs for 600 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 = -507.976865897 -507.978224927 -507.978224927 Force two-norm initial, final = 0.523289 8.98852e-11 Force max component initial, final = 0.385483 7.62258e-11 Final line search alpha, max atom move = 1 7.62258e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63284 | 0.63284 | 0.63284 | 0.0 | 82.03 Neigh | 0.044774 | 0.044774 | 0.044774 | 0.0 | 5.80 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.47 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.07399 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176837 -508.0399 -508.0399 -31.754223 533.25542 -367.7958 -260.72229 -508.0399 0 1176900 -508.04043 -508.04043 9.8908985 43.36972 31.186649 -44.883673 -508.04043 0 1177000 -508.04043 -508.04043 -3.4819164 -0.10465937 -5.6195553 -4.7215346 -508.04043 0 1177100 -508.04044 -508.04044 -2.9299815 -2.6552474 -3.8656117 -2.2690855 -508.04044 0 1177200 -508.04044 -508.04044 2.2103787 2.2064747 2.9895767 1.4350847 -508.04044 0 1177300 -508.04044 -508.04044 0.0045420442 -0.0071000319 0.012295235 0.00843093 -508.04044 0 1177400 -508.04044 -508.04044 2.4098046e-05 0.00010448467 -6.0269301e-05 2.807877e-05 -508.04044 0 1177500 -508.04044 -508.04044 1.0794082e-06 1.9748799e-07 2.539323e-06 5.0141356e-07 -508.04044 0 1177600 -508.04044 -508.04044 1.0351835e-08 2.8747255e-09 2.0969357e-09 2.6083843e-08 -508.04044 0 1177700 -508.04044 -508.04044 -5.6251535e-09 1.5914858e-08 -3.4188613e-08 1.3982943e-09 -508.04044 0 1177713 -508.04044 -508.04044 4.8148229e-10 -6.7371283e-09 8.9515409e-09 -7.6996573e-10 -508.04044 0 Loop time of 1.13909 on 1 procs for 876 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 = -508.039898168 -508.040435434 -508.040435434 Force two-norm initial, final = 0.560701 9.6789e-12 Force max component initial, final = 0.42077 7.0643e-12 Final line search alpha, max atom move = 1 7.0643e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99938 | 0.99938 | 0.99938 | 0.0 | 87.73 Neigh | 0.022292 | 0.022292 | 0.022292 | 0.0 | 1.96 Comm | 0.041833 | 0.041833 | 0.041833 | 0.0 | 3.67 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.08 Other | | 0.07453 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177713 -508.0903 -508.0903 18.716763 652.23665 -396.6004 -199.48596 -508.0903 0 1177800 -508.09067 -508.09067 -3.9574051 6.0584931 -4.8340054 -13.096703 -508.09067 0 1177900 -508.09067 -508.09067 -0.73779692 -0.82632879 0.89659943 -2.2836614 -508.09067 0 1178000 -508.09067 -508.09067 0.67939034 -0.052650754 0.28846117 1.8023606 -508.09067 0 1178100 -508.09067 -508.09067 0.3802677 0.40953936 0.33883584 0.3924279 -508.09067 0 1178200 -508.09067 -508.09067 -3.8394119e-05 -0.0001939719 -9.1343108e-05 0.00017013265 -508.09067 0 1178300 -508.09067 -508.09067 -1.1809957e-05 -1.0825443e-05 -1.0737749e-05 -1.3866678e-05 -508.09067 0 1178400 -508.09067 -508.09067 8.0910036e-08 8.3896623e-08 7.8750736e-08 8.008275e-08 -508.09067 0 1178493 -508.09067 -508.09067 5.2143757e-09 -6.1175715e-09 1.2471791e-08 9.2889072e-09 -508.09067 0 Loop time of 1.55578 on 1 procs for 780 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 = -508.090300602 -508.090673884 -508.090673884 Force two-norm initial, final = 0.627152 2.4719e-11 Force max component initial, final = 0.514627 9.84253e-12 Final line search alpha, max atom move = 1 9.84253e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 85.47 Neigh | 0.051722 | 0.051722 | 0.051722 | 0.0 | 3.32 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 1.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1491 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178493 -508.12296 -508.12296 -10.318532 633.95569 -408.24103 -256.67025 -508.12296 0 1178500 -508.12331 -508.12331 -29.763926 -4.9854571 -36.33648 -47.96984 -508.12331 0 1178600 -508.12341 -508.12341 -1.5952213 -1.8114634 5.4311956 -8.4053963 -508.12341 0 1178700 -508.12341 -508.12341 -0.014546352 0.21076816 0.94323199 -1.1976392 -508.12341 0 1178800 -508.12341 -508.12341 0.025169815 2.3505244 -0.22898185 -2.0460331 -508.12341 0 1178900 -508.12341 -508.12341 -0.15837358 -0.1076013 -0.27637174 -0.091147699 -508.12341 0 1179000 -508.12341 -508.12341 -0.00088264609 -0.00056023601 -0.0011303358 -0.00095736646 -508.12341 0 1179100 -508.12341 -508.12341 -1.2498166e-05 -2.6406353e-05 -4.185389e-06 -6.9027572e-06 -508.12341 0 1179200 -508.12341 -508.12341 1.080597e-07 9.5923324e-07 4.7310779e-07 -1.1081619e-06 -508.12341 0 1179300 -508.12341 -508.12341 -5.6248478e-10 9.0684429e-09 -4.3179779e-09 -6.4379193e-09 -508.12341 0 1179303 -508.12341 -508.12341 3.2154557e-09 2.9971838e-09 5.9128764e-10 6.0578957e-09 -508.12341 0 Loop time of 1.45153 on 1 procs for 810 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 = -508.122963465 -508.123413664 -508.123413664 Force two-norm initial, final = 0.63329 6.58319e-12 Force max component initial, final = 0.500194 4.78012e-12 Final line search alpha, max atom move = 1 4.78012e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1952 | 1.1952 | 1.1952 | 0.0 | 82.34 Neigh | 0.058048 | 0.058048 | 0.058048 | 0.0 | 4.00 Comm | 0.044691 | 0.044691 | 0.044691 | 0.0 | 3.08 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1524 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179303 -508.1366 -508.1366 -28.130378 582.40263 -397.56738 -269.22639 -508.1366 0 1179400 -508.13704 -508.13704 -1.6531834 -5.232235 2.5840246 -2.31134 -508.13704 0 1179500 -508.13704 -508.13704 -2.3875928 -4.3255918 0.13463023 -2.9718168 -508.13704 0 1179600 -508.13704 -508.13704 -0.65674732 -0.9117701 -2.3509964 1.2925245 -508.13704 0 1179700 -508.13704 -508.13704 0.008256689 -0.015518445 -0.051446765 0.091735277 -508.13704 0 1179800 -508.13704 -508.13704 0.0035821034 -0.001663074 0.0018854924 0.010523892 -508.13704 0 1179900 -508.13704 -508.13704 0.00013876361 3.5759923e-05 0.00016177447 0.00021875644 -508.13704 0 1180000 -508.13704 -508.13704 5.2647341e-06 3.0410329e-06 2.2507347e-06 1.0502435e-05 -508.13704 0 1180100 -508.13704 -508.13704 -3.7435202e-08 -9.9266791e-09 -1.4585634e-07 4.3477411e-08 -508.13704 0 1180187 -508.13704 -508.13704 -7.5397491e-09 -1.1787572e-08 -4.6610421e-09 -6.1706331e-09 -508.13704 0 Loop time of 1.23002 on 1 procs for 884 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 = -508.136604019 -508.137039565 -508.137039565 Force two-norm initial, final = 0.599835 1.11735e-11 Force max component initial, final = 0.459496 9.29663e-12 Final line search alpha, max atom move = 1 9.29663e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 83.57 Neigh | 0.063171 | 0.063171 | 0.063171 | 0.0 | 5.14 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 2.64 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.09 Other | | 0.1052 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180187 -508.13038 -508.13038 7.5484133 534.00963 -363.04143 -148.32296 -508.13038 0 1180200 -508.13052 -508.13052 2.2824421 -12.987676 4.5195352 15.315467 -508.13052 0 1180300 -508.13056 -508.13056 0.052490805 -0.19719932 -0.10091511 0.45558685 -508.13056 0 1180400 -508.13056 -508.13056 -0.28564381 -0.64715468 0.78275654 -0.99253329 -508.13056 0 1180500 -508.13056 -508.13056 -0.00018784917 -0.00076406146 -0.00024929907 0.00044981301 -508.13056 0 1180600 -508.13056 -508.13056 1.0142777e-06 8.248827e-06 -6.1060884e-06 9.000946e-07 -508.13056 0 1180678 -508.13056 -508.13056 1.8117542e-08 -7.1249315e-08 3.6397661e-08 8.9204281e-08 -508.13056 0 Loop time of 1.03684 on 1 procs for 491 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 = -508.130379092 -508.130557569 -508.130557569 Force two-norm initial, final = 0.523824 9.53466e-11 Force max component initial, final = 0.421288 7.03791e-11 Final line search alpha, max atom move = 1 7.03791e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8531 | 0.8531 | 0.8531 | 0.0 | 82.28 Neigh | 0.041356 | 0.041356 | 0.041356 | 0.0 | 3.99 Comm | 0.046823 | 0.046823 | 0.046823 | 0.0 | 4.52 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.09479 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180678 -508.10311 -508.10311 80.729347 447.40774 -301.89073 96.67103 -508.10311 0 1180700 -508.10329 -508.10329 -6.4872111 -9.0545425 -7.7880224 -2.6190684 -508.10329 0 1180800 -508.1033 -508.1033 0.72551593 1.5644679 0.43326575 0.17881416 -508.1033 0 1180900 -508.1033 -508.1033 -0.01224479 -0.35080182 0.43808898 -0.12402154 -508.1033 0 1181000 -508.1033 -508.1033 -0.11774136 -0.23957775 0.032245658 -0.14589199 -508.1033 0 1181100 -508.1033 -508.1033 -0.014450033 -0.013822953 -0.014271557 -0.015255589 -508.1033 0 1181200 -508.1033 -508.1033 -0.00051258181 8.7385974e-05 -0.0009609363 -0.0006641951 -508.1033 0 1181300 -508.1033 -508.1033 -5.4282198e-08 -3.6573116e-09 2.7017402e-07 -4.2936331e-07 -508.1033 0 1181381 -508.1033 -508.1033 -2.0283598e-08 -2.7574877e-08 -5.5005661e-09 -2.7775351e-08 -508.1033 0 Loop time of 1.20378 on 1 procs for 703 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 = -508.103105364 -508.103298888 -508.103298888 Force two-norm initial, final = 0.435825 3.53978e-11 Force max component initial, final = 0.352958 2.19126e-11 Final line search alpha, max atom move = 1 2.19126e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 85.03 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 1.01 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 3.03 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.06 Other | | 0.1067 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181381 -508.05595 -508.05595 156.76199 289.94298 -219.67482 400.01782 -508.05595 0 1181400 -508.05693 -508.05693 -121.55167 -18.009123 -159.74806 -186.89783 -508.05693 0 1181500 -508.05709 -508.05709 -0.39331605 -0.37534119 7.9430073 -8.7476142 -508.05709 0 1181600 -508.05709 -508.05709 -5.5338762 -5.6698125 -7.1866918 -3.7451244 -508.05709 0 1181700 -508.05709 -508.05709 -0.49632575 0.5479046 -3.1529656 1.1160837 -508.05709 0 1181800 -508.05709 -508.05709 -0.07172243 -0.075841495 -0.126869 -0.012456792 -508.05709 0 1181900 -508.05709 -508.05709 0.00076744783 0.00056752478 0.00039409628 0.0013407224 -508.05709 0 1182000 -508.05709 -508.05709 0.0005740822 0.0004913861 0.001063711 0.00016714954 -508.05709 0 1182100 -508.05709 -508.05709 -5.6591639e-06 -5.1834231e-06 -5.9559347e-06 -5.838134e-06 -508.05709 0 1182200 -508.05709 -508.05709 2.1957919e-08 3.3195114e-08 -2.1302467e-08 5.3981111e-08 -508.05709 0 1182208 -508.05709 -508.05709 5.2040173e-09 1.3228729e-08 5.12436e-09 -2.7410369e-09 -508.05709 0 Loop time of 1.59868 on 1 procs for 827 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 = -508.055952072 -508.05709451 -508.05709451 Force two-norm initial, final = 0.448784 1.48908e-11 Force max component initial, final = 0.315596 1.04378e-11 Final line search alpha, max atom move = 1 1.04378e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.322 | 1.322 | 1.322 | 0.0 | 82.69 Neigh | 0.06426 | 0.06426 | 0.06426 | 0.0 | 4.02 Comm | 0.070849 | 0.070849 | 0.070849 | 0.0 | 4.43 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.1405 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182208 -507.99333 -507.99333 180.001 83.848082 -169.18367 625.33859 -507.99333 0 1182300 -507.99557 -507.99557 -38.998448 -33.363087 -44.375656 -39.256601 -507.99557 0 1182400 -507.99558 -507.99558 0.43075535 0.48134057 0.26007797 0.55084752 -507.99558 0 1182500 -507.99558 -507.99558 0.29637817 0.67348548 0.20874118 0.006907868 -507.99558 0 1182600 -507.99558 -507.99558 -0.00016188879 0.045240764 -0.052805551 0.0070791208 -507.99558 0 1182700 -507.99558 -507.99558 0.0001513705 -6.2521877e-05 0.00044086359 7.5769787e-05 -507.99558 0 1182800 -507.99558 -507.99558 9.5893076e-07 5.7050084e-07 7.3665436e-07 1.5696371e-06 -507.99558 0 1182898 -507.99558 -507.99558 -7.2722703e-10 -4.7704101e-09 -1.3759299e-09 3.9646588e-09 -507.99558 0 Loop time of 0.926218 on 1 procs for 690 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 = -507.993325234 -507.995578274 -507.995578274 Force two-norm initial, final = 0.551554 7.51394e-12 Force max component initial, final = 0.493459 3.76532e-12 Final line search alpha, max atom move = 1 3.76532e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77055 | 0.77055 | 0.77055 | 0.0 | 83.19 Neigh | 0.027464 | 0.027464 | 0.027464 | 0.0 | 2.97 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 3.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.09047 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182898 -507.91766 -507.91766 129.9591 -146.48155 -168.14731 704.50617 -507.91766 0 1182900 -507.91779 -507.91779 146.11254 219.41179 227.19071 -8.2648695 -507.91779 0 1183000 -507.92015 -507.92015 -14.364073 -17.749994 -28.881942 3.5397179 -507.92015 0 1183100 -507.92015 -507.92015 0.074337459 -0.7526747 0.98048795 -0.0048008798 -507.92015 0 1183200 -507.92015 -507.92015 0.075057621 0.091515687 0.078278165 0.055379011 -507.92015 0 1183300 -507.92015 -507.92015 -0.055228088 -0.050522979 -0.059926112 -0.055235173 -507.92015 0 1183400 -507.92015 -507.92015 -0.00014418371 0.00013428058 -0.00045492403 -0.00011190768 -507.92015 0 1183500 -507.92015 -507.92015 -2.9295618e-06 -3.5869723e-06 -3.4098695e-06 -1.7918436e-06 -507.92015 0 1183600 -507.92015 -507.92015 5.3783654e-09 9.0759214e-09 7.4369084e-09 -3.7773363e-10 -507.92015 0 1183683 -507.92015 -507.92015 8.0913947e-10 9.365467e-10 1.7792253e-09 -2.8835355e-10 -507.92015 0 Loop time of 1.08266 on 1 procs for 785 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 = -507.917658277 -507.9201494 -507.9201494 Force two-norm initial, final = 0.619783 3.05923e-12 Force max component initial, final = 0.556066 1.40466e-12 Final line search alpha, max atom move = 1 1.40466e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95144 | 0.95144 | 0.95144 | 0.0 | 87.88 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.71 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.23 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.08 Other | | 0.08756 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183683 -507.82812 -507.82812 79.220522 -319.95562 -157.81841 715.4356 -507.82812 0 1183700 -507.83016 -507.83016 79.301981 -37.399451 -184.97998 460.28537 -507.83016 0 1183800 -507.83044 -507.83044 -18.962591 -28.609457 -26.231287 -2.0470291 -507.83044 0 1183900 -507.83045 -507.83045 0.70072905 2.1757305 -0.3559731 0.28242976 -507.83045 0 1184000 -507.83045 -507.83045 -0.038109492 -0.026219026 -0.06089016 -0.02721929 -507.83045 0 1184100 -507.83045 -507.83045 1.1188345e-05 6.4282845e-06 6.4799696e-06 2.0656782e-05 -507.83045 0 1184200 -507.83045 -507.83045 -3.1562734e-09 9.4090693e-08 -7.6749389e-08 -2.6810125e-08 -507.83045 0 1184300 -507.83045 -507.83045 -1.3303335e-09 2.6371022e-09 -1.144008e-09 -5.4840947e-09 -507.83045 0 1184316 -507.83045 -507.83045 3.5495978e-10 6.3818372e-10 1.2433679e-09 -8.1667229e-10 -507.83045 0 Loop time of 0.656331 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.828115804 -507.830448755 -507.830448755 Force two-norm initial, final = 0.663745 3.17036e-12 Force max component initial, final = 0.564812 9.81749e-13 Final line search alpha, max atom move = 1 9.81749e-13 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54591 | 0.54591 | 0.54591 | 0.0 | 83.18 Neigh | 0.036148 | 0.036148 | 0.036148 | 0.0 | 5.51 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 2.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05397 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184316 -507.72554 -507.72554 63.64303 -426.86837 -129.6854 747.48286 -507.72554 0 1184400 -507.72801 -507.72801 17.802679 33.351884 -24.785456 44.841608 -507.72801 0 1184500 -507.72803 -507.72803 3.2814196 3.7219401 3.199395 2.9229238 -507.72803 0 1184600 -507.72803 -507.72803 -0.93779106 -0.95617809 -2.4614038 0.60420871 -507.72803 0 1184700 -507.72803 -507.72803 0.023860464 0.1117634 0.25481981 -0.29500182 -507.72803 0 1184800 -507.72803 -507.72803 0.04620924 0.018600955 0.074086358 0.045940408 -507.72803 0 1184900 -507.72803 -507.72803 6.6536535e-05 9.966282e-05 4.420198e-05 5.5744807e-05 -507.72803 0 1185000 -507.72803 -507.72803 3.4958565e-06 -1.8605583e-05 3.9475675e-05 -1.0382522e-05 -507.72803 0 1185100 -507.72803 -507.72803 4.636543e-09 8.8394054e-08 -9.3423437e-08 1.8939012e-08 -507.72803 0 1185200 -507.72803 -507.72803 -1.4917751e-08 4.9169597e-09 -3.5669858e-08 -1.4000353e-08 -507.72803 0 1185208 -507.72803 -507.72803 -1.450808e-09 -7.6836139e-10 -1.4329542e-09 -2.1511083e-09 -507.72803 0 Loop time of 1.55682 on 1 procs for 892 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 = -507.725538781 -507.728033883 -507.728033883 Force two-norm initial, final = 0.719091 6.50034e-12 Force max component initial, final = 0.590212 1.79397e-12 Final line search alpha, max atom move = 1 1.79397e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 80.42 Neigh | 0.069726 | 0.069726 | 0.069726 | 0.0 | 4.48 Comm | 0.051683 | 0.051683 | 0.051683 | 0.0 | 3.32 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1823 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185208 -507.61595 -507.61595 96.05866 -475.99452 -96.824403 860.99491 -507.61595 0 1185300 -507.61947 -507.61947 7.3788091 -7.9115125 19.362184 10.685756 -507.61947 0 1185400 -507.61949 -507.61949 -0.59889227 2.2845032 -3.0903529 -0.9908271 -507.61949 0 1185500 -507.61949 -507.61949 -0.19327114 0.42893949 -0.49013059 -0.51862233 -507.61949 0 1185600 -507.61949 -507.61949 -0.011756065 -0.0149093 -0.0094474702 -0.010911426 -507.61949 0 1185679 -507.61949 -507.61949 5.9005079e-10 -1.3449013e-05 1.2957275e-05 4.9350789e-07 -507.61949 0 Loop time of 0.771679 on 1 procs for 471 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 = -507.615950943 -507.619485637 -507.619485637 Force two-norm initial, final = 0.818303 1.48799e-08 Force max component initial, final = 0.679961 1.0626e-08 Final line search alpha, max atom move = 1 1.0626e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62443 | 0.62443 | 0.62443 | 0.0 | 80.92 Neigh | 0.061806 | 0.061806 | 0.061806 | 0.0 | 8.01 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 1.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.06986 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185679 -507.6606 -507.6606 -37.578544 -68.555885 268.29628 -312.47603 -507.6606 0 1185700 -507.66096 -507.66096 -3.7424831 -9.6305372 -28.883848 27.286936 -507.66096 0 1185800 -507.661 -507.661 5.1436428 5.0164397 7.4458306 2.9686581 -507.661 0 1185900 -507.661 -507.661 -0.58988619 -0.52572563 0.69251408 -1.936447 -507.661 0 1186000 -507.661 -507.661 -0.625404 -1.5012933 -0.55421286 0.17929411 -507.661 0 1186100 -507.661 -507.661 3.0318603e-05 -0.019735757 0.0091293259 0.010697387 -507.661 0 1186200 -507.661 -507.661 -1.3278617e-05 7.0861819e-05 -0.00023744403 0.00012674636 -507.661 0 1186300 -507.661 -507.661 -4.5929992e-07 -3.1562994e-07 -4.460128e-07 -6.1625702e-07 -507.661 0 1186400 -507.661 -507.661 -1.1234553e-09 -2.3726945e-09 -5.4570385e-09 4.4593672e-09 -507.661 0 1186451 -507.661 -507.661 2.8845243e-09 2.972315e-09 6.6021296e-10 5.0210448e-09 -507.661 0 Loop time of 1.04926 on 1 procs for 772 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660600416 -507.661001232 -507.661001232 Force two-norm initial, final = 0.338564 5.29003e-12 Force max component initial, final = 0.246838 3.96651e-12 Final line search alpha, max atom move = 1 3.96651e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92139 | 0.92139 | 0.92139 | 0.0 | 87.81 Neigh | 0.03601 | 0.03601 | 0.03601 | 0.0 | 3.43 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 2.19 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.07 Other | | 0.06796 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186451 -507.55489 -507.55489 90.120491 -518.18467 -82.521914 871.06806 -507.55489 0 1186500 -507.55843 -507.55843 -4.4937772 -102.60282 36.012755 53.108736 -507.55843 0 1186600 -507.55864 -507.55864 -2.4927038 4.5881968 -5.6262838 -6.4400243 -507.55864 0 1186700 -507.55864 -507.55864 1.9892821 1.9979934 1.6123587 2.3574941 -507.55864 0 1186800 -507.55865 -507.55865 -0.70271093 -0.032748367 -0.95408158 -1.1213028 -507.55865 0 1186900 -507.55865 -507.55865 -0.25518807 -0.26724795 -0.2987092 -0.19960706 -507.55865 0 1187000 -507.55865 -507.55865 0.029600068 0.17779689 -0.131002 0.042005321 -507.55865 0 1187100 -507.55865 -507.55865 0.019807293 0.015960832 -0.01153772 0.054998767 -507.55865 0 1187200 -507.55865 -507.55865 3.9342448e-06 0.00083574098 0.00066705905 -0.0014909973 -507.55865 0 1187300 -507.55865 -507.55865 9.4018253e-08 -1.4107543e-06 -1.5269827e-06 3.2197918e-06 -507.55865 0 1187400 -507.55865 -507.55865 -1.1626517e-09 7.3994004e-10 -2.0403973e-09 -2.1874979e-09 -507.55865 0 1187429 -507.55865 -507.55865 1.4603667e-09 2.7851106e-09 -3.766016e-09 5.3620056e-09 -507.55865 0 Loop time of 1.59449 on 1 procs for 978 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 = -507.554894796 -507.558645264 -507.558645264 Force two-norm initial, final = 0.841709 5.92261e-12 Force max component initial, final = 0.68803 4.23484e-12 Final line search alpha, max atom move = 1 4.23484e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 86.37 Neigh | 0.029165 | 0.029165 | 0.029165 | 0.0 | 1.83 Comm | 0.066908 | 0.066908 | 0.066908 | 0.0 | 4.20 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.07 Other | | 0.1199 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187429 -507.46047 -507.46047 27.610371 -579.88069 -117.00774 779.71955 -507.46047 0 1187500 -507.46363 -507.46363 2.103779 44.552425 -30.680523 -7.560565 -507.46363 0 1187600 -507.46367 -507.46367 1.0964135 -0.094718379 -8.3722232 11.756182 -507.46367 0 1187700 -507.46367 -507.46367 0.096838262 0.040176936 0.24427596 0.0060618912 -507.46367 0 1187800 -507.46367 -507.46367 -0.055952374 -0.056472048 -0.054561825 -0.056823248 -507.46367 0 1187846 -507.46367 -507.46367 0.00011980555 0.00015149666 9.0485643e-05 0.00011743434 -507.46367 0 Loop time of 0.950697 on 1 procs for 417 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.460465528 -507.463671173 -507.463671173 Force two-norm initial, final = 0.808726 3.52026e-07 Force max component initial, final = 0.616045 1.19746e-07 Final line search alpha, max atom move = 1 1.19746e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73204 | 0.73204 | 0.73204 | 0.0 | 77.00 Neigh | 0.10466 | 0.10466 | 0.10466 | 0.0 | 11.01 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 3.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.08351 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187846 -507.37535 -507.37535 -50.249757 -597.24278 -157.79102 604.28453 -507.37535 0 1187900 -507.37743 -507.37743 -19.216303 6.489048 -85.895292 21.757333 -507.37743 0 1188000 -507.37748 -507.37748 -2.9697322 -2.7532544 -1.9862337 -4.1697085 -507.37748 0 1188100 -507.37748 -507.37748 -0.049628194 1.481888 1.4892941 -3.1200666 -507.37748 0 1188200 -507.37748 -507.37748 -0.33689782 -0.34722235 -0.46644408 -0.19702702 -507.37748 0 1188300 -507.37748 -507.37748 0.0026669571 0.0041737488 0.0028060293 0.0010210931 -507.37748 0 1188304 -507.37748 -507.37748 -0.0013334863 0.0052268854 -0.0095602564 0.00033291204 -507.37748 0 Loop time of 1.12095 on 1 procs for 458 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 = -507.375352881 -507.377476508 -507.377476508 Force two-norm initial, final = 0.710777 1.49144e-05 Force max component initial, final = 0.477546 7.5558e-06 Final line search alpha, max atom move = 1 7.5558e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97874 | 0.97874 | 0.97874 | 0.0 | 87.31 Neigh | 0.027978 | 0.027978 | 0.027978 | 0.0 | 2.50 Comm | 0.016408 | 0.016408 | 0.016408 | 0.0 | 1.46 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.09713 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188304 -507.30093 -507.30093 -69.610663 -512.85454 -168.96883 472.99138 -507.30093 0 1188400 -507.3023 -507.3023 5.3768732 -1.6446254 16.583661 1.1915838 -507.3023 0 1188500 -507.30231 -507.30231 0.54547677 0.55005121 0.82917398 0.25720512 -507.30231 0 1188600 -507.30231 -507.30231 0.50954373 1.1782573 0.7562695 -0.40589565 -507.30231 0 1188700 -507.30231 -507.30231 -0.19357478 -0.17846144 -0.35869639 -0.043566517 -507.30231 0 1188800 -507.30231 -507.30231 -0.00029105195 -0.0033001378 0.0023576 6.938191e-05 -507.30231 0 1188900 -507.30231 -507.30231 -0.00012456659 8.5091321e-05 0.0013042742 -0.0017630653 -507.30231 0 1189000 -507.30231 -507.30231 -0.0001054189 -6.8504423e-05 -0.00012704187 -0.00012071041 -507.30231 0 1189100 -507.30231 -507.30231 -2.3557416e-09 -2.9619932e-09 -7.7463115e-09 3.6410799e-09 -507.30231 0 1189200 -507.30231 -507.30231 1.8820539e-08 1.2442271e-08 -7.0444495e-09 5.1063795e-08 -507.30231 0 1189240 -507.30231 -507.30231 2.9041339e-09 -8.5849085e-10 -1.0020744e-09 1.0572967e-08 -507.30231 0 Loop time of 1.97426 on 1 procs for 936 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.300929023 -507.302311873 -507.302311873 Force two-norm initial, final = 0.589754 9.20815e-12 Force max component initial, final = 0.405354 8.35593e-12 Final line search alpha, max atom move = 1 8.35593e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6975 | 1.6975 | 1.6975 | 0.0 | 85.98 Neigh | 0.042688 | 0.042688 | 0.042688 | 0.0 | 2.16 Comm | 0.064997 | 0.064997 | 0.064997 | 0.0 | 3.29 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.06 Other | | 0.1678 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189240 -507.24039 -507.24039 -42.402247 -354.4318 -153.08372 380.30878 -507.24039 0 1189300 -507.24125 -507.24125 6.3879191 53.753703 -11.570785 -23.019161 -507.24125 0 1189400 -507.24127 -507.24127 4.6065688 3.9661163 6.5836942 3.269896 -507.24127 0 1189500 -507.24127 -507.24127 1.3580235 2.9721541 1.3783558 -0.27643961 -507.24127 0 1189600 -507.24127 -507.24127 6.7824863e-05 0.10217431 0.034025342 -0.13599617 -507.24127 0 1189700 -507.24127 -507.24127 -0.00026271148 -0.0002402703 -0.00027762132 -0.00027024281 -507.24127 0 1189800 -507.24127 -507.24127 -1.3547829e-07 -1.0027337e-07 -1.2259617e-07 -1.8356531e-07 -507.24127 0 1189900 -507.24127 -507.24127 -3.5468872e-09 -5.2767426e-09 -1.8423167e-09 -3.5216022e-09 -507.24127 0 1189939 -507.24127 -507.24127 2.5820812e-09 1.0637998e-08 -2.5009324e-09 -3.9082212e-10 -507.24127 0 Loop time of 1.2658 on 1 procs for 699 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.240392422 -507.241267166 -507.241267166 Force two-norm initial, final = 0.446952 9.05709e-12 Force max component initial, final = 0.300627 8.41074e-12 Final line search alpha, max atom move = 1 8.41074e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1303 | 1.1303 | 1.1303 | 0.0 | 89.30 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 1.95 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 1.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.08652 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189939 -507.19655 -507.19655 7.195196 -165.91499 -117.44408 304.94466 -507.19655 0 1190000 -507.19704 -507.19704 3.1170387 2.8476784 3.164641 3.3387967 -507.19704 0 1190100 -507.19705 -507.19705 0.67681346 0.59211129 0.59941253 0.83891656 -507.19705 0 1190200 -507.19705 -507.19705 -0.0034109872 -0.036924719 0.038823181 -0.012131423 -507.19705 0 1190300 -507.19705 -507.19705 0.00079442841 0.00085769055 0.00084192531 0.00068366936 -507.19705 0 1190400 -507.19705 -507.19705 1.724312e-06 -1.663913e-06 3.9129614e-06 2.9238875e-06 -507.19705 0 1190456 -507.19705 -507.19705 -2.1688138e-09 -2.6445908e-09 -5.4878429e-09 1.6259924e-09 -507.19705 0 Loop time of 1.12429 on 1 procs for 517 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.196548305 -507.19705193 -507.19705193 Force two-norm initial, final = 0.304657 6.09164e-12 Force max component initial, final = 0.24108 4.33901e-12 Final line search alpha, max atom move = 1 4.33901e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9786 | 0.9786 | 0.9786 | 0.0 | 87.04 Neigh | 0.044321 | 0.044321 | 0.044321 | 0.0 | 3.94 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 1.58 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08296 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190456 -507.17069 -507.17069 37.874727 -30.956746 -70.418589 214.99951 -507.17069 0 1190500 -507.17089 -507.17089 13.707337 -0.16787968 31.027941 10.261949 -507.17089 0 1190600 -507.1709 -507.1709 -3.728169 -5.5218918 -4.0974495 -1.5651656 -507.1709 0 1190700 -507.1709 -507.1709 -0.30756862 -0.17814383 -0.51272861 -0.23183341 -507.1709 0 1190800 -507.1709 -507.1709 -0.002139459 -0.0026947526 -0.0020256557 -0.0016979688 -507.1709 0 1190900 -507.1709 -507.1709 8.2317151e-09 5.9297859e-07 -3.9731663e-07 -1.7096682e-07 -507.1709 0 1190968 -507.1709 -507.1709 -1.2768838e-08 -3.0665919e-08 5.2250449e-08 -5.9891042e-08 -507.1709 0 Loop time of 0.655234 on 1 procs for 512 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 = -507.170691178 -507.170898004 -507.170898004 Force two-norm initial, final = 0.189281 6.93761e-11 Force max component initial, final = 0.169992 4.73542e-11 Final line search alpha, max atom move = 1 4.73542e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57253 | 0.57253 | 0.57253 | 0.0 | 87.38 Neigh | 0.012275 | 0.012275 | 0.012275 | 0.0 | 1.87 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 2.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05285 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190968 -507.16222 -507.16222 38.045324 32.764973 -19.046374 100.41737 -507.16222 0 1191000 -507.16224 -507.16224 -3.6256435 -4.2196533 -2.8546054 -3.8026717 -507.16224 0 1191100 -507.16225 -507.16225 0.024018765 0.033031946 -0.027157171 0.066181518 -507.16225 0 1191200 -507.16225 -507.16225 -0.0072256584 -0.0093865606 -0.0099278236 -0.0023625912 -507.16225 0 1191300 -507.16225 -507.16225 -2.0977911e-06 1.4010877e-06 -2.9157258e-06 -4.7787352e-06 -507.16225 0 1191400 -507.16225 -507.16225 -6.1278957e-09 -1.6537589e-08 1.0506901e-08 -1.2352999e-08 -507.16225 0 1191500 -507.16225 -507.16225 4.7355489e-08 5.0613862e-08 4.1994949e-08 4.9457655e-08 -507.16225 0 1191533 -507.16225 -507.16225 -1.1746717e-08 5.8235246e-09 -3.2941567e-08 -8.1221094e-09 -507.16225 0 Loop time of 0.748898 on 1 procs for 565 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 = -507.162216051 -507.162245207 -507.162245207 Force two-norm initial, final = 0.0866904 2.72841e-11 Force max component initial, final = 0.0794043 2.60499e-11 Final line search alpha, max atom move = 1 2.60499e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 84.78 Neigh | 0.032528 | 0.032528 | 0.032528 | 0.0 | 4.34 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 2.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06169 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 1191533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191533 -507.17128 -507.17128 33.834044 95.337729 31.475664 -25.31126 -507.17128 0 1191600 -507.17132 -507.17132 -2.2701614 -5.5607066 0.91259193 -2.1623695 -507.17132 0 1191700 -507.17132 -507.17132 -0.97830843 0.80034693 -2.1679825 -1.5672897 -507.17132 0 1191800 -507.17132 -507.17132 -0.93836006 -0.92232625 -0.22028999 -1.6724639 -507.17132 0 1191900 -507.17132 -507.17132 -0.042792837 -0.039640522 -0.042645302 -0.046092687 -507.17132 0 1192000 -507.17132 -507.17132 -0.00021669424 -0.00048000033 4.245342e-05 -0.0002125358 -507.17132 0 1192100 -507.17132 -507.17132 -6.3682533e-06 1.237878e-05 -4.357051e-05 1.208697e-05 -507.17132 0 1192200 -507.17132 -507.17132 -4.804322e-08 -3.100788e-08 -1.2595511e-07 1.2833331e-08 -507.17132 0 1192247 -507.17132 -507.17132 -2.9571606e-09 -2.7592459e-09 -2.2386427e-09 -3.8735931e-09 -507.17132 0 Loop time of 1.44035 on 1 procs for 714 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.171279793 -507.171320546 -507.171320546 Force two-norm initial, final = 0.0875842 5.02193e-12 Force max component initial, final = 0.0753917 3.06322e-12 Final line search alpha, max atom move = 1 3.06322e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 88.39 Neigh | 0.0055037 | 0.0055037 | 0.0055037 | 0.0 | 0.38 Comm | 0.050088 | 0.050088 | 0.050088 | 0.0 | 3.48 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1106 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192247 -507.19987 -507.19987 25.768258 165.39846 75.455703 -163.54939 -507.19987 0 1192300 -507.20012 -507.20012 27.607163 22.874691 38.379375 21.567422 -507.20012 0 1192400 -507.20013 -507.20013 -0.21455629 3.4040503 -3.8510068 -0.19671237 -507.20013 0 1192500 -507.20013 -507.20013 -0.60119391 -2.6270864 -0.30485978 1.1283645 -507.20013 0 1192600 -507.20013 -507.20013 0.56663059 -0.19844802 0.11187228 1.7864675 -507.20013 0 1192700 -507.20013 -507.20013 -0.022477594 -0.00060991485 -0.054770407 -0.012052461 -507.20013 0 1192800 -507.20013 -507.20013 0.00032523322 -0.0011916736 0.00012027677 0.0020470965 -507.20013 0 1192900 -507.20013 -507.20013 4.2631103e-06 8.2482833e-06 5.3516391e-06 -8.1059156e-07 -507.20013 0 1193000 -507.20013 -507.20013 -2.7026458e-08 -2.8441496e-08 -3.9893456e-08 -1.2744422e-08 -507.20013 0 1193011 -507.20013 -507.20013 4.2813333e-08 9.1806703e-08 -2.3834311e-08 6.0467606e-08 -507.20013 0 Loop time of 1.52646 on 1 procs for 764 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.199870271 -507.20013364 -507.20013364 Force two-norm initial, final = 0.206048 8.9596e-11 Force max component initial, final = 0.130794 7.25918e-11 Final line search alpha, max atom move = 1 7.25918e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3195 | 1.3195 | 1.3195 | 0.0 | 86.44 Neigh | 0.034694 | 0.034694 | 0.034694 | 0.0 | 2.27 Comm | 0.039028 | 0.039028 | 0.039028 | 0.0 | 2.56 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.06 Other | | 0.1321 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193011 -507.24889 -507.24889 43.598862 308.00046 109.04583 -286.2497 -507.24889 0 1193100 -507.24953 -507.24953 12.614425 13.484332 9.6415552 14.717388 -507.24953 0 1193200 -507.24953 -507.24953 -1.2460189 -0.20178618 -1.570252 -1.9660185 -507.24953 0 1193300 -507.24953 -507.24953 -0.29120108 -0.25161911 0.23266761 -0.85465173 -507.24953 0 1193400 -507.24953 -507.24953 0.10631756 -0.49197213 -0.37271209 1.1836369 -507.24953 0 1193500 -507.24953 -507.24953 0.00034732782 0.0013038367 -0.000564414 0.00030256077 -507.24953 0 1193600 -507.24953 -507.24953 3.2175713e-05 1.2721501e-05 4.6498629e-05 3.7307008e-05 -507.24953 0 1193700 -507.24953 -507.24953 3.5688819e-06 3.0682168e-06 3.6852394e-06 3.9531894e-06 -507.24953 0 1193800 -507.24953 -507.24953 -2.0311591e-08 -1.5194017e-08 5.3925407e-08 -9.9666162e-08 -507.24953 0 1193874 -507.24953 -507.24953 -3.3044553e-09 1.3057912e-09 -9.1731202e-09 -2.0460369e-09 -507.24953 0 Loop time of 1.45813 on 1 procs for 863 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 = -507.248892336 -507.249533597 -507.249533597 Force two-norm initial, final = 0.35973 9.97451e-12 Force max component initial, final = 0.243543 7.25277e-12 Final line search alpha, max atom move = 1 7.25277e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 85.84 Neigh | 0.057479 | 0.057479 | 0.057479 | 0.0 | 3.94 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 3.10 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.07 Other | | 0.1027 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193874 -507.31702 -507.31702 61.876473 458.78085 127.90517 -401.0566 -507.31702 0 1193900 -507.31805 -507.31805 35.551433 26.204612 76.15427 4.2954162 -507.31805 0 1194000 -507.31816 -507.31816 -15.515967 -11.359999 -24.069362 -11.118539 -507.31816 0 1194100 -507.31817 -507.31817 -1.3592174 -0.062380866 -3.2146485 -0.80062291 -507.31817 0 1194200 -507.31817 -507.31817 -0.29462741 0.36954222 -0.77581232 -0.47761212 -507.31817 0 1194300 -507.31817 -507.31817 -0.0019146803 0.0072241437 -0.016914433 0.0039462482 -507.31817 0 1194400 -507.31817 -507.31817 -0.00027893611 -0.00065270888 0.0011232043 -0.0013073037 -507.31817 0 1194500 -507.31817 -507.31817 -8.7412911e-05 -0.00016904773 -3.2733709e-05 -6.0457291e-05 -507.31817 0 1194573 -507.31817 -507.31817 2.8533042e-05 -1.714038e-05 4.9956163e-05 5.2783343e-05 -507.31817 0 Loop time of 1.41762 on 1 procs for 699 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 = -507.317021117 -507.318166757 -507.318166757 Force two-norm initial, final = 0.511886 5.93574e-08 Force max component initial, final = 0.362727 4.17351e-08 Final line search alpha, max atom move = 1 4.17351e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1644 | 1.1644 | 1.1644 | 0.0 | 82.14 Neigh | 0.06048 | 0.06048 | 0.06048 | 0.0 | 4.27 Comm | 0.052043 | 0.052043 | 0.052043 | 0.0 | 3.67 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.1397 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194573 -507.40154 -507.40154 54.677509 562.75013 127.41629 -526.1339 -507.40154 0 1194600 -507.40322 -507.40322 18.746456 42.764269 44.169225 -30.694125 -507.40322 0 1194700 -507.40336 -507.40336 -0.85964544 -5.1779126 4.8681367 -2.2691604 -507.40336 0 1194800 -507.40336 -507.40336 -0.12734479 -0.47884293 0.072215564 0.024593011 -507.40336 0 1194900 -507.40336 -507.40336 -0.083994336 -0.0076132534 0.10540619 -0.34977595 -507.40336 0 1195000 -507.40336 -507.40336 0.0017813153 0.0029599744 0.0077073216 -0.0053233501 -507.40336 0 1195100 -507.40336 -507.40336 0.0026108556 0.0025399114 0.0025855122 0.0027071431 -507.40336 0 1195200 -507.40336 -507.40336 6.5518833e-06 -4.4699481e-05 -1.6155325e-05 8.0510455e-05 -507.40336 0 1195300 -507.40336 -507.40336 2.7300079e-06 -5.460207e-05 -5.4454265e-05 0.00011724636 -507.40336 0 1195400 -507.40336 -507.40336 1.1419616e-08 -2.3935726e-08 1.3938892e-08 4.4255683e-08 -507.40336 0 1195489 -507.40336 -507.40336 5.7361748e-09 -5.3981836e-09 8.6719658e-09 1.3934742e-08 -507.40336 0 Loop time of 1.60077 on 1 procs for 916 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.401544301 -507.403358564 -507.403358564 Force two-norm initial, final = 0.641373 1.40263e-11 Force max component initial, final = 0.444868 1.10168e-11 Final line search alpha, max atom move = 1 1.10168e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.38 | 1.38 | 1.38 | 0.0 | 86.21 Neigh | 0.051139 | 0.051139 | 0.051139 | 0.0 | 3.19 Comm | 0.05915 | 0.05915 | 0.05915 | 0.0 | 3.70 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.013287 | 0.013287 | 0.013287 | 0.0 | 0.83 Other | | 0.09703 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195489 -507.49961 -507.49961 5.0169141 590.65225 106.32923 -681.93073 -507.49961 0 1195500 -507.50187 -507.50187 -1.1857386 -52.948919 9.3174412 40.074262 -507.50187 0 1195600 -507.50236 -507.50236 -3.9593174 -4.0953361 -2.7196246 -5.0629915 -507.50236 0 1195700 -507.50237 -507.50237 0.50167497 7.5899496 0.26220069 -6.3471254 -507.50237 0 1195800 -507.50237 -507.50237 0.013735579 0.10590607 -0.014167529 -0.050531799 -507.50237 0 1195900 -507.50237 -507.50237 -0.0026555385 -0.0044506178 -0.0018921838 -0.0016238139 -507.50237 0 1196000 -507.50237 -507.50237 2.5623292e-06 5.8501414e-06 1.7781302e-06 5.8716083e-08 -507.50237 0 1196100 -507.50237 -507.50237 -1.6167752e-07 -1.8259894e-07 -1.1135714e-07 -1.9107648e-07 -507.50237 0 1196200 -507.50237 -507.50237 4.5974834e-08 1.3861121e-08 2.5260759e-08 9.8802622e-08 -507.50237 0 1196287 -507.50237 -507.50237 -1.3750168e-10 -2.2329232e-09 8.147966e-09 -6.3275479e-09 -507.50237 0 Loop time of 1.84 on 1 procs for 798 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.499613518 -507.50236729 -507.50236729 Force two-norm initial, final = 0.748098 9.44957e-12 Force max component initial, final = 0.538992 6.4391e-12 Final line search alpha, max atom move = 1 6.4391e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 87.48 Neigh | 0.048388 | 0.048388 | 0.048388 | 0.0 | 2.63 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 1.52 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.153 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196287 -507.60994 -507.60994 -97.236698 519.58186 71.594034 -882.88599 -507.60994 0 1196300 -507.61309 -507.61309 -130.53941 -78.879411 -171.42857 -141.31025 -507.61309 0 1196400 -507.6139 -507.6139 52.456245 67.436645 44.447942 45.484149 -507.6139 0 1196500 -507.61394 -507.61394 -8.9470079 -7.4037117 -8.5527125 -10.8846 -507.61394 0 1196600 -507.61395 -507.61395 2.3593212 3.4547385 3.5813137 0.041911481 -507.61395 0 1196700 -507.61395 -507.61395 0.084117555 3.0510607 -1.7976733 -1.0010347 -507.61395 0 1196800 -507.61395 -507.61395 -0.16968921 0.25555822 -0.48479074 -0.2798351 -507.61395 0 1196900 -507.61395 -507.61395 -0.11035005 0.88137647 -1.032343 -0.18008361 -507.61395 0 1197000 -507.61395 -507.61395 -0.3003341 0.80853639 -1.3522119 -0.35732677 -507.61395 0 1197100 -507.61395 -507.61395 -0.13343779 0.093775568 -0.11475501 -0.37933394 -507.61395 0 1197200 -507.61395 -507.61395 -0.013405841 -0.018446202 -0.022993815 0.0012224949 -507.61395 0 1197300 -507.61395 -507.61395 -0.016342659 -0.0033538388 -0.013978442 -0.031695697 -507.61395 0 1197326 -507.61395 -507.61395 -0.0082199297 -0.0015752512 -0.013922482 -0.009162056 -507.61395 0 Loop time of 2.13401 on 1 procs for 1039 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 = -507.609935063 -507.613947248 -507.613947248 Force two-norm initial, final = 0.848518 2.03907e-05 Force max component initial, final = 0.697667 1.09991e-05 Final line search alpha, max atom move = 1 1.09991e-05 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5943 | 1.5943 | 1.5943 | 0.0 | 74.71 Neigh | 0.33333 | 0.33333 | 0.33333 | 0.0 | 15.62 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 2.71 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.05 Other | | 0.1472 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 242 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 : 1197326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197326 -507.73086 -507.73086 -114.39739 495.44724 72.969939 -911.60934 -507.73086 0 1197400 -507.73427 -507.73427 -57.367748 -108.42231 -65.448572 1.7676402 -507.73427 0 1197500 -507.73442 -507.73442 11.331425 1.6552207 -11.817261 44.156315 -507.73442 0 1197600 -507.73444 -507.73444 7.2179565 4.9766203 2.627021 14.050228 -507.73444 0 1197700 -507.73444 -507.73444 1.1336768 1.076411 0.6193189 1.7053004 -507.73444 0 1197800 -507.73444 -507.73444 -0.26487394 0.83959691 -0.83834977 -0.79586896 -507.73444 0 1197900 -507.73444 -507.73444 -1.3181039 -0.81567836 -2.7848543 -0.35377905 -507.73444 0 1198000 -507.73444 -507.73444 -0.68631003 -1.1289575 -0.89529787 -0.034674761 -507.73444 0 1198100 -507.73444 -507.73444 -0.09824631 -0.033053624 -0.10389977 -0.15778554 -507.73444 0 1198200 -507.73444 -507.73444 0.0042545326 -0.017726695 0.0094965502 0.020993743 -507.73444 0 1198300 -507.73444 -507.73444 9.7833618e-06 4.3861336e-05 8.8944147e-06 -2.3405665e-05 -507.73444 0 1198400 -507.73444 -507.73444 6.1855266e-07 -4.6985902e-07 -1.9181251e-07 2.5173295e-06 -507.73444 0 1198500 -507.73444 -507.73444 6.6550482e-10 -4.4876891e-09 1.8515216e-09 4.6326819e-09 -507.73444 0 1198545 -507.73444 -507.73444 -9.0584201e-09 -1.1783943e-08 -5.1778144e-09 -1.0213503e-08 -507.73444 0 Loop time of 2.02021 on 1 procs for 1219 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 = -507.730857084 -507.734444279 -507.734444279 Force two-norm initial, final = 0.856183 1.31813e-11 Force max component initial, final = 0.72014 9.30477e-12 Final line search alpha, max atom move = 1 9.30477e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 71.53 Neigh | 0.34738 | 0.34738 | 0.34738 | 0.0 | 17.20 Comm | 0.0597 | 0.0597 | 0.0597 | 0.0 | 2.96 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.06 Other | | 0.1665 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 363 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198545 -507.85061 -507.85061 -43.835807 510.77969 113.54737 -755.83449 -507.85061 0 1198600 -507.85277 -507.85277 40.168874 -82.408767 92.807834 110.10755 -507.85277 0 1198700 -507.85287 -507.85287 -1.1802728 1.2157276 1.6996161 -6.4561619 -507.85287 0 1198800 -507.85287 -507.85287 -1.0320567 0.063844112 0.16122624 -3.3212404 -507.85287 0 1198900 -507.85287 -507.85287 -0.72544096 -0.79480381 -0.78503799 -0.59648107 -507.85287 0 1199000 -507.85287 -507.85287 0.00049427251 0.0033360858 0.0059276661 -0.0077809344 -507.85287 0 1199100 -507.85287 -507.85287 -0.00010752862 0.0014039275 -0.0023429798 0.0006164665 -507.85287 0 1199200 -507.85287 -507.85287 -5.1757451e-06 -9.7583248e-06 5.4916684e-05 -6.0685594e-05 -507.85287 0 1199300 -507.85287 -507.85287 1.1373648e-06 1.3559311e-06 1.2946537e-06 7.6150959e-07 -507.85287 0 1199400 -507.85287 -507.85287 -9.9851087e-10 7.6641087e-10 5.3335844e-09 -9.0955279e-09 -507.85287 0 1199500 -507.85287 -507.85287 9.1002509e-09 -3.7321948e-10 1.3056706e-08 1.4617266e-08 -507.85287 0 1199599 -507.85287 -507.85287 -4.8533034e-10 -7.4083534e-10 2.6838774e-10 -9.835434e-10 -507.85287 0 Loop time of 1.44066 on 1 procs for 1054 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 = -507.850605943 -507.852870724 -507.852870724 Force two-norm initial, final = 0.751874 1.76863e-12 Force max component initial, final = 0.596935 7.76913e-13 Final line search alpha, max atom move = 1 7.76913e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 80.65 Neigh | 0.057896 | 0.057896 | 0.057896 | 0.0 | 4.02 Comm | 0.051279 | 0.051279 | 0.051279 | 0.0 | 3.56 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1683 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199599 -507.95891 -507.95891 -52.430681 414.70332 139.47987 -711.47524 -507.95891 0 1199600 -507.95905 -507.95905 62.638565 56.513962 15.142244 116.25949 -507.95905 0 1199700 -507.96083 -507.96083 -24.066578 -9.9311651 -2.1129954 -60.155573 -507.96083 0 1199800 -507.96087 -507.96087 7.4252449 -6.422669 3.8777835 24.82062 -507.96087 0 1199900 -507.96088 -507.96088 1.7777957 1.3652995 1.6743011 2.2937866 -507.96088 0 1200000 -507.96088 -507.96088 0.67280339 -0.72086412 0.63160918 2.1076651 -507.96088 0 1200100 -507.96088 -507.96088 0.0025083185 -0.030812699 0.012443025 0.02589463 -507.96088 0 1200200 -507.96088 -507.96088 0.0022215126 0.001507339 0.0035229448 0.0016342541 -507.96088 0 1200300 -507.96088 -507.96088 2.5435215e-06 -8.7149861e-06 4.7540786e-05 -3.1195235e-05 -507.96088 0 1200400 -507.96088 -507.96088 3.0765756e-10 4.9266169e-09 2.7126593e-09 -6.7163035e-09 -507.96088 0 1200417 -507.96088 -507.96088 -2.8974138e-08 -2.764674e-08 -2.4642618e-08 -3.4633057e-08 -507.96088 0 Loop time of 0.986057 on 1 procs for 818 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 = -507.958914541 -507.960879374 -507.960879374 Force two-norm initial, final = 0.683818 4.03254e-11 Force max component initial, final = 0.561824 2.73531e-11 Final line search alpha, max atom move = 1 2.73531e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7778 | 0.7778 | 0.7778 | 0.0 | 78.88 Neigh | 0.10685 | 0.10685 | 0.10685 | 0.0 | 10.84 Comm | 0.029913 | 0.029913 | 0.029913 | 0.0 | 3.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.07049 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 226 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 : 1200417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200417 -508.05315 -508.05315 -118.91398 239.06774 153.15743 -748.9671 -508.05315 0 1200500 -508.05526 -508.05526 -35.029171 -41.617268 14.538857 -78.009102 -508.05526 0 1200600 -508.0553 -508.0553 -0.5597936 -0.62960534 -0.72348475 -0.3262907 -508.0553 0 1200700 -508.0553 -508.0553 0.1032219 0.043721857 0.041636866 0.22430697 -508.0553 0 1200800 -508.0553 -508.0553 0.058560641 0.021293658 -0.1267276 0.28111587 -508.0553 0 1200900 -508.0553 -508.0553 -0.0036417626 -0.012659242 0.0074183038 -0.0056843496 -508.0553 0 1201000 -508.0553 -508.0553 -4.1906507e-08 2.6969645e-05 -2.2076086e-05 -5.0192789e-06 -508.0553 0 1201100 -508.0553 -508.0553 1.179959e-09 -1.4703928e-07 -2.184755e-07 3.6905466e-07 -508.0553 0 1201200 -508.0553 -508.0553 -4.3008378e-08 -4.7980306e-08 -9.0473069e-08 9.4282413e-09 -508.0553 0 1201285 -508.0553 -508.0553 6.3121928e-09 4.4964824e-09 4.6447653e-11 1.4393648e-08 -508.0553 0 Loop time of 1.58815 on 1 procs for 868 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.05315157 -508.055299894 -508.055299894 Force two-norm initial, final = 0.658727 1.27315e-11 Force max component initial, final = 0.591356 1.13663e-11 Final line search alpha, max atom move = 1 1.13663e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 85.22 Neigh | 0.041872 | 0.041872 | 0.041872 | 0.0 | 2.64 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 2.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.1481 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201285 -508.13294 -508.13294 -202.30935 -8.2645771 156.21351 -754.87698 -508.13294 0 1201300 -508.13479 -508.13479 -80.215186 38.721242 -81.726536 -197.64027 -508.13479 0 1201400 -508.13507 -508.13507 32.591507 28.247314 17.851443 51.675765 -508.13507 0 1201500 -508.13508 -508.13508 -0.68061122 0.045581986 0.13575907 -2.2231747 -508.13508 0 1201600 -508.13508 -508.13508 -0.62072645 -0.17576027 -0.99478936 -0.69162972 -508.13508 0 1201700 -508.13508 -508.13508 0.21250043 0.22117852 -0.43968997 0.85601274 -508.13508 0 1201800 -508.13508 -508.13508 -2.4592127e-05 -0.00011508157 6.4903872e-06 3.4814799e-05 -508.13508 0 1201900 -508.13508 -508.13508 -3.7549643e-08 1.0300346e-06 -1.5555363e-06 4.1285276e-07 -508.13508 0 1202000 -508.13508 -508.13508 -9.4899336e-09 -8.2209691e-09 -9.8733304e-09 -1.0375501e-08 -508.13508 0 1202028 -508.13508 -508.13508 -4.6658878e-09 -1.4299242e-08 2.0835044e-09 -1.781926e-09 -508.13508 0 Loop time of 1.14436 on 1 procs for 743 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 = -508.13294216 -508.135081921 -508.135081921 Force two-norm initial, final = 0.63485 1.17445e-11 Force max component initial, final = 0.595924 1.12856e-11 Final line search alpha, max atom move = 1 1.12856e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89621 | 0.89621 | 0.89621 | 0.0 | 78.32 Neigh | 0.11057 | 0.11057 | 0.11057 | 0.0 | 9.66 Comm | 0.028971 | 0.028971 | 0.028971 | 0.0 | 2.53 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1076 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 136 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 : 1202028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202028 -508.19699 -508.19699 -257.21543 -274.28756 148.577 -645.93572 -508.19699 0 1202100 -508.19844 -508.19844 -58.478644 -47.774127 -121.88202 -5.7797828 -508.19844 0 1202200 -508.1985 -508.1985 13.492877 14.440587 7.128978 18.909067 -508.1985 0 1202300 -508.19851 -508.19851 0.61102224 3.8435725 1.5282779 -3.5387837 -508.19851 0 1202400 -508.19851 -508.19851 -0.05073956 0.040861862 -0.23799014 0.044909593 -508.19851 0 1202500 -508.19851 -508.19851 -0.068590343 -0.099762234 -0.045081228 -0.060927567 -508.19851 0 1202600 -508.19851 -508.19851 -0.0025030506 -0.0038801736 -0.00085056755 -0.0027784106 -508.19851 0 1202700 -508.19851 -508.19851 -1.9855002e-05 -1.9748463e-05 -1.4325569e-05 -2.5490973e-05 -508.19851 0 1202800 -508.19851 -508.19851 -9.7602052e-09 -5.8204742e-09 8.694232e-09 -3.2154373e-08 -508.19851 0 1202900 -508.19851 -508.19851 -2.8871894e-09 -3.11843e-09 -2.4271911e-09 -3.115947e-09 -508.19851 0 Loop time of 2.16972 on 1 procs for 872 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 = -508.196991826 -508.198508201 -508.198508201 Force two-norm initial, final = 0.585981 5.4395e-12 Force max component initial, final = 0.509818 2.46094e-12 Final line search alpha, max atom move = 1 2.46094e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 84.79 Neigh | 0.10225 | 0.10225 | 0.10225 | 0.0 | 4.71 Comm | 0.047251 | 0.047251 | 0.047251 | 0.0 | 2.18 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.05 Other | | 0.1792 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 122 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 : 1202900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202900 -508.2417 -508.2417 -233.53191 -477.8371 169.43134 -392.18997 -508.2417 0 1203000 -508.24227 -508.24227 2.0716642 6.6327091 6.2951054 -6.712822 -508.24227 0 1203100 -508.24227 -508.24227 2.1318311 2.6628538 2.4502651 1.2823745 -508.24227 0 1203200 -508.24227 -508.24227 -0.0087953601 0.076703796 0.05312115 -0.15621103 -508.24227 0 1203300 -508.24227 -508.24227 -0.11623034 -0.12964269 -0.099831832 -0.11921651 -508.24227 0 1203400 -508.24227 -508.24227 -4.4872224e-05 0.00034574413 -0.00032136237 -0.00015899844 -508.24227 0 1203500 -508.24227 -508.24227 -5.9409411e-08 4.1506788e-07 -1.0094444e-06 4.1614824e-07 -508.24227 0 1203600 -508.24227 -508.24227 2.8204556e-07 3.4046359e-07 2.8608135e-07 2.1959175e-07 -508.24227 0 1203658 -508.24227 -508.24227 8.9114735e-09 4.9762149e-08 -1.165215e-08 -1.1375578e-08 -508.24227 0 Loop time of 1.245 on 1 procs for 758 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 = -508.241703327 -508.242269718 -508.242269718 Force two-norm initial, final = 0.51375 4.18401e-11 Force max component initial, final = 0.377062 3.92679e-11 Final line search alpha, max atom move = 1 3.92679e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99474 | 0.99474 | 0.99474 | 0.0 | 79.90 Neigh | 0.11083 | 0.11083 | 0.11083 | 0.0 | 8.90 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 1.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1142 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203658 -508.26268 -508.26268 -123.18968 -563.89956 234.05265 -39.722136 -508.26268 0 1203700 -508.26279 -508.26279 0.11555161 0.083755859 0.44580065 -0.18290168 -508.26279 0 1203800 -508.26279 -508.26279 0.77855514 2.8207088 -2.0115531 1.5265097 -508.26279 0 1203900 -508.26279 -508.26279 -0.18661376 -2.3892894 1.5237925 0.3056556 -508.26279 0 1204000 -508.26279 -508.26279 0.036116459 -1.1092355 -1.0788841 2.2964689 -508.26279 0 1204100 -508.26279 -508.26279 0.071312321 0.075699152 0.32860972 -0.19037191 -508.26279 0 1204200 -508.26279 -508.26279 0.36652483 0.33518925 0.55387725 0.21050801 -508.26279 0 1204300 -508.26279 -508.26279 0.062512847 0.084958528 0.059244493 0.04333552 -508.26279 0 1204400 -508.26279 -508.26279 0.007500464 0.031918547 0.03781203 -0.047229185 -508.26279 0 1204500 -508.26279 -508.26279 8.7964205e-07 3.3273867e-05 2.0318631e-05 -5.0953571e-05 -508.26279 0 1204588 -508.26279 -508.26279 5.0989617e-08 7.639516e-08 2.3785818e-07 -1.6128449e-07 -508.26279 0 Loop time of 1.13289 on 1 procs for 930 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 = -508.262682578 -508.262790236 -508.262790236 Force two-norm initial, final = 0.483351 2.40378e-10 Force max component initial, final = 0.444901 1.8762e-10 Final line search alpha, max atom move = 1 1.8762e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9979 | 0.9979 | 0.9979 | 0.0 | 88.08 Neigh | 0.022152 | 0.022152 | 0.022152 | 0.0 | 1.96 Comm | 0.030091 | 0.030091 | 0.030091 | 0.0 | 2.66 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.08 Other | | 0.08167 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 1204588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204588 -508.2582 -508.2582 -7.773446 -562.62407 291.1045 248.19923 -508.2582 0 1204600 -508.25848 -508.25848 34.072266 45.636063 16.470702 40.110034 -508.25848 0 1204700 -508.25851 -508.25851 0.27480562 -5.1158777 3.6906252 2.2496694 -508.25851 0 1204800 -508.25851 -508.25851 -0.064623205 0.73727808 -0.34722275 -0.58392495 -508.25851 0 1204900 -508.25851 -508.25851 0.030581344 -0.84600785 0.53372923 0.40402265 -508.25851 0 1205000 -508.25851 -508.25851 0.010589049 -0.00034276913 0.018616887 0.013493029 -508.25851 0 1205100 -508.25851 -508.25851 0.00050203408 0.00027713938 0.00075086945 0.00047809339 -508.25851 0 1205200 -508.25851 -508.25851 1.7476208e-06 1.3919821e-06 2.5980251e-06 1.2528551e-06 -508.25851 0 1205252 -508.25851 -508.25851 1.4258855e-09 -1.3055382e-10 1.4106415e-08 -9.6982044e-09 -508.25851 0 Loop time of 1.04249 on 1 procs for 664 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.258204239 -508.258511353 -508.258511353 Force two-norm initial, final = 0.540967 2.59174e-11 Force max component initial, final = 0.443864 1.11269e-11 Final line search alpha, max atom move = 1 1.11269e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9438 | 0.9438 | 0.9438 | 0.0 | 90.53 Neigh | 0.019226 | 0.019226 | 0.019226 | 0.0 | 1.84 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 1.96 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Other | | 0.05821 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205252 -508.22877 -508.22877 46.051702 -556.69224 315.57821 379.26913 -508.22877 0 1205300 -508.22926 -508.22926 -20.257614 -53.288312 -21.46698 13.982449 -508.22926 0 1205400 -508.22927 -508.22927 0.3090033 0.42041528 -0.058007268 0.56460187 -508.22927 0 1205500 -508.22927 -508.22927 -0.0098685806 -0.0077528957 0.12184411 -0.14369695 -508.22927 0 1205600 -508.22927 -508.22927 0.0017201912 -0.0009770296 0.0031622026 0.0029754006 -508.22927 0 1205700 -508.22927 -508.22927 1.664401e-06 1.7276656e-06 1.8315047e-06 1.4340328e-06 -508.22927 0 1205800 -508.22927 -508.22927 3.4706031e-08 -6.7128697e-09 2.7517061e-08 8.3313902e-08 -508.22927 0 1205888 -508.22927 -508.22927 -4.9717525e-09 -1.4363804e-08 4.0424989e-09 -4.5939528e-09 -508.22927 0 Loop time of 1.43237 on 1 procs for 636 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.228771523 -508.229271987 -508.229271987 Force two-norm initial, final = 0.594039 1.38597e-11 Force max component initial, final = 0.439186 1.13354e-11 Final line search alpha, max atom move = 1 1.13354e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 84.99 Neigh | 0.016777 | 0.016777 | 0.016777 | 0.0 | 1.17 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 2.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.1617 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1205888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205888 -508.17494 -508.17494 54.169254 -558.30581 314.43701 406.37657 -508.17494 0 1205900 -508.17539 -508.17539 20.532302 29.292323 21.208048 11.096535 -508.17539 0 1206000 -508.17546 -508.17546 4.6549981 0.76783232 11.355198 1.841964 -508.17546 0 1206100 -508.17546 -508.17546 1.4942953 1.4665876 -0.6337136 3.6500118 -508.17546 0 1206200 -508.17546 -508.17546 0.066037456 0.16344118 0.87004582 -0.83537462 -508.17546 0 1206300 -508.17546 -508.17546 0.0040867612 0.0036746622 0.0043596201 0.0042260015 -508.17546 0 1206400 -508.17546 -508.17546 0.00011019899 -9.7054002e-05 -0.00032841911 0.00075607009 -508.17546 0 1206500 -508.17546 -508.17546 8.177983e-06 2.6463589e-06 5.0191421e-06 1.6868448e-05 -508.17546 0 1206600 -508.17546 -508.17546 6.8585367e-08 -6.4895075e-07 -1.0631428e-06 1.9178496e-06 -508.17546 0 1206700 -508.17546 -508.17546 3.5389422e-09 2.8385289e-09 3.4402695e-09 4.3380283e-09 -508.17546 0 1206779 -508.17546 -508.17546 -4.4514615e-09 -7.5748909e-09 8.201948e-10 -6.5996885e-09 -508.17546 0 Loop time of 1.14947 on 1 procs for 891 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 = -508.174944393 -508.175459901 -508.175459901 Force two-norm initial, final = 0.605953 8.50775e-12 Force max component initial, final = 0.440473 5.97803e-12 Final line search alpha, max atom move = 1 5.97803e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97489 | 0.97489 | 0.97489 | 0.0 | 84.81 Neigh | 0.047558 | 0.047558 | 0.047558 | 0.0 | 4.14 Comm | 0.042515 | 0.042515 | 0.042515 | 0.0 | 3.70 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.08 Other | | 0.08335 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206779 -508.09991 -508.09991 90.609643 -498.01629 301.94314 467.90208 -508.09991 0 1206800 -508.10053 -508.10053 -5.2117281 -2.2688084 -2.6302143 -10.736162 -508.10053 0 1206900 -508.10058 -508.10058 -2.9093948 -1.7712163 -1.8348951 -5.1220729 -508.10058 0 1207000 -508.10058 -508.10058 -0.2875292 0.86820677 -1.8859056 0.15511122 -508.10058 0 1207100 -508.10058 -508.10058 0.026408344 0.052928324 -0.0034698669 0.029766576 -508.10058 0 1207200 -508.10058 -508.10058 4.4362166e-06 9.4910242e-05 0.00011887717 -0.00020047876 -508.10058 0 1207300 -508.10058 -508.10058 -1.5938017e-06 -1.5469697e-06 -2.0578277e-06 -1.1766076e-06 -508.10058 0 1207400 -508.10058 -508.10058 2.4529612e-09 5.7363277e-09 8.5304871e-09 -6.9079311e-09 -508.10058 0 1207500 -508.10058 -508.10058 8.3200172e-09 2.1200057e-08 1.1600577e-08 -7.8405823e-09 -508.10058 0 1207515 -508.10058 -508.10058 -4.8272499e-10 -1.02984e-09 -4.0072874e-10 -1.7606235e-11 -508.10058 0 Loop time of 0.941525 on 1 procs for 736 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 = -508.099913436 -508.100576766 -508.100576766 Force two-norm initial, final = 0.599599 2.6386e-12 Force max component initial, final = 0.392921 8.12763e-13 Final line search alpha, max atom move = 1 8.12763e-13 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83977 | 0.83977 | 0.83977 | 0.0 | 89.19 Neigh | 0.012577 | 0.012577 | 0.012577 | 0.0 | 1.34 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.30 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.06657 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207515 -508.01384 -508.01384 216.53064 -292.93455 286.99391 655.53255 -508.01384 0 1207600 -508.01522 -508.01522 -0.94061499 1.6775555 -1.0773437 -3.4220568 -508.01522 0 1207700 -508.01522 -508.01522 0.52253673 0.069978058 2.097023 -0.59939087 -508.01522 0 1207800 -508.01522 -508.01522 -0.95759772 -1.161564 -0.96163684 -0.74959234 -508.01522 0 1207900 -508.01522 -508.01522 0.32754585 0.15293069 0.46366067 0.36604618 -508.01522 0 1208000 -508.01522 -508.01522 0.0062054251 0.0063738527 -0.011522387 0.023764809 -508.01522 0 1208100 -508.01522 -508.01522 0.0093126393 0.0045039119 0.019572844 0.0038611625 -508.01522 0 1208200 -508.01522 -508.01522 0.0024444588 0.0083897473 -0.0064481371 0.005391766 -508.01522 0 1208300 -508.01522 -508.01522 4.5252984e-07 -1.4367429e-06 -1.345754e-06 4.1400864e-06 -508.01522 0 1208400 -508.01522 -508.01522 -3.3258791e-07 -9.7976253e-08 -4.8024598e-07 -4.195415e-07 -508.01522 0 1208440 -508.01522 -508.01522 -2.6202119e-08 -4.9830265e-08 -9.1583065e-09 -1.9617784e-08 -508.01522 0 Loop time of 1.12771 on 1 procs for 925 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 = -508.013839445 -508.015223366 -508.015223366 Force two-norm initial, final = 0.631521 4.32421e-11 Force max component initial, final = 0.517228 3.9329e-11 Final line search alpha, max atom move = 1 3.9329e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96181 | 0.96181 | 0.96181 | 0.0 | 85.29 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 1.61 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 2.42 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.08 Other | | 0.1193 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208440 -507.93295 -507.93295 314.94005 -81.959377 253.19462 773.58492 -507.93295 0 1208500 -507.93492 -507.93492 18.328745 38.832354 -0.0032786414 16.15716 -507.93492 0 1208600 -507.93495 -507.93495 -13.487477 -11.503311 -12.05757 -16.901549 -507.93495 0 1208700 -507.93495 -507.93495 -2.8309631 -2.0041724 -4.5110295 -1.9776873 -507.93495 0 1208800 -507.93495 -507.93495 -0.015978299 -0.075732142 0.057476673 -0.029679429 -507.93495 0 1208900 -507.93495 -507.93495 -4.1348012e-06 -0.00017153471 -4.2921639e-05 0.00020205194 -507.93495 0 1209000 -507.93495 -507.93495 -2.8540021e-07 -3.0397403e-07 -2.5315278e-07 -2.9907382e-07 -507.93495 0 1209093 -507.93495 -507.93495 -1.9054821e-09 -2.9279067e-09 -1.3040349e-09 -1.4845047e-09 -507.93495 0 Loop time of 1.56737 on 1 procs for 653 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 = -507.932954074 -507.934953851 -507.934953851 Force two-norm initial, final = 0.674437 3.97251e-12 Force max component initial, final = 0.610469 2.31118e-12 Final line search alpha, max atom move = 1 2.31118e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 86.96 Neigh | 0.058356 | 0.058356 | 0.058356 | 0.0 | 3.72 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 3.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.09385 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 78 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 : 1209093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209093 -507.86692 -507.86692 275.753 -20.208985 199.1903 648.27767 -507.86692 0 1209100 -507.86793 -507.86793 -10.692379 90.022224 -306.08718 183.98782 -507.86793 0 1209200 -507.86834 -507.86834 -0.94246642 -4.0297186 -2.1143204 3.3166397 -507.86834 0 1209300 -507.86834 -507.86834 -0.36669479 -3.0603514 0.42432119 1.5359458 -507.86834 0 1209400 -507.86834 -507.86834 0.19721543 0.30970383 0.24323015 0.038712323 -507.86834 0 1209500 -507.86834 -507.86834 -0.0018885486 0.0023144445 0.071785665 -0.079765756 -507.86834 0 1209600 -507.86834 -507.86834 -0.00013372633 -8.8560112e-05 -0.00018629413 -0.00012632475 -507.86834 0 1209700 -507.86834 -507.86834 3.4423532e-07 4.9569121e-07 -3.8541126e-07 9.2242602e-07 -507.86834 0 1209786 -507.86834 -507.86834 1.9180348e-09 8.2480211e-09 1.9840594e-09 -4.4779761e-09 -507.86834 0 Loop time of 1.53744 on 1 procs for 693 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.866919733 -507.868338073 -507.868338073 Force two-norm initial, final = 0.559212 9.91416e-12 Force max component initial, final = 0.511705 6.51189e-12 Final line search alpha, max atom move = 1 6.51189e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 82.52 Neigh | 0.084695 | 0.084695 | 0.084695 | 0.0 | 5.51 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 1.54 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.01695 | 0.01695 | 0.01695 | 0.0 | 1.10 Other | | 0.1432 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209786 -507.81807 -507.81807 212.54073 30.172109 140.60292 466.84717 -507.81807 0 1209800 -507.81867 -507.81867 -76.455499 -14.174949 16.715522 -231.90707 -507.81867 0 1209900 -507.81879 -507.81879 2.9834267 5.0669205 3.1461805 0.73717927 -507.81879 0 1210000 -507.81879 -507.81879 -1.2275572 -1.534967 -1.2852872 -0.86241724 -507.81879 0 1210100 -507.81879 -507.81879 0.30924326 0.080539599 0.20973882 0.63745137 -507.81879 0 1210200 -507.81879 -507.81879 0.0011361431 -0.0075756378 0.0028171188 0.0081669483 -507.81879 0 1210300 -507.81879 -507.81879 -4.5596327e-05 0.00012989404 6.6154836e-05 -0.00033283786 -507.81879 0 1210400 -507.81879 -507.81879 -1.2937476e-07 -1.3962978e-07 -6.1924688e-07 3.7075239e-07 -507.81879 0 1210500 -507.81879 -507.81879 2.8514209e-09 8.0171576e-09 -1.0524395e-10 6.4234901e-10 -507.81879 0 1210530 -507.81879 -507.81879 1.0162286e-09 -2.6139963e-10 2.3208413e-09 9.892441e-10 -507.81879 0 Loop time of 1.24102 on 1 procs for 744 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.818067379 -507.818794466 -507.818794466 Force two-norm initial, final = 0.401453 2.66369e-12 Force max component initial, final = 0.368578 1.83262e-12 Final line search alpha, max atom move = 1 1.83262e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 84.37 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 2.05 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 1.95 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1433 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210530 -507.78742 -507.78742 100.45912 -6.1452297 64.564355 242.95824 -507.78742 0 1210600 -507.78759 -507.78759 -11.033958 5.0777912 -30.979682 -7.1999839 -507.78759 0 1210700 -507.7876 -507.7876 2.0798949 5.6537341 -0.18572731 0.77167795 -507.7876 0 1210800 -507.7876 -507.7876 0.10296875 0.14859741 1.907004 -1.7466952 -507.7876 0 1210900 -507.7876 -507.7876 0.0080160191 -0.16717441 0.29404218 -0.10281971 -507.7876 0 1211000 -507.7876 -507.7876 -0.15627419 -0.0095760889 -0.15011509 -0.30913139 -507.7876 0 1211100 -507.7876 -507.7876 -0.028165942 -0.018837139 -0.030808357 -0.034852329 -507.7876 0 1211200 -507.7876 -507.7876 0.00026677757 0.00077971008 0.0019206361 -0.0019000135 -507.7876 0 1211300 -507.7876 -507.7876 -4.656941e-08 8.4612178e-07 -1.1663825e-06 1.8055245e-07 -507.7876 0 1211400 -507.7876 -507.7876 -4.4039585e-09 -5.6653526e-09 -1.8294105e-09 -5.7171126e-09 -507.7876 0 1211458 -507.7876 -507.7876 -3.8559012e-09 -2.968469e-09 -8.6600133e-09 6.0778844e-11 -507.7876 0 Loop time of 1.61159 on 1 procs for 928 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 = -507.787416681 -507.787601481 -507.787601481 Force two-norm initial, final = 0.205414 8.26116e-12 Force max component initial, final = 0.191851 6.83891e-12 Final line search alpha, max atom move = 1 6.83891e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 83.75 Neigh | 0.028124 | 0.028124 | 0.028124 | 0.0 | 1.75 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 3.50 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.1762 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211458 -507.77476 -507.77476 -16.17091 -41.320109 -20.524817 13.332197 -507.77476 0 1211500 -507.77478 -507.77478 -1.0054309 -3.6357267 -2.1038797 2.7233135 -507.77478 0 1211600 -507.77478 -507.77478 2.0222218 1.5355963 0.20987003 4.321199 -507.77478 0 1211700 -507.77478 -507.77478 0.50434545 0.79679679 -0.40992623 1.1261658 -507.77478 0 1211800 -507.77478 -507.77478 -0.35752258 0.0004500512 -0.67599686 -0.39702092 -507.77478 0 1211900 -507.77478 -507.77478 0.0095916354 0.026385826 -0.017156806 0.019545887 -507.77478 0 1212000 -507.77478 -507.77478 -0.012919899 -0.0064681068 -0.018821422 -0.013470167 -507.77478 0 1212100 -507.77478 -507.77478 0.00085554797 0.0051812811 0.00038557707 -0.0030002142 -507.77478 0 1212200 -507.77478 -507.77478 -1.1975487e-06 9.2313161e-06 8.5226384e-06 -2.1346601e-05 -507.77478 0 1212300 -507.77478 -507.77478 -4.5663112e-09 -2.0936976e-08 3.5614702e-09 3.6765723e-09 -507.77478 0 1212400 -507.77478 -507.77478 -3.8817961e-09 -3.8643066e-09 -5.140314e-09 -2.6407678e-09 -507.77478 0 1212410 -507.77478 -507.77478 1.8037539e-08 2.6750666e-08 1.663656e-08 1.0725389e-08 -507.77478 0 Loop time of 1.21209 on 1 procs for 952 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 = -507.774756104 -507.774778318 -507.774778318 Force two-norm initial, final = 0.0436046 2.65984e-11 Force max component initial, final = 0.0326312 2.11256e-11 Final line search alpha, max atom move = 1 2.11256e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 86.09 Neigh | 0.0046053 | 0.0046053 | 0.0046053 | 0.0 | 0.38 Comm | 0.037248 | 0.037248 | 0.037248 | 0.0 | 3.07 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.08 Other | | 0.1255 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212410 -507.78108 -507.78108 -129.97168 -76.334605 -104.13534 -209.44508 -507.78108 0 1212500 -507.78137 -507.78137 0.36962847 -4.4465359 2.6427253 2.912696 -507.78137 0 1212600 -507.78137 -507.78137 -0.21453334 -0.22385513 -0.22545776 -0.19428712 -507.78137 0 1212700 -507.78137 -507.78137 -0.059285038 -0.0059867649 -0.030943757 -0.14092459 -507.78137 0 1212800 -507.78137 -507.78137 -0.00091734514 -0.0050831016 -0.0063815989 0.0087126651 -507.78137 0 1212900 -507.78137 -507.78137 -2.0371489e-06 9.3218875e-07 1.3985267e-06 -8.4421621e-06 -507.78137 0 1213000 -507.78137 -507.78137 -2.9947544e-08 -2.291147e-08 -2.0304328e-08 -4.6626835e-08 -507.78137 0 1213100 -507.78137 -507.78137 1.1318857e-08 -3.6964094e-09 -1.242091e-08 5.007389e-08 -507.78137 0 1213124 -507.78137 -507.78137 2.9955157e-08 7.8299762e-09 2.8576043e-08 5.3459453e-08 -507.78137 0 Loop time of 0.894459 on 1 procs for 714 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 = -507.781081723 -507.781372447 -507.781372447 Force two-norm initial, final = 0.208438 4.83523e-11 Force max component initial, final = 0.1654 4.22152e-11 Final line search alpha, max atom move = 1 4.22152e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79617 | 0.79617 | 0.79617 | 0.0 | 89.01 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 1.25 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 2.40 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.08 Other | | 0.06478 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213124 -507.80756 -507.80756 -200.66519 -33.875373 -174.18346 -393.93672 -507.80756 0 1213200 -507.80841 -507.80841 4.555813 6.8381299 2.9551426 3.8741664 -507.80841 0 1213300 -507.80842 -507.80842 -0.21856684 -1.7605712 1.1987056 -0.093834855 -507.80842 0 1213400 -507.80842 -507.80842 -0.7665673 -0.021129212 -1.5907753 -0.68779739 -507.80842 0 1213500 -507.80842 -507.80842 -0.0085159333 0.040604607 0.0030482796 -0.069200686 -507.80842 0 1213600 -507.80842 -507.80842 -0.001306408 -0.0015698699 -0.0022913944 -5.7959888e-05 -507.80842 0 1213700 -507.80842 -507.80842 -8.6622908e-06 -2.5941405e-05 5.0988646e-06 -5.1443316e-06 -507.80842 0 1213800 -507.80842 -507.80842 1.8353202e-07 1.3995608e-07 1.758263e-07 2.3481369e-07 -507.80842 0 1213900 -507.80842 -507.80842 3.7664897e-08 2.7855127e-08 4.0241201e-08 4.4898364e-08 -507.80842 0 1213906 -507.80842 -507.80842 -8.7985232e-09 -2.6061398e-08 -9.9666686e-09 9.6324968e-09 -507.80842 0 Loop time of 0.921223 on 1 procs for 782 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 = -507.807558143 -507.808424512 -507.808424512 Force two-norm initial, final = 0.363947 2.36048e-11 Force max component initial, final = 0.311057 2.05748e-11 Final line search alpha, max atom move = 1 2.05748e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 83.37 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.40 Comm | 0.038816 | 0.038816 | 0.038816 | 0.0 | 4.21 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.09125 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213906 -507.85336 -507.85336 -237.40709 62.409641 -237.17975 -537.45116 -507.85336 0 1214000 -507.85488 -507.85488 -20.920039 -20.317557 -32.323375 -10.119185 -507.85488 0 1214100 -507.85491 -507.85491 -0.21502719 1.0685361 -0.022989798 -1.6906279 -507.85491 0 1214200 -507.85491 -507.85491 -0.5338602 -0.40392981 0.27961879 -1.4772696 -507.85491 0 1214300 -507.85491 -507.85491 0.038662808 0.23623919 -0.15670329 0.036452522 -507.85491 0 1214400 -507.85491 -507.85491 0.018589973 0.027214523 0.028307928 0.00024746716 -507.85491 0 1214500 -507.85491 -507.85491 0.0025314175 0.0012293284 0.0039584456 0.0024064787 -507.85491 0 1214600 -507.85491 -507.85491 0.00025544027 0.00019016635 0.00072236601 -0.00014621154 -507.85491 0 1214700 -507.85491 -507.85491 5.811097e-08 -1.0133502e-07 1.0938922e-07 1.6627871e-07 -507.85491 0 1214800 -507.85491 -507.85491 -3.496328e-09 -3.3451109e-09 -5.6707827e-09 -1.4730905e-09 -507.85491 0 1214900 -507.85491 -507.85491 -1.6333127e-09 -1.9992749e-09 -8.9827694e-10 -2.0023862e-09 -507.85491 0 1214906 -507.85491 -507.85491 -9.2718493e-09 2.6167604e-09 -1.7915193e-08 -1.2517115e-08 -507.85491 0 Loop time of 1.98063 on 1 procs for 1000 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 = -507.853357358 -507.854907496 -507.854907496 Force two-norm initial, final = 0.495804 1.79163e-11 Force max component initial, final = 0.424293 1.41405e-11 Final line search alpha, max atom move = 1 1.41405e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6997 | 1.6997 | 1.6997 | 0.0 | 85.81 Neigh | 0.04406 | 0.04406 | 0.04406 | 0.0 | 2.22 Comm | 0.062556 | 0.062556 | 0.062556 | 0.0 | 3.16 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.06 Other | | 0.1729 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214906 -507.91519 -507.91519 -216.75813 211.06232 -293.73392 -567.60279 -507.91519 0 1215000 -507.91683 -507.91683 -6.0444812 -0.86778856 -5.0804083 -12.185247 -507.91683 0 1215100 -507.91684 -507.91684 0.44956637 4.3416932 0.32658546 -3.3195796 -507.91684 0 1215200 -507.91684 -507.91684 0.15646061 0.2104897 0.08220775 0.17668438 -507.91684 0 1215300 -507.91684 -507.91684 -0.00034828926 -0.00037720437 -0.00035167471 -0.00031598871 -507.91684 0 1215396 -507.91684 -507.91684 -6.9418468e-09 1.0848885e-07 -2.7248344e-08 -1.0206604e-07 -507.91684 0 Loop time of 1.17233 on 1 procs for 490 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 = -507.915192965 -507.916841367 -507.916841367 Force two-norm initial, final = 0.560307 1.47094e-10 Force max component initial, final = 0.447987 8.55986e-11 Final line search alpha, max atom move = 1 8.55986e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98366 | 0.98366 | 0.98366 | 0.0 | 83.91 Neigh | 0.062711 | 0.062711 | 0.062711 | 0.0 | 5.35 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 1.45 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.1083 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215396 -507.98092 -507.98092 -53.142484 512.97815 -318.20297 -354.20263 -507.98092 0 1215400 -507.98126 -507.98126 561.95087 530.27491 572.34964 583.22808 -507.98126 0 1215500 -507.98165 -507.98165 5.4469183 7.6475654 3.4687805 5.2244089 -507.98165 0 1215600 -507.98165 -507.98165 0.73578923 0.31325044 0.42803206 1.4660852 -507.98165 0 1215700 -507.98165 -507.98165 -0.15239912 -0.072619672 0.25551105 -0.64008875 -507.98165 0 1215800 -507.98165 -507.98165 0.036856313 0.065766331 0.093536469 -0.048733861 -507.98165 0 1215900 -507.98165 -507.98165 7.1282877e-05 -0.00013179227 -0.0001739038 0.0005195447 -507.98165 0 1216000 -507.98165 -507.98165 -3.2521722e-06 -2.1612254e-06 -4.2814789e-06 -3.3138123e-06 -507.98165 0 1216100 -507.98165 -507.98165 3.7251686e-09 -2.6722455e-09 2.5004481e-08 -1.1156729e-08 -507.98165 0 1216148 -507.98165 -507.98165 -1.0304152e-09 -2.4543002e-11 1.9564241e-10 -3.2623451e-09 -507.98165 0 Loop time of 1.96913 on 1 procs for 752 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 = -507.980920232 -507.981652133 -507.981652133 Force two-norm initial, final = 0.565064 3.1138e-12 Force max component initial, final = 0.404788 2.57449e-12 Final line search alpha, max atom move = 1 2.57449e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 78.72 Neigh | 0.10378 | 0.10378 | 0.10378 | 0.0 | 5.27 Comm | 0.093192 | 0.093192 | 0.093192 | 0.0 | 4.73 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.221 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216148 -508.03563 -508.03563 28.873019 660.9266 -324.98272 -249.32483 -508.03563 0 1216200 -508.03605 -508.03605 0.66292373 13.521535 -14.382959 2.8501951 -508.03605 0 1216300 -508.03606 -508.03606 -0.13115944 0.046925932 -0.47663304 0.036228789 -508.03606 0 1216400 -508.03606 -508.03606 -0.46587417 0.25938633 -0.85755426 -0.79945457 -508.03606 0 1216500 -508.03606 -508.03606 -0.032114804 0.13323243 0.03310594 -0.26268278 -508.03606 0 1216600 -508.03606 -508.03606 0.00066532484 0.011644186 0.00040107988 -0.010049291 -508.03606 0 1216700 -508.03606 -508.03606 -1.2741383e-06 -5.0692641e-05 2.977478e-05 1.7095446e-05 -508.03606 0 1216800 -508.03606 -508.03606 -1.0792436e-08 -7.7253509e-09 -1.5236005e-08 -9.4159536e-09 -508.03606 0 1216870 -508.03606 -508.03606 -6.2813352e-09 -1.9458746e-08 1.2442656e-08 -1.1827916e-08 -508.03606 0 Loop time of 1.11374 on 1 procs for 722 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035634219 -508.036058637 -508.036058637 Force two-norm initial, final = 0.61882 2.06743e-11 Force max component initial, final = 0.521493 1.53486e-11 Final line search alpha, max atom move = 1 1.53486e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94306 | 0.94306 | 0.94306 | 0.0 | 84.68 Neigh | 0.04211 | 0.04211 | 0.04211 | 0.0 | 3.78 Comm | 0.036764 | 0.036764 | 0.036764 | 0.0 | 3.30 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.09086 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 38 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 : 1216870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216870 -508.07364 -508.07364 23.958701 657.11991 -319.03833 -266.20547 -508.07364 0 1216900 -508.07406 -508.07406 -0.22166364 -2.0755782 -4.471968 5.8825553 -508.07406 0 1217000 -508.07408 -508.07408 1.3990293 1.9012867 0.44288161 1.8529195 -508.07408 0 1217100 -508.07408 -508.07408 0.027059846 0.59973979 0.0107479 -0.52930816 -508.07408 0 1217200 -508.07408 -508.07408 0.01945799 0.013184714 0.033166061 0.012023195 -508.07408 0 1217300 -508.07408 -508.07408 -1.4558229e-05 -7.4431806e-06 -9.2581137e-06 -2.6973392e-05 -508.07408 0 1217400 -508.07408 -508.07408 -5.9182619e-08 -1.465518e-07 -1.7844089e-08 -1.3151968e-08 -508.07408 0 1217402 -508.07408 -508.07408 -1.5172427e-08 -9.9273776e-09 -1.3936722e-08 -2.1653181e-08 -508.07408 0 Loop time of 0.900375 on 1 procs for 532 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.073637901 -508.074076752 -508.074076752 Force two-norm initial, final = 0.618094 2.58931e-11 Force max component initial, final = 0.51848 1.70867e-11 Final line search alpha, max atom move = 1 1.70867e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76722 | 0.76722 | 0.76722 | 0.0 | 85.21 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.14 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 1.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.1066 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217402 -508.09387 -508.09387 20.496543 607.98497 -294.05285 -252.44249 -508.09387 0 1217500 -508.09426 -508.09426 0.38572809 3.4761896 5.9514318 -8.2704371 -508.09426 0 1217600 -508.09426 -508.09426 -1.738188 -3.5392809 -4.0417252 2.3664422 -508.09426 0 1217700 -508.09426 -508.09426 1.3798429 2.5912298 1.9845026 -0.43620363 -508.09426 0 1217800 -508.09426 -508.09426 -0.3881274 -0.31995296 -0.55675287 -0.28767638 -508.09426 0 1217900 -508.09426 -508.09426 -0.00019492606 6.779849e-05 -0.00057850638 -7.4070291e-05 -508.09426 0 1218000 -508.09426 -508.09426 -2.0073162e-06 -5.6328486e-06 9.1247165e-07 -1.3015716e-06 -508.09426 0 1218100 -508.09426 -508.09426 -1.0872124e-08 1.0592932e-08 -2.8628701e-08 -1.4580602e-08 -508.09426 0 1218200 -508.09426 -508.09426 1.0704406e-09 -3.1755841e-09 4.9447881e-09 1.4421179e-09 -508.09426 0 1218243 -508.09426 -508.09426 -2.1818546e-10 -2.6265379e-10 -1.2102473e-09 8.1834466e-10 -508.09426 0 Loop time of 1.16562 on 1 procs for 841 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 = -508.093868879 -508.094264145 -508.094264145 Force two-norm initial, final = 0.57288 1.89601e-12 Force max component initial, final = 0.479696 9.55017e-13 Final line search alpha, max atom move = 1 9.55017e-13 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 87.94 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 2.05 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 2.12 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.07 Other | | 0.09097 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218243 -508.0961 -508.0961 62.324058 555.35446 -248.55954 -119.82275 -508.0961 0 1218300 -508.09624 -508.09624 -10.792509 -18.228871 -4.7709347 -9.3777231 -508.09624 0 1218400 -508.09625 -508.09625 3.6856994 1.0674635 5.7367678 4.2528667 -508.09625 0 1218500 -508.09625 -508.09625 3.160689 1.2901576 5.1462315 3.0456778 -508.09625 0 1218600 -508.09625 -508.09625 0.86158184 -0.65301875 2.5494011 0.68836313 -508.09625 0 1218700 -508.09625 -508.09625 -0.0025637623 -0.025878586 0.02498659 -0.0067992908 -508.09625 0 1218800 -508.09625 -508.09625 8.6921722e-05 0.00038823068 0.00033359388 -0.0004610594 -508.09625 0 1218900 -508.09625 -508.09625 -3.8757852e-07 1.1771429e-06 -1.8013374e-06 -5.3854098e-07 -508.09625 0 1219000 -508.09625 -508.09625 -8.4901966e-08 8.071328e-08 4.3889799e-08 -3.7930898e-07 -508.09625 0 1219078 -508.09625 -508.09625 -1.8795137e-09 -1.454254e-09 -1.0650437e-09 -3.1192435e-09 -508.09625 0 Loop time of 1.66414 on 1 procs for 835 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 = -508.09609703 -508.096248658 -508.096248658 Force two-norm initial, final = 0.49033 8.1905e-12 Force max component initial, final = 0.438154 2.46119e-12 Final line search alpha, max atom move = 1 2.46119e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 86.53 Neigh | 0.018408 | 0.018408 | 0.018408 | 0.0 | 1.11 Comm | 0.074649 | 0.074649 | 0.074649 | 0.0 | 4.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.06 Other | | 0.13 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219078 -508.0797 -508.0797 129.74227 460.62377 -188.8362 117.43923 -508.0797 0 1219100 -508.07986 -508.07986 2.9927405 0.77296846 4.1509088 4.0543443 -508.07986 0 1219200 -508.07987 -508.07987 7.8257694 8.7577048 12.687246 2.0323576 -508.07987 0 1219300 -508.07987 -508.07987 0.19536237 0.22678052 0.26655452 0.092752073 -508.07987 0 1219400 -508.07987 -508.07987 0.011093908 0.045607651 0.018328188 -0.030654115 -508.07987 0 1219500 -508.07987 -508.07987 8.5305228e-07 0.00031670114 0.00036974881 -0.00068389079 -508.07987 0 1219600 -508.07987 -508.07987 -4.6678697e-09 -9.8072605e-10 -1.0238744e-08 -2.7841388e-09 -508.07987 0 1219700 -508.07987 -508.07987 -6.8004086e-09 -1.2425479e-08 -1.5103546e-08 7.127799e-09 -508.07987 0 1219799 -508.07987 -508.07987 -3.1731283e-09 -3.8423632e-09 1.0021193e-10 -5.7772336e-09 -508.07987 0 Loop time of 1.62664 on 1 procs for 721 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.079696841 -508.079871819 -508.079871819 Force two-norm initial, final = 0.40642 5.80115e-12 Force max component initial, final = 0.363418 4.55835e-12 Final line search alpha, max atom move = 1 4.55835e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 88.07 Neigh | 0.0091531 | 0.0091531 | 0.0091531 | 0.0 | 0.56 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 1.41 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.1611 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219799 -508.04545 -508.04545 165.83196 280.80248 -145.9033 362.5967 -508.04545 0 1219800 -508.04548 -508.04548 -142.0435 -92.716252 -223.0469 -110.36735 -508.04548 0 1219900 -508.04632 -508.04632 38.362594 26.149843 51.493571 37.444367 -508.04632 0 1220000 -508.04632 -508.04632 3.1888903 4.3926765 4.7503253 0.42366902 -508.04632 0 1220100 -508.04632 -508.04632 0.17856114 0.069488301 0.23802862 0.22816651 -508.04632 0 1220200 -508.04632 -508.04632 -0.00044186678 -0.00073150517 0.0011721427 -0.0017662378 -508.04632 0 1220300 -508.04632 -508.04632 -0.00043893781 -0.0016006631 0.0015880566 -0.0013042069 -508.04632 0 1220400 -508.04632 -508.04632 -1.0491497e-05 -1.0902088e-05 -8.196484e-06 -1.237592e-05 -508.04632 0 1220500 -508.04632 -508.04632 7.0151809e-08 1.6536964e-08 -2.9869153e-07 4.9261e-07 -508.04632 0 1220600 -508.04632 -508.04632 1.2903897e-08 -9.7398281e-10 4.6374653e-08 -6.6889788e-09 -508.04632 0 1220675 -508.04632 -508.04632 -3.3786129e-09 4.047764e-09 -4.5459799e-09 -9.6376229e-09 -508.04632 0 Loop time of 1.58892 on 1 procs for 876 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 = -508.04545047 -508.046321253 -508.046321253 Force two-norm initial, final = 0.398031 9.19256e-12 Force max component initial, final = 0.286108 7.6047e-12 Final line search alpha, max atom move = 1 7.6047e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 85.86 Neigh | 0.039683 | 0.039683 | 0.039683 | 0.0 | 2.50 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 2.83 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.07 Other | | 0.1388 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220675 -507.99563 -507.99563 154.47608 54.741299 -139.94622 548.63315 -507.99563 0 1220700 -507.9972 -507.9972 -2.8904624 -2.8664582 4.2779358 -10.082865 -507.9972 0 1220800 -507.99735 -507.99735 2.7534605 5.9092685 0.11110647 2.2400065 -507.99735 0 1220900 -507.99735 -507.99735 -0.19133682 -1.8654159 0.37903291 0.91237252 -507.99735 0 1221000 -507.99735 -507.99735 -1.3603376 -1.9480303 -0.80784321 -1.3251393 -507.99735 0 1221100 -507.99735 -507.99735 0.016345419 0.004669401 0.051361948 -0.0069950925 -507.99735 0 1221200 -507.99735 -507.99735 0.0035221293 -0.0049384936 -0.0013971423 0.016902024 -507.99735 0 1221300 -507.99735 -507.99735 0.0049963862 0.016460774 -0.024220041 0.022748425 -507.99735 0 1221400 -507.99735 -507.99735 0.0003760309 0.00039152108 0.0003618792 0.00037469241 -507.99735 0 1221500 -507.99735 -507.99735 -1.1871509e-08 5.7190632e-08 -1.2373224e-07 3.0927084e-08 -507.99735 0 1221532 -507.99735 -507.99735 4.7100847e-09 -2.1862909e-08 -1.1486247e-09 3.7141788e-08 -507.99735 0 Loop time of 1.11029 on 1 procs for 857 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 = -507.995631992 -507.997347437 -507.997347437 Force two-norm initial, final = 0.479752 4.77857e-11 Force max component initial, final = 0.432981 2.93108e-11 Final line search alpha, max atom move = 1 2.93108e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95581 | 0.95581 | 0.95581 | 0.0 | 86.09 Neigh | 0.017427 | 0.017427 | 0.017427 | 0.0 | 1.57 Comm | 0.041215 | 0.041215 | 0.041215 | 0.0 | 3.71 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.08 Other | | 0.09474 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221532 -507.93164 -507.93164 112.66664 -163.01409 -142.67584 643.68985 -507.93164 0 1221600 -507.93367 -507.93367 -48.279801 -94.370228 -17.667764 -32.80141 -507.93367 0 1221700 -507.93371 -507.93371 -1.0911369 -0.92165623 -1.1905284 -1.161226 -507.93371 0 1221800 -507.93371 -507.93371 0.41571705 0.23417785 0.50511751 0.50785579 -507.93371 0 1221900 -507.93371 -507.93371 -2.1217584e-05 0.0010134522 0.00064690322 -0.0017240081 -507.93371 0 1222000 -507.93371 -507.93371 -2.9371754e-07 -2.7190371e-07 -1.6388232e-07 -4.453666e-07 -507.93371 0 1222087 -507.93371 -507.93371 2.8852981e-09 1.8433379e-09 2.0975959e-09 4.7149607e-09 -507.93371 0 Loop time of 0.798658 on 1 procs for 555 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 = -507.931637395 -507.933710686 -507.933710686 Force two-norm initial, final = 0.568511 7.38092e-12 Force max component initial, final = 0.508108 3.72143e-12 Final line search alpha, max atom move = 1 3.72143e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66386 | 0.66386 | 0.66386 | 0.0 | 83.12 Neigh | 0.03832 | 0.03832 | 0.03832 | 0.0 | 4.80 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.07643 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222087 -507.8531 -507.8531 61.834869 -330.53771 -137.18132 653.22365 -507.8531 0 1222100 -507.85473 -507.85473 -303.42183 -156.56397 -498.86928 -254.83226 -507.85473 0 1222200 -507.85505 -507.85505 -4.2512316 -9.5230439 -3.9335472 0.7028962 -507.85505 0 1222300 -507.85505 -507.85505 -0.75886272 -0.90282867 -0.080767617 -1.2929919 -507.85505 0 1222400 -507.85505 -507.85505 -0.0084439756 -0.097494377 0.37263996 -0.30047751 -507.85505 0 1222500 -507.85505 -507.85505 -0.0038603133 0.0084289575 -0.0097954348 -0.010214463 -507.85505 0 1222600 -507.85505 -507.85505 -1.8914021e-05 6.5807636e-05 -0.00012648518 3.9354796e-06 -507.85505 0 1222700 -507.85505 -507.85505 -8.95121e-09 -2.5645996e-08 2.3824664e-08 -2.5032297e-08 -507.85505 0 1222714 -507.85505 -507.85505 -7.9646387e-09 -1.373065e-08 2.0589219e-08 -3.0752485e-08 -507.85505 0 Loop time of 1.05531 on 1 procs for 627 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.853104503 -507.855051114 -507.855051114 Force two-norm initial, final = 0.617083 3.53951e-11 Force max component initial, final = 0.515732 2.42761e-11 Final line search alpha, max atom move = 1 2.42761e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92757 | 0.92757 | 0.92757 | 0.0 | 87.90 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 2.57 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 2.12 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.07 Other | | 0.07735 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222714 -507.76012 -507.76012 23.689684 -455.67527 -127.00765 653.75197 -507.76012 0 1222800 -507.76202 -507.76202 -1.4039065 -2.5805971 0.034398473 -1.6655208 -507.76202 0 1222900 -507.76202 -507.76202 -3.3530197 -2.4320322 -3.5482984 -4.0787284 -507.76202 0 1223000 -507.76202 -507.76202 -0.78635454 -1.1050333 0.47852879 -1.7325591 -507.76202 0 1223100 -507.76202 -507.76202 -0.0035466363 0.024229656 -0.060715015 0.025845451 -507.76202 0 1223200 -507.76202 -507.76202 0.02660233 0.063267338 -0.00040593363 0.016945585 -507.76202 0 1223300 -507.76202 -507.76202 0.038635254 -0.063831852 0.15466869 0.025068928 -507.76202 0 1223400 -507.76202 -507.76202 0.0034384674 -0.022991711 0.033105737 0.00020137637 -507.76202 0 1223500 -507.76202 -507.76202 1.6429503e-06 -4.3614685e-06 -2.6913644e-06 1.1981684e-05 -507.76202 0 1223569 -507.76202 -507.76202 7.659289e-09 -1.0460461e-07 -1.9994579e-07 3.2752826e-07 -507.76202 0 Loop time of 1.13152 on 1 procs for 855 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 = -507.760121192 -507.762022373 -507.762022373 Force two-norm initial, final = 0.663707 1.24379e-09 Force max component initial, final = 0.516225 4.10229e-10 Final line search alpha, max atom move = 1 4.10229e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 83.84 Neigh | 0.05786 | 0.05786 | 0.05786 | 0.0 | 5.11 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 2.29 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.08 Other | | 0.09801 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223569 -507.65683 -507.65683 37.761665 -522.37267 -103.13083 738.78849 -507.65683 0 1223600 -507.65921 -507.65921 88.423446 78.60717 84.259413 102.40376 -507.65921 0 1223700 -507.65938 -507.65938 -3.3508982 -1.0695703 -7.2206043 -1.7625201 -507.65938 0 1223800 -507.65939 -507.65939 -2.5072399 -3.4236883 1.3116174 -5.4096489 -507.65939 0 1223900 -507.65939 -507.65939 -0.0016220059 0.00091732322 -0.0047493182 -0.0010340226 -507.65939 0 1224000 -507.65939 -507.65939 -9.6623612e-08 2.6521385e-06 -3.7473921e-06 8.0538275e-07 -507.65939 0 1224100 -507.65939 -507.65939 1.6085168e-09 9.5773629e-09 -1.5201062e-08 1.044925e-08 -507.65939 0 1224107 -507.65939 -507.65939 -1.6065332e-08 -2.2134133e-08 -1.3668564e-08 -1.2393299e-08 -507.65939 0 Loop time of 0.695945 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 = energy tolerance Energy initial, next-to-last, final = -507.656831234 -507.659385404 -507.659385404 Force two-norm initial, final = 0.749505 2.5788e-11 Force max component initial, final = 0.583446 1.74869e-11 Final line search alpha, max atom move = 1 1.74869e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 85.20 Neigh | 0.036308 | 0.036308 | 0.036308 | 0.0 | 5.22 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 2.56 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.04819 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 75 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 : 1224107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224107 -507.70556 -507.70556 -50.295133 -66.688444 262.33596 -346.53292 -507.70556 0 1224200 -507.70602 -507.70602 -7.3852999 -2.0034787 -15.811067 -4.3413538 -507.70602 0 1224300 -507.70602 -507.70602 0.091073661 0.043035865 0.084684493 0.14550063 -507.70602 0 1224400 -507.70602 -507.70602 0.01221359 -0.0073091171 -0.0059044737 0.049854361 -507.70602 0 1224500 -507.70602 -507.70602 0.00091449321 0.00090595421 0.00096462952 0.00087289591 -507.70602 0 1224600 -507.70602 -507.70602 1.1828629e-08 8.1386782e-08 1.5203747e-07 -1.9793836e-07 -507.70602 0 1224700 -507.70602 -507.70602 -2.5667373e-08 -1.3137696e-08 -3.9332993e-08 -2.4531431e-08 -507.70602 0 1224800 -507.70602 -507.70602 -3.6385948e-09 -1.0282013e-08 -1.1907924e-08 1.1274153e-08 -507.70602 0 1224832 -507.70602 -507.70602 -1.3483089e-09 9.0426501e-10 -8.7338944e-10 -4.0758024e-09 -507.70602 0 Loop time of 0.944089 on 1 procs for 725 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 = -507.705557442 -507.706024835 -507.706024835 Force two-norm initial, final = 0.357405 4.8126e-12 Force max component initial, final = 0.273717 3.21952e-12 Final line search alpha, max atom move = 1 3.21952e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78283 | 0.78283 | 0.78283 | 0.0 | 82.92 Neigh | 0.019695 | 0.019695 | 0.019695 | 0.0 | 2.09 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 2.30 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.119 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224832 -507.60368 -507.60368 44.514485 -556.43497 -83.186357 773.16478 -507.60368 0 1224900 -507.60652 -507.60652 -9.646136 -23.228127 24.262328 -29.972609 -507.60652 0 1225000 -507.60659 -507.60659 -1.7951051 -1.1781942 -2.8469174 -1.3602037 -507.60659 0 1225100 -507.60659 -507.60659 0.051957448 0.19778498 -0.17583722 0.13392458 -507.60659 0 1225200 -507.60659 -507.60659 0.00011171779 0.00087099097 -0.00066660195 0.00013076433 -507.60659 0 1225300 -507.60659 -507.60659 -7.7022622e-08 -9.584114e-08 -1.1276176e-07 -2.2464971e-08 -507.60659 0 1225400 -507.60659 -507.60659 6.0311653e-09 1.2936241e-08 -1.9656584e-08 2.4813839e-08 -507.60659 0 1225500 -507.60659 -507.60659 6.4687695e-09 1.4830898e-09 7.3830327e-09 1.0540186e-08 -507.60659 0 1225504 -507.60659 -507.60659 3.1325631e-09 2.0288645e-09 1.5806239e-09 5.7882009e-09 -507.60659 0 Loop time of 0.825635 on 1 procs for 672 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 = -507.603680104 -507.606589201 -507.606589201 Force two-norm initial, final = 0.787189 7.56089e-12 Force max component initial, final = 0.610643 4.5709e-12 Final line search alpha, max atom move = 1 4.5709e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 82.44 Neigh | 0.034234 | 0.034234 | 0.034234 | 0.0 | 4.15 Comm | 0.032636 | 0.032636 | 0.032636 | 0.0 | 3.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.08 Other | | 0.07735 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225504 -507.50981 -507.50981 40.058574 -562.96851 -107.61856 790.76279 -507.50981 0 1225600 -507.51293 -507.51293 1.5428104 0.44615027 2.4939373 1.6883436 -507.51293 0 1225700 -507.51294 -507.51294 -0.22601558 -1.2346045 1.6478478 -1.0912901 -507.51294 0 1225800 -507.51294 -507.51294 -0.033036166 0.43298106 0.68453843 -1.216628 -507.51294 0 1225900 -507.51294 -507.51294 -0.050410694 -0.10155381 -0.05989577 0.010217496 -507.51294 0 1226000 -507.51294 -507.51294 -0.049909262 -0.052616188 -0.044601132 -0.052510466 -507.51294 0 1226100 -507.51294 -507.51294 -0.0074930424 -0.0068500564 -0.0097044646 -0.0059246063 -507.51294 0 1226200 -507.51294 -507.51294 -0.00011638144 -0.00014421638 -8.9579779e-05 -0.00011534815 -507.51294 0 1226300 -507.51294 -507.51294 -4.1219684e-08 -2.294249e-07 1.8762173e-07 -8.1855875e-08 -507.51294 0 1226400 -507.51294 -507.51294 -8.760033e-09 -7.6125647e-09 -3.9283265e-08 2.0615731e-08 -507.51294 0 1226435 -507.51294 -507.51294 -3.7075841e-09 -3.4535928e-09 1.4048153e-09 -9.0739747e-09 -507.51294 0 Loop time of 1.38756 on 1 procs for 931 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.509806078 -507.51293605 -507.51293605 Force two-norm initial, final = 0.80548 8.71531e-12 Force max component initial, final = 0.624672 7.16726e-12 Final line search alpha, max atom move = 1 7.16726e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 87.67 Neigh | 0.014933 | 0.014933 | 0.014933 | 0.0 | 1.08 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 2.82 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.07 Other | | 0.1158 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226435 -507.42582 -507.42582 -25.066054 -574.49208 -140.91096 640.20488 -507.42582 0 1226500 -507.42795 -507.42795 14.123753 15.604186 20.082208 6.684865 -507.42795 0 1226600 -507.428 -507.428 -1.2862631 -3.3249088 -2.7987381 2.2648576 -507.428 0 1226700 -507.428 -507.428 0.24725489 -0.81121143 0.70171891 0.8512572 -507.428 0 1226800 -507.428 -507.428 0.0018801566 0.0020995162 0.0016911415 0.0018498123 -507.428 0 1226900 -507.428 -507.428 -2.6379733e-06 4.2532485e-06 -1.2975363e-05 8.0819468e-07 -507.428 0 1227000 -507.428 -507.428 6.8316951e-09 1.0424138e-08 5.1175417e-09 4.9534059e-09 -507.428 0 1227047 -507.428 -507.428 -1.1221839e-08 -1.1988932e-08 -1.1520485e-08 -1.0156099e-08 -507.428 0 Loop time of 0.662193 on 1 procs for 612 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425818014 -507.428000735 -507.428000735 Force two-norm initial, final = 0.716252 1.5466e-11 Force max component initial, final = 0.505852 9.47619e-12 Final line search alpha, max atom move = 1 9.47619e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 82.57 Neigh | 0.039584 | 0.039584 | 0.039584 | 0.0 | 5.98 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.0551 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227047 -507.35224 -507.35224 -37.617689 -479.68729 -143.82273 510.65696 -507.35224 0 1227100 -507.35365 -507.35365 -2.6880066 -24.791011 17.478668 -0.75167697 -507.35365 0 1227200 -507.35369 -507.35369 -3.8996165 -4.4781612 -7.0854585 -0.13522981 -507.35369 0 1227300 -507.3537 -507.3537 -1.4790072 -1.222685 -1.260886 -1.9534506 -507.3537 0 1227400 -507.3537 -507.3537 -0.023314752 -0.65813535 0.74971469 -0.16152359 -507.3537 0 1227500 -507.3537 -507.3537 0.0019855147 0.0017644648 -0.0037555137 0.007947593 -507.3537 0 1227600 -507.3537 -507.3537 0.0022513855 0.0076132199 0.0001996365 -0.0010587 -507.3537 0 1227700 -507.3537 -507.3537 2.7977783e-06 -1.881344e-05 8.4826305e-06 1.8724145e-05 -507.3537 0 1227764 -507.3537 -507.3537 9.7114643e-07 -3.4080437e-06 5.3806119e-06 9.4087118e-07 -507.3537 0 Loop time of 1.47821 on 1 procs for 717 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 = -507.352241233 -507.353695162 -507.353695162 Force two-norm initial, final = 0.588198 8.31122e-09 Force max component initial, final = 0.403556 4.2525e-09 Final line search alpha, max atom move = 1 4.2525e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 84.19 Neigh | 0.036155 | 0.036155 | 0.036155 | 0.0 | 2.45 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 2.62 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1579 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227764 -507.29203 -507.29203 -10.394022 -317.80277 -126.07258 412.69328 -507.29203 0 1227800 -507.29292 -507.29292 -7.191818 -3.4567711 -7.8441542 -10.274529 -507.29292 0 1227900 -507.29297 -507.29297 0.64906777 -2.5628583 2.8718559 1.6382057 -507.29297 0 1228000 -507.29297 -507.29297 -0.19141262 -0.085146202 -0.15187221 -0.33721944 -507.29297 0 1228100 -507.29297 -507.29297 0.009905789 0.022218995 0.020640249 -0.013141877 -507.29297 0 1228200 -507.29297 -507.29297 -0.00010005246 -0.00016636382 -3.915177e-05 -9.4641787e-05 -507.29297 0 1228300 -507.29297 -507.29297 -2.0600085e-08 -4.6572906e-08 2.1639954e-09 -1.7391345e-08 -507.29297 0 1228400 -507.29297 -507.29297 4.5703581e-09 -7.0422498e-10 6.1040835e-09 8.3112159e-09 -507.29297 0 1228440 -507.29297 -507.29297 4.1141768e-09 -3.180615e-09 7.7156536e-09 7.8074919e-09 -507.29297 0 Loop time of 1.57787 on 1 procs for 676 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.292032643 -507.292966762 -507.292966762 Force two-norm initial, final = 0.443148 9.40771e-12 Force max component initial, final = 0.326181 6.17052e-12 Final line search alpha, max atom move = 1 6.17052e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 87.18 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 2.27 Comm | 0.07923 | 0.07923 | 0.07923 | 0.0 | 5.02 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.08626 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228440 -507.24805 -507.24805 34.090444 -134.33546 -93.378711 329.9855 -507.24805 0 1228500 -507.24858 -507.24858 11.12757 18.470958 4.5676159 10.344137 -507.24858 0 1228600 -507.24859 -507.24859 0.54943558 -0.7219442 1.0677017 1.3025492 -507.24859 0 1228700 -507.24859 -507.24859 0.38291681 0.13773596 0.36374116 0.64727332 -507.24859 0 1228800 -507.24859 -507.24859 -0.0037983973 -0.028029523 -0.025033235 0.041667566 -507.24859 0 1228900 -507.24859 -507.24859 -1.2219223e-05 -1.4570824e-05 -4.2762436e-06 -1.7810601e-05 -507.24859 0 1229000 -507.24859 -507.24859 -2.2726555e-06 4.7448542e-06 -6.6822877e-06 -4.8805329e-06 -507.24859 0 1229055 -507.24859 -507.24859 1.4887145e-08 2.1797125e-08 1.2912971e-08 9.9513401e-09 -507.24859 0 Loop time of 1.38846 on 1 procs for 615 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 = -507.248046457 -507.248589625 -507.248589625 Force two-norm initial, final = 0.306817 2.9549e-11 Force max component initial, final = 0.260844 1.72324e-11 Final line search alpha, max atom move = 1 1.72324e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 85.45 Neigh | 0.044174 | 0.044174 | 0.044174 | 0.0 | 3.18 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 2.54 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1218 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229055 -507.22166 -507.22166 55.161304 -12.43569 -53.225389 231.14499 -507.22166 0 1229100 -507.22187 -507.22187 -12.230763 -0.25501604 -26.092384 -10.344888 -507.22187 0 1229200 -507.22188 -507.22188 1.350312 -2.6956416 0.44230959 6.304268 -507.22188 0 1229300 -507.22189 -507.22189 0.10845944 1.0293485 -0.26688688 -0.4370833 -507.22189 0 1229400 -507.22189 -507.22189 -0.23473291 -0.14054913 -0.23149351 -0.33215609 -507.22189 0 1229500 -507.22189 -507.22189 -0.04359678 -0.10523399 -0.006435221 -0.019121129 -507.22189 0 1229600 -507.22189 -507.22189 -1.0939295e-05 -9.9051225e-05 3.7372501e-05 2.8860838e-05 -507.22189 0 1229700 -507.22189 -507.22189 -2.0942154e-07 -3.1501763e-07 -1.8262545e-07 -1.3062153e-07 -507.22189 0 1229800 -507.22189 -507.22189 7.1469506e-08 1.0656087e-08 1.0484078e-07 9.8911648e-08 -507.22189 0 1229882 -507.22189 -507.22189 2.0407289e-10 -1.7125781e-10 -2.0015621e-09 2.7850386e-09 -507.22189 0 Loop time of 1.90291 on 1 procs for 827 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.221662492 -507.221886259 -507.221886259 Force two-norm initial, final = 0.196672 3.23394e-12 Force max component initial, final = 0.182738 2.20183e-12 Final line search alpha, max atom move = 1 2.20183e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6274 | 1.6274 | 1.6274 | 0.0 | 85.52 Neigh | 0.070213 | 0.070213 | 0.070213 | 0.0 | 3.69 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 1.43 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.05 Other | | 0.177 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229882 -507.21232 -507.21232 43.226352 34.821511 -11.793344 106.65089 -507.21232 0 1229900 -507.21235 -507.21235 -0.19447045 -0.53756322 -3.862859 3.8170109 -507.21235 0 1230000 -507.21236 -507.21236 -0.0068211806 -0.026898023 0.046280956 -0.039846474 -507.21236 0 1230100 -507.21236 -507.21236 0.0061255691 0.022033566 0.0016144164 -0.0052712747 -507.21236 0 1230124 -507.21236 -507.21236 0.00016027949 0.00036006821 0.00016905801 -4.8287738e-05 -507.21236 0 Loop time of 0.542608 on 1 procs for 242 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.212323714 -507.212355256 -507.212355256 Force two-norm initial, final = 0.0910224 7.97336e-07 Force max component initial, final = 0.084325 2.84703e-07 Final line search alpha, max atom move = 1 2.84703e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45237 | 0.45237 | 0.45237 | 0.0 | 83.37 Neigh | 0.013399 | 0.013399 | 0.013399 | 0.0 | 2.47 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 4.39 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.05 Other | | 0.05263 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230124 -507.22023 -507.22023 26.187178 80.085774 27.526048 -29.050288 -507.22023 0 1230200 -507.22028 -507.22028 0.35810563 0.37371379 -0.16096519 0.86156829 -507.22028 0 1230300 -507.22028 -507.22028 -0.78078563 -1.1320712 -0.81813797 -0.3921477 -507.22028 0 1230400 -507.22028 -507.22028 -0.46374379 -0.55654788 -0.48554491 -0.34913859 -507.22028 0 1230500 -507.22028 -507.22028 0.80576546 0.58164423 1.2216239 0.61402827 -507.22028 0 1230600 -507.22028 -507.22028 -0.0024963008 -0.0017233615 -0.00045884267 -0.0053066983 -507.22028 0 1230700 -507.22028 -507.22028 -1.4556088e-05 -0.0002169223 -0.00022592943 0.00039918347 -507.22028 0 1230800 -507.22028 -507.22028 -1.0371183e-05 -2.1189653e-05 -2.1862408e-06 -7.7376562e-06 -507.22028 0 1230900 -507.22028 -507.22028 2.5649783e-08 -6.0105687e-08 6.9320091e-08 6.7734944e-08 -507.22028 0 1230978 -507.22028 -507.22028 1.550848e-09 6.0063392e-10 8.362908e-10 3.2156193e-09 -507.22028 0 Loop time of 1.92387 on 1 procs for 854 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 = -507.220231204 -507.22027664 -507.22027664 Force two-norm initial, final = 0.0779606 3.14164e-12 Force max component initial, final = 0.0633244 2.54264e-12 Final line search alpha, max atom move = 1 2.54264e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6958 | 1.6958 | 1.6958 | 0.0 | 88.15 Neigh | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.10 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 1.40 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.05 Other | | 0.198 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230978 -507.24735 -507.24735 8.7416555 138.16509 61.623272 -173.56339 -507.24735 0 1231000 -507.24761 -507.24761 -0.43272885 -5.3319465 6.1119877 -2.0782277 -507.24761 0 1231100 -507.24764 -507.24764 -1.7976905 -3.2389959 -4.2671174 2.1130418 -507.24764 0 1231200 -507.24764 -507.24764 0.031979282 0.1756297 0.13692141 -0.21661326 -507.24764 0 1231300 -507.24764 -507.24764 -0.038910758 -0.0081272396 -0.12730773 0.018702693 -507.24764 0 1231400 -507.24764 -507.24764 -0.005882134 -0.0031289141 -0.0064697725 -0.0080477154 -507.24764 0 1231500 -507.24764 -507.24764 -0.0005108544 -0.00038287566 4.6936772e-05 -0.0011966243 -507.24764 0 1231600 -507.24764 -507.24764 -1.0184268e-06 -1.8534774e-05 -6.9130053e-06 2.2392499e-05 -507.24764 0 1231700 -507.24764 -507.24764 -4.6357112e-07 1.1104058e-06 -9.0813041e-07 -1.5929888e-06 -507.24764 0 1231800 -507.24764 -507.24764 7.3032851e-08 1.0012501e-08 1.3118743e-07 7.7898619e-08 -507.24764 0 1231877 -507.24764 -507.24764 1.0359865e-08 1.0894502e-08 1.3151284e-08 7.0338077e-09 -507.24764 0 Loop time of 1.36428 on 1 procs for 899 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 = -507.247353488 -507.247638086 -507.247638086 Force two-norm initial, final = 0.196364 1.59866e-11 Force max component initial, final = 0.137236 1.0398e-11 Final line search alpha, max atom move = 1 1.0398e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2177 | 1.2177 | 1.2177 | 0.0 | 89.26 Neigh | 0.011108 | 0.011108 | 0.011108 | 0.0 | 0.81 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 2.90 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.07 Other | | 0.09483 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 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 : 1231877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231877 -507.29452 -507.29452 23.202345 276.9819 89.310905 -296.68577 -507.29452 0 1231900 -507.29512 -507.29512 -4.746793 39.050494 6.6914295 -59.982303 -507.29512 0 1232000 -507.29519 -507.29519 -3.3350038 -2.3401835 -5.0790649 -2.5857629 -507.29519 0 1232100 -507.29519 -507.29519 -0.072885639 -0.32033886 -0.1787443 0.28042625 -507.29519 0 1232200 -507.29519 -507.29519 0.24940209 0.6013641 0.2051345 -0.058292323 -507.29519 0 1232300 -507.29519 -507.29519 0.0069398614 -0.0033408955 0.014969925 0.0091905552 -507.29519 0 1232400 -507.29519 -507.29519 2.4099704e-06 6.4117592e-05 -4.3941631e-05 -1.2946049e-05 -507.29519 0 1232500 -507.29519 -507.29519 -9.0635626e-09 5.7789183e-09 -1.5742509e-08 -1.7227097e-08 -507.29519 0 1232600 -507.29519 -507.29519 1.522497e-08 -1.0862333e-09 2.5801829e-08 2.0959315e-08 -507.29519 0 1232618 -507.29519 -507.29519 2.6230005e-12 8.1600158e-10 -3.5009212e-11 -7.7312336e-10 -507.29519 0 Loop time of 1.29191 on 1 procs for 741 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 = -507.294516181 -507.295190948 -507.295190948 Force two-norm initial, final = 0.346279 2.42942e-12 Force max component initial, final = 0.234569 7.89382e-13 Final line search alpha, max atom move = 1 7.89382e-13 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 82.74 Neigh | 0.052876 | 0.052876 | 0.052876 | 0.0 | 4.09 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 3.51 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.07 Other | | 0.1237 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 78 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 : 1232618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232618 -507.36032 -507.36032 44.457589 432.013 108.1955 -406.83574 -507.36032 0 1232700 -507.36149 -507.36149 -2.1939387 -3.3951799 0.4722607 -3.6588968 -507.36149 0 1232800 -507.36149 -507.36149 2.9007846 -0.49633717 3.3024656 5.8962253 -507.36149 0 1232900 -507.36149 -507.36149 -1.1782392 -1.1754439 -1.0639084 -1.2953653 -507.36149 0 1233000 -507.36149 -507.36149 -0.058611522 -0.068782594 0.060348282 -0.16740025 -507.36149 0 1233100 -507.36149 -507.36149 -9.3162392e-05 -0.00023305141 0.0005017704 -0.00054820617 -507.36149 0 1233200 -507.36149 -507.36149 -4.7718196e-06 -4.2760174e-06 -5.1548455e-06 -4.884596e-06 -507.36149 0 1233225 -507.36149 -507.36149 1.5797364e-08 -1.1963309e-07 3.2345601e-07 -1.5643083e-07 -507.36149 0 Loop time of 0.807813 on 1 procs for 607 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 = -507.360321997 -507.361493832 -507.361493832 Force two-norm initial, final = 0.497393 3.5917e-10 Force max component initial, final = 0.341521 2.55678e-10 Final line search alpha, max atom move = 1 2.55678e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69507 | 0.69507 | 0.69507 | 0.0 | 86.04 Neigh | 0.035856 | 0.035856 | 0.035856 | 0.0 | 4.44 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.05627 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233225 -507.4421 -507.4421 46.394183 547.27816 115.33114 -523.42675 -507.4421 0 1233300 -507.44387 -507.44387 -4.6043898 -8.3017689 1.3172229 -6.8286236 -507.44387 0 1233400 -507.4439 -507.4439 -2.110305 -2.0928136 -1.6494366 -2.5886648 -507.4439 0 1233500 -507.4439 -507.4439 0.87431847 1.825542 1.1173627 -0.31994933 -507.4439 0 1233600 -507.4439 -507.4439 0.44497575 -0.49376798 1.127552 0.70114327 -507.4439 0 1233700 -507.4439 -507.4439 0.0018298081 0.0021424015 0.0024557327 0.00089129018 -507.4439 0 1233800 -507.4439 -507.4439 0.00051667343 -0.00019375862 0.0019544203 -0.00021064142 -507.4439 0 1233900 -507.4439 -507.4439 1.5104634e-05 1.1543027e-05 2.6890014e-05 6.8808614e-06 -507.4439 0 1234000 -507.4439 -507.4439 -9.1855212e-09 4.1793771e-08 -1.4888001e-08 -5.4462333e-08 -507.4439 0 1234083 -507.4439 -507.4439 -3.2301653e-09 -1.3895874e-08 -6.2547415e-10 4.8308519e-09 -507.4439 0 Loop time of 1.11196 on 1 procs for 858 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 = -507.442095817 -507.443899582 -507.443899582 Force two-norm initial, final = 0.629643 1.38603e-11 Force max component initial, final = 0.43258 1.098e-11 Final line search alpha, max atom move = 1 1.098e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93848 | 0.93848 | 0.93848 | 0.0 | 84.40 Neigh | 0.051844 | 0.051844 | 0.051844 | 0.0 | 4.66 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 2.40 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.08 Other | | 0.09388 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 78 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 : 1234083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234083 -507.53726 -507.53726 1.6395148 577.06464 100.96355 -673.10965 -507.53726 0 1234100 -507.53956 -507.53956 17.824971 -16.996877 70.288687 0.18310425 -507.53956 0 1234200 -507.53995 -507.53995 -0.20805726 1.0855957 -0.79791429 -0.91185317 -507.53995 0 1234300 -507.53995 -507.53995 0.4156154 0.69062843 0.10574578 0.45047199 -507.53995 0 1234400 -507.53995 -507.53995 0.028254277 0.029849043 0.025536141 0.029377646 -507.53995 0 1234500 -507.53995 -507.53995 0.0007788187 -0.00072918458 0.0016481765 0.0014174642 -507.53995 0 1234600 -507.53995 -507.53995 5.8913954e-08 -9.4174595e-08 2.136615e-08 2.4955031e-07 -507.53995 0 1234700 -507.53995 -507.53995 -7.7566688e-09 -1.1069698e-08 -4.1617665e-09 -8.0385419e-09 -507.53995 0 1234726 -507.53995 -507.53995 -1.550323e-09 5.2331376e-09 -3.3419742e-09 -6.5421323e-09 -507.53995 0 Loop time of 0.846754 on 1 procs for 643 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 = -507.537255991 -507.539951472 -507.539951472 Force two-norm initial, final = 0.734767 9.72231e-12 Force max component initial, final = 0.531949 5.1707e-12 Final line search alpha, max atom move = 1 5.1707e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73859 | 0.73859 | 0.73859 | 0.0 | 87.23 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 1.66 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.26 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.07411 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234726 -507.64461 -507.64461 -88.03576 515.15988 62.884242 -842.1514 -507.64461 0 1234800 -507.64812 -507.64812 -54.680043 -27.358144 -61.601425 -75.080559 -507.64812 0 1234900 -507.64817 -507.64817 -2.61049 -0.10124845 -10.64127 2.911048 -507.64817 0 1235000 -507.64817 -507.64817 2.8646268 6.5839311 -0.21998755 2.2299367 -507.64817 0 1235100 -507.64817 -507.64817 -0.026848623 -0.33999692 0.17819783 0.081253222 -507.64817 0 1235200 -507.64817 -507.64817 -0.00054011173 -0.00037182474 0.00029235398 -0.0015408644 -507.64817 0 1235300 -507.64817 -507.64817 1.0032676e-05 3.829062e-05 -6.0513866e-05 5.2321273e-05 -507.64817 0 1235400 -507.64817 -507.64817 -4.0794105e-08 -3.6740273e-07 7.2437566e-07 -4.7935525e-07 -507.64817 0 1235455 -507.64817 -507.64817 1.9749056e-08 1.9945834e-08 1.6137524e-08 2.316381e-08 -507.64817 0 Loop time of 1.5274 on 1 procs for 729 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 = -507.644609153 -507.648173658 -507.648173658 Force two-norm initial, final = 0.816255 3.56153e-11 Force max component initial, final = 0.66539 1.83039e-11 Final line search alpha, max atom move = 1 1.83039e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 86.07 Neigh | 0.031325 | 0.031325 | 0.031325 | 0.0 | 2.05 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 2.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.05 Other | | 0.1416 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235455 -507.75924 -507.75924 -50.231992 546.78484 72.895954 -770.37677 -507.75924 0 1235500 -507.76166 -507.76166 -21.054027 -48.915225 86.801925 -101.04878 -507.76166 0 1235600 -507.76178 -507.76178 -10.106167 -11.191718 -14.213987 -4.9127967 -507.76178 0 1235700 -507.76179 -507.76179 0.7334347 0.051631428 -1.6653105 3.8139832 -507.76179 0 1235800 -507.76179 -507.76179 1.5840201 2.2582462 2.4468684 0.046945747 -507.76179 0 1235900 -507.76179 -507.76179 -0.13758811 -0.11917978 -0.1499051 -0.14367944 -507.76179 0 1236000 -507.76179 -507.76179 0.0065543045 0.0060374282 0.0068771801 0.0067483053 -507.76179 0 1236100 -507.76179 -507.76179 0.00072593291 -0.0021940543 0.0057006097 -0.0013287567 -507.76179 0 1236200 -507.76179 -507.76179 7.2369246e-06 0.00010708576 -9.1874192e-05 6.499201e-06 -507.76179 0 1236289 -507.76179 -507.76179 1.4988056e-08 2.8540869e-08 5.581164e-09 1.0842134e-08 -507.76179 0 Loop time of 1.82679 on 1 procs for 834 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 = -507.759243275 -507.761787238 -507.761787238 Force two-norm initial, final = 0.775671 5.35409e-11 Force max component initial, final = 0.608511 2.25351e-11 Final line search alpha, max atom move = 1 2.25351e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 80.13 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 5.49 Comm | 0.03013 | 0.03013 | 0.03013 | 0.0 | 1.65 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.05 Other | | 0.2314 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236289 -507.86814 -507.86814 3.9651115 543.47796 106.50093 -638.08355 -507.86814 0 1236300 -507.8695 -507.8695 2.0463057 -17.678777 -4.6311783 28.448873 -507.8695 0 1236400 -507.8698 -507.8698 -2.7730029 -4.8700101 -7.9564716 4.507473 -507.8698 0 1236500 -507.8698 -507.8698 -0.23183703 0.68230685 1.5952716 -2.9730896 -507.8698 0 1236600 -507.8698 -507.8698 0.15995854 -1.4989632 -0.47246834 2.4513072 -507.8698 0 1236700 -507.8698 -507.8698 0.0019985769 -0.039813062 0.0043116088 0.041497183 -507.8698 0 1236800 -507.8698 -507.8698 0.0013297705 0.00042393354 0.01249631 -0.0089309317 -507.8698 0 1236900 -507.8698 -507.8698 1.5627658e-05 5.759934e-06 3.1332859e-05 9.7901815e-06 -507.8698 0 1237000 -507.8698 -507.8698 8.5939857e-06 9.0734683e-06 9.0067579e-06 7.7017309e-06 -507.8698 0 1237100 -507.8698 -507.8698 4.9427051e-09 7.1354676e-10 1.9061916e-08 -4.9473472e-09 -507.8698 0 1237186 -507.8698 -507.8698 1.4364462e-09 3.9398844e-09 -3.4619287e-09 3.8313829e-09 -507.8698 0 Loop time of 1.65089 on 1 procs for 897 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.868139854 -507.869802293 -507.869802293 Force two-norm initial, final = 0.687519 7.13463e-12 Force max component initial, final = 0.503925 3.11051e-12 Final line search alpha, max atom move = 1 3.11051e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 87.39 Neigh | 0.063417 | 0.063417 | 0.063417 | 0.0 | 3.84 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 2.04 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.81 Other | | 0.09734 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237186 -507.96432 -507.96432 -23.743379 423.66507 131.38422 -626.27942 -507.96432 0 1237200 -507.96565 -507.96565 42.945521 45.905724 38.66902 44.261817 -507.96565 0 1237300 -507.9659 -507.9659 20.157478 7.4899428 25.090532 27.891961 -507.9659 0 1237400 -507.96591 -507.96591 0.69072549 0.29997924 0.43437616 1.3378211 -507.96591 0 1237500 -507.96591 -507.96591 0.26557831 0.020062962 0.56253369 0.21413826 -507.96591 0 1237600 -507.96591 -507.96591 0.0080794606 -0.052360165 -0.034838449 0.111437 -507.96591 0 1237700 -507.96591 -507.96591 -0.0039109089 -0.00546422 -0.0020290302 -0.0042394764 -507.96591 0 1237800 -507.96591 -507.96591 0.00012056732 -0.00018576318 0.00018954508 0.00035792005 -507.96591 0 1237900 -507.96591 -507.96591 6.0126455e-08 8.6014539e-06 6.8437066e-06 -1.5264781e-05 -507.96591 0 1238000 -507.96591 -507.96591 -5.8024159e-09 -6.822354e-09 -3.8781589e-09 -6.7067347e-09 -507.96591 0 1238100 -507.96591 -507.96591 -3.8863185e-09 -7.2737397e-09 -1.1358602e-08 6.9733859e-09 -507.96591 0 1238146 -507.96591 -507.96591 5.0581142e-09 -5.5487181e-09 1.6524301e-08 4.1987593e-09 -507.96591 0 Loop time of 1.51325 on 1 procs for 960 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 = -507.964324662 -507.96591451 -507.96591451 Force two-norm initial, final = 0.626733 1.44632e-11 Force max component initial, final = 0.494555 1.30476e-11 Final line search alpha, max atom move = 1 1.30476e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 83.18 Neigh | 0.077199 | 0.077199 | 0.077199 | 0.0 | 5.10 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 2.51 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.08 Other | | 0.1379 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238146 -508.04617 -508.04617 -88.757829 242.36182 150.56637 -659.20168 -508.04617 0 1238200 -508.04781 -508.04781 -26.67679 -1.0674813 -54.723196 -24.239694 -508.04781 0 1238300 -508.04791 -508.04791 -1.9519286 -1.5356295 -1.5824784 -2.737678 -508.04791 0 1238400 -508.04791 -508.04791 -0.24798521 0.19583175 0.14698438 -1.0867718 -508.04791 0 1238500 -508.04791 -508.04791 -0.00010970434 -0.00012108455 0.00025462785 -0.00046265631 -508.04791 0 1238600 -508.04791 -508.04791 -3.5416855e-08 -2.9476805e-07 -2.1835101e-07 4.0686849e-07 -508.04791 0 1238668 -508.04791 -508.04791 4.4196495e-09 -1.1448643e-09 -3.0355338e-09 1.7439347e-08 -508.04791 0 Loop time of 1.03316 on 1 procs for 522 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04617293 -508.04790839 -508.04790839 Force two-norm initial, final = 0.590168 4.09823e-11 Force max component initial, final = 0.520498 1.37718e-11 Final line search alpha, max atom move = 1 1.37718e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79752 | 0.79752 | 0.79752 | 0.0 | 77.19 Neigh | 0.073204 | 0.073204 | 0.073204 | 0.0 | 7.09 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 3.41 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.1264 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238668 -508.1131 -508.1131 -150.36938 17.025857 158.34833 -626.48233 -508.1131 0 1238700 -508.11451 -508.11451 -7.6058347 -9.869352 -5.5078452 -7.4403071 -508.11451 0 1238800 -508.11463 -508.11463 -2.0443496 -0.99860607 -3.1978668 -1.9365761 -508.11463 0 1238900 -508.11463 -508.11463 1.0359443 1.6912381 0.022687968 1.3939068 -508.11463 0 1239000 -508.11463 -508.11463 0.3182609 -0.2502433 0.53929964 0.66572637 -508.11463 0 1239100 -508.11463 -508.11463 -0.0031609036 -0.026330925 -0.0095788447 0.026427059 -508.11463 0 1239200 -508.11463 -508.11463 -0.00020421617 -0.00039969803 -0.00025753206 4.4581577e-05 -508.11463 0 1239300 -508.11463 -508.11463 -6.0061009e-06 -1.0394465e-05 -4.0595045e-06 -3.5643326e-06 -508.11463 0 1239400 -508.11463 -508.11463 -4.2730882e-07 -8.2537893e-07 -1.1781574e-06 7.2160993e-07 -508.11463 0 1239500 -508.11463 -508.11463 2.060861e-08 -9.5600401e-10 3.0345458e-08 3.2436377e-08 -508.11463 0 1239529 -508.11463 -508.11463 6.6865587e-10 4.401333e-11 -1.6891963e-12 1.9636435e-09 -508.11463 0 Loop time of 1.7644 on 1 procs for 861 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 = -508.113097785 -508.114628811 -508.114628811 Force two-norm initial, final = 0.532302 3.53077e-12 Force max component initial, final = 0.494592 1.55038e-12 Final line search alpha, max atom move = 1 1.55038e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5414 | 1.5414 | 1.5414 | 0.0 | 87.36 Neigh | 0.022116 | 0.022116 | 0.022116 | 0.0 | 1.25 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 2.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.1547 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239529 -508.16321 -508.16321 -189.02894 -229.01123 143.08263 -481.15823 -508.16321 0 1239600 -508.16406 -508.16406 16.949388 3.5325527 20.512864 26.802746 -508.16406 0 1239700 -508.16409 -508.16409 -0.51534512 -1.4830446 -0.75421183 0.6912211 -508.16409 0 1239800 -508.16409 -508.16409 0.036209239 -0.19282224 0.41005621 -0.10860625 -508.16409 0 1239900 -508.16409 -508.16409 -1.4427981e-05 -0.12470534 0.13210912 -0.0074470669 -508.16409 0 1240000 -508.16409 -508.16409 2.2003775e-05 3.0178995e-05 2.510923e-05 1.0723102e-05 -508.16409 0 1240100 -508.16409 -508.16409 -4.4509337e-09 1.8398692e-10 -1.0235602e-08 -3.3011858e-09 -508.16409 0 1240190 -508.16409 -508.16409 7.0634412e-10 3.6396061e-10 8.6329573e-10 8.9177602e-10 -508.16409 0 Loop time of 1.16982 on 1 procs for 661 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.163214824 -508.164087721 -508.164087721 Force two-norm initial, final = 0.450093 2.36607e-12 Force max component initial, final = 0.379798 7.91131e-13 Final line search alpha, max atom move = 1 7.91131e-13 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94171 | 0.94171 | 0.94171 | 0.0 | 80.50 Neigh | 0.042442 | 0.042442 | 0.042442 | 0.0 | 3.63 Comm | 0.019879 | 0.019879 | 0.019879 | 0.0 | 1.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.165 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240190 -508.19378 -508.19378 -187.00906 -448.56681 131.69686 -244.15723 -508.19378 0 1240200 -508.19397 -508.19397 -8.7047843 78.786102 85.562937 -190.46339 -508.19397 0 1240300 -508.19403 -508.19403 0.15465044 -0.04246309 -1.3495978 1.8560122 -508.19403 0 1240400 -508.19403 -508.19403 -0.13483011 0.33017371 -0.37634053 -0.3583235 -508.19403 0 1240473 -508.19403 -508.19403 0.17890243 0.099590703 0.30200498 0.13511162 -508.19403 0 Loop time of 0.313977 on 1 procs for 283 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 = -508.193783686 -508.194032089 -508.194032089 Force two-norm initial, final = 0.420016 0.000296883 Force max component initial, final = 0.354014 0.000238289 Final line search alpha, max atom move = 1 0.000238289 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26582 | 0.26582 | 0.26582 | 0.0 | 84.66 Neigh | 0.013143 | 0.013143 | 0.013143 | 0.0 | 4.19 Comm | 0.0089386 | 0.0089386 | 0.0089386 | 0.0 | 2.85 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.09 Other | | 0.02575 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240473 -508.20277 -508.20277 -133.6872 -563.96037 145.1394 17.759389 -508.20277 0 1240500 -508.20285 -508.20285 3.3583424 -3.2203264 0.35157768 12.943776 -508.20285 0 1240600 -508.20285 -508.20285 -2.7382838 -5.0933158 -1.7977913 -1.3237443 -508.20285 0 1240700 -508.20285 -508.20285 2.5176705 2.9368275 2.2394102 2.3767737 -508.20285 0 1240800 -508.20285 -508.20285 -0.67857357 -0.53146345 -0.28699197 -1.2172653 -508.20285 0 1240900 -508.20285 -508.20285 -0.035924715 -0.22126888 0.10418093 0.0093138115 -508.20285 0 1241000 -508.20285 -508.20285 -0.0030793118 0.0040341769 -0.042074125 0.028802012 -508.20285 0 1241100 -508.20285 -508.20285 -0.00040223254 -9.17427e-05 -0.0010773819 -3.7573028e-05 -508.20285 0 1241200 -508.20285 -508.20285 -8.7022837e-05 -6.9229585e-05 -6.5644175e-05 -0.00012619475 -508.20285 0 1241300 -508.20285 -508.20285 -4.2522102e-09 -1.4458216e-08 -2.3503029e-09 4.0518885e-09 -508.20285 0 1241400 -508.20285 -508.20285 7.9107491e-10 -9.0610106e-10 -1.9479801e-09 5.2273059e-09 -508.20285 0 1241425 -508.20285 -508.20285 -1.1748293e-09 -1.7398018e-09 -1.3285991e-09 -4.5608695e-10 -508.20285 0 Loop time of 1.76332 on 1 procs for 952 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 = -508.202769425 -508.202854179 -508.202854179 Force two-norm initial, final = 0.460193 2.49106e-12 Force max component initial, final = 0.445027 1.37312e-12 Final line search alpha, max atom move = 1 1.37312e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 89.41 Neigh | 0.0047653 | 0.0047653 | 0.0047653 | 0.0 | 0.27 Comm | 0.04095 | 0.04095 | 0.04095 | 0.0 | 2.32 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.1399 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241425 -508.18955 -508.18955 -63.72991 -589.33732 174.66514 223.48245 -508.18955 0 1241500 -508.18981 -508.18981 -0.68219569 0.35776106 -2.5601568 0.15580866 -508.18981 0 1241600 -508.18981 -508.18981 -0.39641922 -0.24183262 -0.530374 -0.41705106 -508.18981 0 1241700 -508.18981 -508.18981 -0.012092806 -0.03814144 -0.11353264 0.11539566 -508.18981 0 1241800 -508.18981 -508.18981 -0.0039322416 0.0091589415 -0.0022422985 -0.018713368 -508.18981 0 1241900 -508.18981 -508.18981 -1.242955e-05 -1.1601586e-05 -1.198224e-05 -1.3704823e-05 -508.18981 0 1242000 -508.18981 -508.18981 1.128353e-08 1.1351334e-08 8.9092503e-08 -6.6593248e-08 -508.18981 0 1242007 -508.18981 -508.18981 -1.5809587e-08 -1.8884324e-08 -1.7609742e-08 -1.0934695e-08 -508.18981 0 Loop time of 0.798137 on 1 procs for 582 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 = -508.189551118 -508.189808867 -508.189808867 Force two-norm initial, final = 0.519475 2.6391e-11 Force max component initial, final = 0.465018 1.49044e-11 Final line search alpha, max atom move = 1 1.49044e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67601 | 0.67601 | 0.67601 | 0.0 | 84.70 Neigh | 0.0078728 | 0.0078728 | 0.0078728 | 0.0 | 0.99 Comm | 0.033115 | 0.033115 | 0.033115 | 0.0 | 4.15 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.08037 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1242007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242007 -508.15378 -508.15378 -29.258738 -600.59515 197.62056 315.19837 -508.15378 0 1242100 -508.15416 -508.15416 0.37053493 6.5209071 -7.3107361 1.9014338 -508.15416 0 1242200 -508.15416 -508.15416 0.21409352 1.2469125 0.1159508 -0.72058273 -508.15416 0 1242300 -508.15416 -508.15416 0.26497035 0.042007159 0.45677394 0.29612996 -508.15416 0 1242400 -508.15416 -508.15416 -0.0011673763 -0.0021782252 -9.7408375e-05 -0.0012264954 -508.15416 0 1242500 -508.15416 -508.15416 -1.8857255e-05 -1.7434514e-05 3.7010351e-05 -7.6147602e-05 -508.15416 0 1242600 -508.15416 -508.15416 1.4320665e-07 1.612858e-07 8.7805305e-08 1.8052886e-07 -508.15416 0 1242700 -508.15416 -508.15416 4.7637478e-10 -1.8091523e-09 5.8166127e-10 2.6566154e-09 -508.15416 0 1242754 -508.15416 -508.15416 -4.5264603e-10 1.5799901e-08 -6.8576872e-09 -1.0300152e-08 -508.15416 0 Loop time of 1.68559 on 1 procs for 747 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 = -508.153776884 -508.15415913 -508.15415913 Force two-norm initial, final = 0.56278 1.64737e-11 Force max component initial, final = 0.473891 1.24701e-11 Final line search alpha, max atom move = 1 1.24701e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 90.22 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 1.32 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 2.34 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.1021 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242754 -508.09541 -508.09541 -11.972576 -597.58025 209.659 352.00352 -508.09541 0 1242800 -508.09583 -508.09583 7.8067068 17.430893 10.335368 -4.3461405 -508.09583 0 1242900 -508.09584 -508.09584 4.4759698 4.9673708 1.5228281 6.9377105 -508.09584 0 1243000 -508.09584 -508.09584 -0.20516963 2.5719071 -0.20466201 -2.982754 -508.09584 0 1243100 -508.09584 -508.09584 -0.7823296 -0.69259059 -0.57733375 -1.0770645 -508.09584 0 1243200 -508.09584 -508.09584 0.0026074634 0.015409152 -0.0055190664 -0.0020676953 -508.09584 0 1243300 -508.09584 -508.09584 5.1606412e-06 -5.8017615e-05 8.3331779e-05 -9.8322408e-06 -508.09584 0 1243400 -508.09584 -508.09584 3.7116637e-07 6.143521e-07 2.7985558e-07 2.1929144e-07 -508.09584 0 1243482 -508.09584 -508.09584 -6.7870668e-10 -2.9243353e-09 -4.7769387e-09 5.6651539e-09 -508.09584 0 Loop time of 1.76131 on 1 procs for 728 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 = -508.095407956 -508.095839227 -508.095839227 Force two-norm initial, final = 0.577872 6.67384e-12 Force max component initial, final = 0.471509 4.4694e-12 Final line search alpha, max atom move = 1 4.4694e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 83.26 Neigh | 0.048452 | 0.048452 | 0.048452 | 0.0 | 2.75 Comm | 0.041047 | 0.041047 | 0.041047 | 0.0 | 2.33 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.05 Other | | 0.2044 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243482 -508.01808 -508.01808 58.332886 -506.83127 220.16696 461.66298 -508.01808 0 1243500 -508.01872 -508.01872 4.0710642 -9.3783104 15.59614 5.9953634 -508.01872 0 1243600 -508.01879 -508.01879 -2.809713 -2.2969898 -4.4654607 -1.6666884 -508.01879 0 1243700 -508.01879 -508.01879 0.0013104913 0.00058464869 0.0096324371 -0.0062856117 -508.01879 0 1243800 -508.01879 -508.01879 9.9864044e-05 0.00016158939 -0.00013079121 0.00026879395 -508.01879 0 1243900 -508.01879 -508.01879 -1.2030447e-07 -1.0067759e-06 9.1065277e-07 -2.6479024e-07 -508.01879 0 1244000 -508.01879 -508.01879 1.2859912e-08 2.3674802e-08 1.1646574e-08 3.2583586e-09 -508.01879 0 1244002 -508.01879 -508.01879 1.0181472e-09 -4.991119e-10 8.0047409e-10 2.7530796e-09 -508.01879 0 Loop time of 1.1655 on 1 procs for 520 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 = -508.018080654 -508.018790546 -508.018790546 Force two-norm initial, final = 0.579538 3.91453e-12 Force max component initial, final = 0.399907 2.17204e-12 Final line search alpha, max atom move = 1 2.17204e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 86.43 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 2.87 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 2.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.09533 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244002 -507.93286 -507.93286 208.75462 -280.82365 223.21346 683.87404 -507.93286 0 1244100 -507.93446 -507.93446 3.3772943 3.2155168 7.7760962 -0.8597303 -507.93446 0 1244200 -507.93446 -507.93446 -1.3298585 -2.7148423 0.32819186 -1.6029251 -507.93446 0 1244300 -507.93446 -507.93446 0.88311536 1.9767342 0.52642468 0.14618717 -507.93446 0 1244400 -507.93446 -507.93446 0.060607808 -0.098485898 0.069514084 0.21079524 -507.93446 0 1244500 -507.93446 -507.93446 0.0038012587 0.0031495034 0.0039437294 0.0043105433 -507.93446 0 1244600 -507.93446 -507.93446 -1.1713519e-05 -1.0932132e-05 -0.00014749438 0.00012328596 -507.93446 0 1244668 -507.93446 -507.93446 4.2317638e-06 -1.0019309e-05 8.732014e-06 1.3982587e-05 -507.93446 0 Loop time of 1.4503 on 1 procs for 666 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.93285611 -507.934464525 -507.934464525 Force two-norm initial, final = 0.633942 2.09578e-08 Force max component initial, final = 0.539628 1.10327e-08 Final line search alpha, max atom move = 1 1.10327e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2183 | 1.2183 | 1.2183 | 0.0 | 84.00 Neigh | 0.078269 | 0.078269 | 0.078269 | 0.0 | 5.40 Comm | 0.036962 | 0.036962 | 0.036962 | 0.0 | 2.55 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.116 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244668 -507.85491 -507.85491 279.27731 -114.34771 198.39487 753.78478 -507.85491 0 1244700 -507.85675 -507.85675 -50.389749 -8.2366822 -112.17581 -30.756757 -507.85675 0 1244800 -507.85688 -507.85688 4.1754409 1.9913308 4.9281506 5.6068413 -507.85688 0 1244900 -507.85688 -507.85688 -0.090734594 -0.76822561 -0.40164402 0.89766585 -507.85688 0 1245000 -507.85688 -507.85688 -0.03714543 0.33908532 0.46587479 -0.9163964 -507.85688 0 1245100 -507.85688 -507.85688 0.0019385487 0.03446501 -0.0092275826 -0.019421782 -507.85688 0 1245200 -507.85688 -507.85688 1.512535e-05 6.9039498e-05 0.00011202002 -0.00013568347 -507.85688 0 1245300 -507.85688 -507.85688 1.5767952e-10 6.8647647e-09 -4.372372e-09 -2.0193542e-09 -507.85688 0 1245397 -507.85688 -507.85688 4.1031151e-09 3.5061145e-09 5.4503167e-09 3.3529141e-09 -507.85688 0 Loop time of 1.3003 on 1 procs for 729 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 = -507.854909235 -507.856878975 -507.856878975 Force two-norm initial, final = 0.650575 7.8913e-12 Force max component initial, final = 0.594892 4.30224e-12 Final line search alpha, max atom move = 1 4.30224e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1756 | 1.1756 | 1.1756 | 0.0 | 90.41 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 1.34 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 1.70 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.08418 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245397 -507.79124 -507.79124 250.6708 -36.966975 160.00084 628.97853 -507.79124 0 1245400 -507.79147 -507.79147 467.61136 369.07602 127.45034 906.30774 -507.79147 0 1245500 -507.7926 -507.7926 -0.54497408 -0.259509 -4.937647 3.5622338 -507.7926 0 1245600 -507.79261 -507.79261 0.78012307 3.6193625 0.10601116 -1.3850044 -507.79261 0 1245700 -507.79261 -507.79261 -1.070175 -1.017439 -1.258334 -0.93475206 -507.79261 0 1245800 -507.79261 -507.79261 -0.18191853 -0.16662325 -0.27110206 -0.10803027 -507.79261 0 1245900 -507.79261 -507.79261 0.0020934957 0.0033720097 -0.0051921535 0.008100631 -507.79261 0 1246000 -507.79261 -507.79261 -7.5590417e-05 -0.00016537813 0.00041876205 -0.00048015518 -507.79261 0 1246100 -507.79261 -507.79261 -5.8602401e-07 -6.0620666e-07 -1.8726587e-06 7.2079336e-07 -507.79261 0 1246200 -507.79261 -507.79261 3.1697904e-08 2.5186484e-08 -3.99677e-09 7.3903998e-08 -507.79261 0 1246216 -507.79261 -507.79261 7.6623706e-09 1.7310473e-08 7.990073e-09 -2.3134346e-09 -507.79261 0 Loop time of 1.3673 on 1 procs for 819 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.791244072 -507.79260641 -507.79260641 Force two-norm initial, final = 0.536076 1.89464e-11 Force max component initial, final = 0.496508 1.36678e-11 Final line search alpha, max atom move = 1 1.36678e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 83.63 Neigh | 0.043704 | 0.043704 | 0.043704 | 0.0 | 3.20 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 2.81 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.1406 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246216 -507.74439 -507.74439 204.5243 34.963323 115.56392 463.04565 -507.74439 0 1246300 -507.74511 -507.74511 -0.67091432 -1.4803614 -0.41014846 -0.12223307 -507.74511 0 1246400 -507.74511 -507.74511 -0.72119164 -1.0778213 -0.671509 -0.41424459 -507.74511 0 1246500 -507.74511 -507.74511 0.099244336 0.1131935 -0.12998919 0.31452869 -507.74511 0 1246600 -507.74511 -507.74511 0.012050595 -0.15984253 0.19462281 0.001371505 -507.74511 0 1246700 -507.74511 -507.74511 -0.0052747574 -0.0050338251 -0.004107481 -0.0066829662 -507.74511 0 1246800 -507.74511 -507.74511 -2.1310209e-05 -2.4307322e-05 -2.3545787e-05 -1.6077518e-05 -507.74511 0 1246900 -507.74511 -507.74511 5.039811e-07 6.4026266e-07 4.2075129e-07 4.5092934e-07 -507.74511 0 1247000 -507.74511 -507.74511 -1.4172923e-07 -1.0292267e-07 -1.5827595e-07 -1.6398909e-07 -507.74511 0 1247100 -507.74511 -507.74511 1.1872668e-09 -3.2050225e-09 9.5455022e-09 -2.7786792e-09 -507.74511 0 1247200 -507.74511 -507.74511 6.3655536e-09 9.4431977e-09 2.7839567e-09 6.8695065e-09 -507.74511 0 1247203 -507.74511 -507.74511 1.6537096e-09 -5.9927301e-10 4.4940022e-09 1.0663997e-09 -507.74511 0 Loop time of 1.94236 on 1 procs for 987 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 = -507.744393795 -507.745111106 -507.745111106 Force two-norm initial, final = 0.392982 4.15246e-12 Force max component initial, final = 0.365602 3.5489e-12 Final line search alpha, max atom move = 1 3.5489e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 85.80 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 1.46 Comm | 0.06272 | 0.06272 | 0.06272 | 0.0 | 3.23 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.06 Other | | 0.1835 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247203 -507.71559 -507.71559 104.55242 8.2261468 54.396412 251.0347 -507.71559 0 1247300 -507.71577 -507.71577 8.3454741 4.2939186 7.582939 13.159565 -507.71577 0 1247400 -507.71578 -507.71578 0.20911317 2.1423088 0.78677401 -2.3017433 -507.71578 0 1247500 -507.71578 -507.71578 -2.1941458 -2.6765684 -2.028583 -1.877286 -507.71578 0 1247600 -507.71578 -507.71578 0.032691578 0.25420105 0.32687802 -0.48300434 -507.71578 0 1247700 -507.71578 -507.71578 0.00048397591 0.00080618126 0.00062929439 1.6452089e-05 -507.71578 0 1247800 -507.71578 -507.71578 1.2841069e-05 4.2874914e-06 1.8779019e-05 1.5456698e-05 -507.71578 0 1247900 -507.71578 -507.71578 2.3620673e-08 6.5650181e-08 -4.7656273e-09 9.9774645e-09 -507.71578 0 1247985 -507.71578 -507.71578 -1.9758494e-09 -2.512136e-09 -4.7139161e-09 1.2985038e-09 -507.71578 0 Loop time of 1.43808 on 1 procs for 782 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.715587764 -507.715778594 -507.715778594 Force two-norm initial, final = 0.209365 4.90044e-12 Force max component initial, final = 0.198243 3.72296e-12 Final line search alpha, max atom move = 1 3.72296e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 85.71 Neigh | 0.03687 | 0.03687 | 0.03687 | 0.0 | 2.56 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 1.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.06 Other | | 0.1429 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247985 -507.70455 -507.70455 -5.7782322 -29.503915 -14.943934 27.113152 -507.70455 0 1248000 -507.70457 -507.70457 -3.5991129 -11.021688 9.6559146 -9.4315651 -507.70457 0 1248100 -507.70457 -507.70457 0.17502275 0.39360504 1.3517021 -1.2202389 -507.70457 0 1248200 -507.70457 -507.70457 0.61640243 0.93522575 0.99847561 -0.084494055 -507.70457 0 1248300 -507.70457 -507.70457 -0.19537175 -0.14606043 -0.18662859 -0.25342624 -507.70457 0 1248400 -507.70457 -507.70457 0.0090391449 -0.022223238 -0.034047633 0.083388305 -507.70457 0 1248500 -507.70457 -507.70457 1.3816997e-05 1.8578e-05 1.8628816e-05 4.2441759e-06 -507.70457 0 1248600 -507.70457 -507.70457 9.0702327e-07 4.8925458e-07 1.4347543e-06 7.9706087e-07 -507.70457 0 1248700 -507.70457 -507.70457 7.6491191e-08 1.0169934e-07 4.5171262e-08 8.2602965e-08 -507.70457 0 1248800 -507.70457 -507.70457 4.1894435e-08 3.4554414e-08 5.7673776e-08 3.3455116e-08 -507.70457 0 1248867 -507.70457 -507.70457 7.8536929e-10 -6.149564e-10 -2.8105552e-09 5.7816195e-09 -507.70457 0 Loop time of 1.7315 on 1 procs for 882 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.704549889 -507.704572243 -507.704572243 Force two-norm initial, final = 0.0398738 5.44678e-12 Force max component initial, final = 0.0233017 4.56614e-12 Final line search alpha, max atom move = 1 4.56614e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5579 | 1.5579 | 1.5579 | 0.0 | 89.97 Neigh | 0.0069094 | 0.0069094 | 0.0069094 | 0.0 | 0.40 Comm | 0.053946 | 0.053946 | 0.053946 | 0.0 | 3.12 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.1117 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248867 -507.71222 -507.71222 -116.54611 -66.957064 -85.201755 -197.47952 -507.71222 0 1248900 -507.71249 -507.71249 12.412299 43.669041 -1.7951662 -4.6369771 -507.71249 0 1249000 -507.7125 -507.7125 -3.1381551 -5.8748583 -1.232112 -2.3074952 -507.7125 0 1249100 -507.7125 -507.7125 -0.19518963 0.48543568 -1.9675877 0.89658313 -507.7125 0 1249200 -507.7125 -507.7125 0.11385686 0.30999836 0.24652787 -0.21495565 -507.7125 0 1249222 -507.7125 -507.7125 0.11888852 0.067685313 0.16929716 0.11968308 -507.7125 0 Loop time of 0.754991 on 1 procs for 355 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 = -507.712223475 -507.712504043 -507.712504043 Force two-norm initial, final = 0.192436 0.000257856 Force max component initial, final = 0.155965 0.000133693 Final line search alpha, max atom move = 1 0.000133693 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67128 | 0.67128 | 0.67128 | 0.0 | 88.91 Neigh | 0.012192 | 0.012192 | 0.012192 | 0.0 | 1.61 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 1.43 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.06025 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249222 -507.73962 -507.73962 -184.51934 -18.049005 -146.12656 -389.38245 -507.73962 0 1249300 -507.74045 -507.74045 -32.465578 8.2819713 -51.653427 -54.025279 -507.74045 0 1249400 -507.74047 -507.74047 -0.24112015 -1.7200169 1.7819207 -0.78526431 -507.74047 0 1249500 -507.74047 -507.74047 0.33636325 0.13676624 0.39802915 0.47429434 -507.74047 0 1249600 -507.74047 -507.74047 0.30312668 0.33943172 0.31146639 0.25848192 -507.74047 0 1249700 -507.74047 -507.74047 -0.00032300682 -0.00036142991 -0.0005308456 -7.6744946e-05 -507.74047 0 1249800 -507.74047 -507.74047 1.9377808e-08 2.5949512e-07 -1.9593593e-08 -1.817681e-07 -507.74047 0 1249900 -507.74047 -507.74047 -5.9541564e-09 -7.9331428e-09 3.625358e-09 -1.3554685e-08 -507.74047 0 1249988 -507.74047 -507.74047 -3.1830478e-11 9.6649473e-11 -1.2039769e-09 1.011836e-09 -507.74047 0 Loop time of 1.00136 on 1 procs for 766 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 = -507.739616588 -507.740466287 -507.740466287 Force two-norm initial, final = 0.350974 1.57308e-12 Force max component initial, final = 0.30749 9.50602e-13 Final line search alpha, max atom move = 1 9.50602e-13 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82689 | 0.82689 | 0.82689 | 0.0 | 82.58 Neigh | 0.05528 | 0.05528 | 0.05528 | 0.0 | 5.52 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 3.48 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.0835 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249988 -507.78571 -507.78571 -212.67973 96.340054 -197.29815 -537.0811 -507.78571 0 1250000 -507.78694 -507.78694 1.5533949 -18.715394 14.890808 8.4847703 -507.78694 0 1250100 -507.78723 -507.78723 -4.4333768 -4.4386943 -0.32011932 -8.5413168 -507.78723 0 1250200 -507.78723 -507.78723 -1.3919518 0.39400607 -0.47796205 -4.0918994 -507.78723 0 1250300 -507.78723 -507.78723 -0.35690166 -2.8078929 1.5388171 0.1983708 -507.78723 0 1250400 -507.78723 -507.78723 -0.60254177 -1.245775 -0.11737408 -0.44447626 -507.78723 0 1250500 -507.78723 -507.78723 -0.11040912 -0.16117349 0.043162584 -0.21321646 -507.78723 0 1250600 -507.78723 -507.78723 -0.2179721 -0.18798317 -0.32390122 -0.14203192 -507.78723 0 1250700 -507.78723 -507.78723 0.0058700829 0.034135554 -0.040217905 0.023692599 -507.78723 0 1250800 -507.78723 -507.78723 -0.00015629906 -0.00056346542 0.00030424 -0.00020967174 -507.78723 0 1250900 -507.78723 -507.78723 -4.3159896e-09 -1.2642732e-07 1.2269055e-08 1.012103e-07 -507.78723 0 1251000 -507.78723 -507.78723 1.0926059e-08 6.479363e-09 1.4400447e-08 1.1898366e-08 -507.78723 0 1251070 -507.78723 -507.78723 -2.9004478e-09 -6.2124746e-09 1.072976e-09 -3.5618448e-09 -507.78723 0 Loop time of 1.96455 on 1 procs for 1082 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 = -507.785706707 -507.787227886 -507.787227886 Force two-norm initial, final = 0.486037 6.27356e-12 Force max component initial, final = 0.424042 4.9036e-12 Final line search alpha, max atom move = 1 4.9036e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 89.00 Neigh | 0.050606 | 0.050606 | 0.050606 | 0.0 | 2.58 Comm | 0.051326 | 0.051326 | 0.051326 | 0.0 | 2.61 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.06 Other | | 0.1128 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251070 -507.84777 -507.84777 -213.34691 213.51034 -243.78955 -609.76152 -507.84777 0 1251100 -507.84943 -507.84943 2.4890131 -47.329166 59.647759 -4.8515538 -507.84943 0 1251200 -507.84962 -507.84962 10.46335 8.9503799 34.115722 -11.676051 -507.84962 0 1251300 -507.84963 -507.84963 -3.5477216 -2.3628615 -5.4285743 -2.851729 -507.84963 0 1251400 -507.84963 -507.84963 0.023738764 0.23066843 -0.29024138 0.13078924 -507.84963 0 1251500 -507.84963 -507.84963 0.0099030759 0.0059497232 0.046235281 -0.022475776 -507.84963 0 1251600 -507.84963 -507.84963 0.0084563799 0.0079496189 0.042630887 -0.025211366 -507.84963 0 1251700 -507.84963 -507.84963 0.018742613 -0.020761271 -0.024320322 0.10130943 -507.84963 0 1251800 -507.84963 -507.84963 0.00016316231 0.0009713663 9.1282489e-05 -0.00057316185 -507.84963 0 1251900 -507.84963 -507.84963 1.9124205e-07 1.0522782e-05 4.5744087e-05 -5.5693143e-05 -507.84963 0 1252000 -507.84963 -507.84963 1.4496656e-08 5.0138961e-08 -1.8120055e-08 1.1471061e-08 -507.84963 0 1252100 -507.84963 -507.84963 2.2704257e-09 -5.8498801e-09 6.7943905e-09 5.8667666e-09 -507.84963 0 1252115 -507.84963 -507.84963 -1.2185414e-09 -1.72922e-09 -1.0522827e-09 -8.7412155e-10 -507.84963 0 Loop time of 2.39488 on 1 procs for 1045 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 = -507.847772288 -507.849630458 -507.849630458 Force two-norm initial, final = 0.574713 2.23102e-12 Force max component initial, final = 0.481309 1.36448e-12 Final line search alpha, max atom move = 1 1.36448e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9635 | 1.9635 | 1.9635 | 0.0 | 81.99 Neigh | 0.10842 | 0.10842 | 0.10842 | 0.0 | 4.53 Comm | 0.079453 | 0.079453 | 0.079453 | 0.0 | 3.32 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.05 Other | | 0.2421 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252115 -507.9165 -507.9165 -64.081686 487.09141 -256.62279 -422.71367 -507.9165 0 1252200 -507.91742 -507.91742 15.996771 10.815215 7.5519287 29.62317 -507.91742 0 1252300 -507.91743 -507.91743 1.8911069 -0.99881366 -0.36070299 7.0328374 -507.91743 0 1252400 -507.91743 -507.91743 1.2906423 0.50601954 -0.40340878 3.7693163 -507.91743 0 1252500 -507.91743 -507.91743 0.17176913 0.15482896 0.13496996 0.22550847 -507.91743 0 1252600 -507.91743 -507.91743 -0.10541829 -0.060016479 -0.11319759 -0.1430408 -507.91743 0 1252700 -507.91743 -507.91743 -0.0082956302 -0.0025857461 -0.040196203 0.017895058 -507.91743 0 1252800 -507.91743 -507.91743 -0.00013414904 -0.00059574515 -0.00031810684 0.00051140487 -507.91743 0 1252900 -507.91743 -507.91743 4.9089444e-06 5.9059014e-06 5.133985e-06 3.6869468e-06 -507.91743 0 1253000 -507.91743 -507.91743 1.9734826e-08 4.4490194e-08 -4.2660804e-09 1.8980364e-08 -507.91743 0 1253100 -507.91743 -507.91743 4.5753739e-10 7.4455126e-10 9.5905984e-10 -3.3099892e-10 -507.91743 0 1253157 -507.91743 -507.91743 -6.9051809e-09 -6.2720945e-09 -1.2542833e-08 -1.9006156e-09 -507.91743 0 Loop time of 2.12825 on 1 procs for 1042 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 = -507.916498043 -507.917432672 -507.917432672 Force two-norm initial, final = 0.563278 1.12783e-11 Force max component initial, final = 0.38439 9.89869e-12 Final line search alpha, max atom move = 1 9.89869e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7625 | 1.7625 | 1.7625 | 0.0 | 82.81 Neigh | 0.12181 | 0.12181 | 0.12181 | 0.0 | 5.72 Comm | 0.067646 | 0.067646 | 0.067646 | 0.0 | 3.18 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.06 Other | | 0.1749 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253157 -507.97675 -507.97675 53.508454 667.40977 -239.30505 -267.57937 -507.97675 0 1253200 -507.97717 -507.97717 -13.698179 -10.919764 -18.325598 -11.849174 -507.97717 0 1253300 -507.97719 -507.97719 -3.7310975 -1.9935032 -5.8404385 -3.3593507 -507.97719 0 1253400 -507.97719 -507.97719 0.28067419 0.70155208 0.40279756 -0.26232706 -507.97719 0 1253500 -507.97719 -507.97719 -0.12616782 -0.41934225 0.099212913 -0.058374135 -507.97719 0 1253600 -507.97719 -507.97719 0.00034418432 -0.0021845198 0.0015375594 0.0016795133 -507.97719 0 1253700 -507.97719 -507.97719 0.00018916169 0.00024669236 0.00017702829 0.00014376442 -507.97719 0 1253800 -507.97719 -507.97719 2.0658806e-07 -6.3741902e-08 1.7087283e-06 -1.0252222e-06 -507.97719 0 1253900 -507.97719 -507.97719 2.6848333e-08 -5.4236793e-08 2.4701892e-08 1.100799e-07 -507.97719 0 1253964 -507.97719 -507.97719 -2.9459242e-09 -4.199187e-09 -4.1367264e-09 -5.0185919e-10 -507.97719 0 Loop time of 1.51018 on 1 procs for 807 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 = -507.976751549 -507.977187228 -507.977187228 Force two-norm initial, final = 0.603339 5.15693e-12 Force max component initial, final = 0.526637 3.31244e-12 Final line search alpha, max atom move = 1 3.31244e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 86.51 Neigh | 0.040658 | 0.040658 | 0.040658 | 0.0 | 2.69 Comm | 0.030509 | 0.030509 | 0.030509 | 0.0 | 2.02 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.07 Other | | 0.1313 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253964 -508.02181 -508.02181 77.836117 685.39229 -210.58057 -241.30337 -508.02181 0 1254000 -508.02215 -508.02215 -31.331122 -28.620026 -30.400047 -34.973291 -508.02215 0 1254100 -508.02217 -508.02217 6.0165436 3.3880711 14.718361 -0.056801444 -508.02217 0 1254200 -508.02218 -508.02218 1.730472 1.9520484 2.3084668 0.93090074 -508.02218 0 1254300 -508.02218 -508.02218 0.30503742 -0.75002245 0.088717161 1.5764175 -508.02218 0 1254400 -508.02218 -508.02218 -0.025144978 -0.020361461 -0.025972982 -0.029100492 -508.02218 0 1254500 -508.02218 -508.02218 -1.0029094e-05 4.2239139e-07 -4.0799365e-05 1.0289692e-05 -508.02218 0 1254600 -508.02218 -508.02218 -1.8640728e-07 -1.9140784e-06 1.7945486e-06 -4.3969213e-07 -508.02218 0 1254700 -508.02218 -508.02218 -1.3132575e-08 -5.3410819e-08 -1.3377492e-08 2.7390587e-08 -508.02218 0 1254760 -508.02218 -508.02218 5.0966591e-09 -2.9835858e-09 3.7386268e-09 1.4534936e-08 -508.02218 0 Loop time of 1.5494 on 1 procs for 796 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 = -508.021811427 -508.022176121 -508.022176121 Force two-norm initial, final = 0.600556 1.24614e-11 Force max component initial, final = 0.54082 1.14707e-11 Final line search alpha, max atom move = 1 1.14707e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 81.53 Neigh | 0.05179 | 0.05179 | 0.05179 | 0.0 | 3.34 Comm | 0.031517 | 0.031517 | 0.031517 | 0.0 | 2.03 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.01615 | 0.01615 | 0.01615 | 0.0 | 1.04 Other | | 0.1865 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254760 -508.0506 -508.0506 84.652233 640.23962 -173.74814 -212.53479 -508.0506 0 1254800 -508.05089 -508.05089 -1.9005142 -5.0176844 6.4939207 -7.177779 -508.05089 0 1254900 -508.05091 -508.05091 -0.34749402 1.0770595 -2.4152226 0.29568104 -508.05091 0 1255000 -508.05091 -508.05091 -1.5687474 -1.5256795 -3.4368256 0.25626283 -508.05091 0 1255100 -508.05091 -508.05091 -0.087450447 -0.72702982 -1.0546221 1.5193006 -508.05091 0 1255200 -508.05091 -508.05091 0.059282105 -0.031188379 0.16692528 0.042109411 -508.05091 0 1255300 -508.05091 -508.05091 -0.13908704 0.096923643 -0.33960595 -0.17457881 -508.05091 0 1255400 -508.05091 -508.05091 -0.021940124 -0.043416878 -0.0021702973 -0.020233196 -508.05091 0 1255500 -508.05091 -508.05091 0.00031574356 0.0016160681 -0.0025744416 0.0019056043 -508.05091 0 1255600 -508.05091 -508.05091 6.5431156e-09 -2.2834271e-08 4.7121115e-08 -4.6574973e-09 -508.05091 0 1255700 -508.05091 -508.05091 5.753596e-09 5.6509394e-09 5.8817904e-09 5.7280583e-09 -508.05091 0 1255737 -508.05091 -508.05091 -1.0596108e-09 -1.0396869e-09 -6.4052242e-10 -1.4986232e-09 -508.05091 0 Loop time of 1.74482 on 1 procs for 977 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 = -508.050598309 -508.0509064 -508.0509064 Force two-norm initial, final = 0.552635 2.22007e-12 Force max component initial, final = 0.50519 1.18267e-12 Final line search alpha, max atom move = 1 1.18267e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5109 | 1.5109 | 1.5109 | 0.0 | 86.60 Neigh | 0.022002 | 0.022002 | 0.022002 | 0.0 | 1.26 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 2.10 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.07 Other | | 0.1738 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255737 -508.06337 -508.06337 112.4478 576.08502 -133.50891 -105.23271 -508.06337 0 1255800 -508.0635 -508.0635 -0.0296751 0.34909008 -0.4840462 0.045930818 -508.0635 0 1255900 -508.0635 -508.0635 -0.41116989 -0.62895146 1.1645154 -1.7690736 -508.0635 0 1256000 -508.0635 -508.0635 -0.070446175 -0.3554871 -0.32408908 0.46823766 -508.0635 0 1256100 -508.0635 -508.0635 -1.3732182 -1.4692143 -1.0230457 -1.6273945 -508.0635 0 1256200 -508.0635 -508.0635 0.11292214 0.19826815 0.19175107 -0.051252802 -508.0635 0 1256300 -508.0635 -508.0635 0.001229272 0.015231209 0.0029481518 -0.014491545 -508.0635 0 1256308 -508.0635 -508.0635 0.00029269986 0.0020597801 0.0016067107 -0.0027883912 -508.0635 0 Loop time of 0.940401 on 1 procs for 571 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.063373075 -508.063504806 -508.063504806 Force two-norm initial, final = 0.474924 3.70454e-06 Force max component initial, final = 0.454568 2.20049e-06 Final line search alpha, max atom move = 1 2.20049e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81902 | 0.81902 | 0.81902 | 0.0 | 87.09 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 1.91 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.23 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.08158 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256308 -508.0597 -508.0597 140.68406 458.22053 -105.74361 69.575264 -508.0597 0 1256400 -508.05978 -508.05978 -0.9587666 0.13740322 -0.59406924 -2.4196338 -508.05978 0 1256500 -508.05978 -508.05978 0.065587494 0.46449944 -0.21422723 -0.053509729 -508.05978 0 1256600 -508.05978 -508.05978 -0.052209526 -0.61064256 0.11810781 0.33590617 -508.05978 0 1256700 -508.05978 -508.05978 0.0015686555 -0.019762866 0.034494834 -0.010026002 -508.05978 0 1256800 -508.05978 -508.05978 2.4016305e-06 -1.4042551e-06 3.0311741e-05 -2.1702595e-05 -508.05978 0 1256900 -508.05978 -508.05978 1.9420732e-07 -1.2714411e-06 1.7412686e-06 1.1279447e-07 -508.05978 0 1257000 -508.05978 -508.05978 -1.6552499e-08 -1.3549967e-08 -6.0945581e-09 -3.0012971e-08 -508.05978 0 1257023 -508.05978 -508.05978 -1.1165377e-08 -5.6673113e-09 -1.3535782e-08 -1.4293039e-08 -508.05978 0 Loop time of 1.63045 on 1 procs for 715 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 = -508.059701054 -508.059783845 -508.059783845 Force two-norm initial, final = 0.376162 1.63236e-11 Force max component initial, final = 0.361578 1.12795e-11 Final line search alpha, max atom move = 1 1.12795e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 90.26 Neigh | 0.0058422 | 0.0058422 | 0.0058422 | 0.0 | 0.36 Comm | 0.023051 | 0.023051 | 0.023051 | 0.0 | 1.41 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.1289 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257023 -508.03906 -508.03906 141.49798 254.06256 -99.972995 270.40436 -508.03906 0 1257100 -508.03952 -508.03952 -5.0996049 -8.4093937 -8.8728219 1.9834007 -508.03952 0 1257200 -508.03953 -508.03953 -2.058535 -2.5197589 -2.5843591 -1.0714872 -508.03953 0 1257300 -508.03953 -508.03953 -1.2335243 -1.9222193 -1.9857284 0.20737473 -508.03953 0 1257400 -508.03953 -508.03953 0.035443629 0.069388401 0.070555539 -0.033613052 -508.03953 0 1257500 -508.03953 -508.03953 1.9160499e-06 1.4369334e-06 -3.2968621e-05 3.7279837e-05 -508.03953 0 1257600 -508.03953 -508.03953 6.1665863e-09 1.0273979e-08 3.4221469e-08 -2.5995689e-08 -508.03953 0 1257700 -508.03953 -508.03953 -5.5805317e-09 -2.9930558e-09 -1.3492686e-08 -2.5585303e-10 -508.03953 0 1257783 -508.03953 -508.03953 5.4746174e-09 1.3198189e-08 5.6234171e-09 -2.3977537e-09 -508.03953 0 Loop time of 1.6961 on 1 procs for 760 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039063333 -508.039532088 -508.039532088 Force two-norm initial, final = 0.315281 1.1776e-11 Force max component initial, final = 0.213395 1.04162e-11 Final line search alpha, max atom move = 1 1.04162e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 78.12 Neigh | 0.10006 | 0.10006 | 0.10006 | 0.0 | 5.90 Comm | 0.053144 | 0.053144 | 0.053144 | 0.0 | 3.13 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.2169 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257783 -508.00196 -508.00196 123.23425 25.499264 -114.05662 458.2601 -508.00196 0 1257800 -508.00294 -508.00294 23.879102 72.226196 -10.44868 9.8597889 -508.00294 0 1257900 -508.00313 -508.00313 11.486588 16.394863 6.951973 11.112929 -508.00313 0 1258000 -508.00313 -508.00313 1.0032689 -0.41751887 2.3697751 1.0575504 -508.00313 0 1258100 -508.00313 -508.00313 0.023187228 0.59726065 -1.0285504 0.50085144 -508.00313 0 1258200 -508.00313 -508.00313 0.20813257 0.15567295 0.065039179 0.40368557 -508.00313 0 1258300 -508.00313 -508.00313 9.4981844e-06 0.00013796885 5.9664279e-05 -0.00016913858 -508.00313 0 1258400 -508.00313 -508.00313 -2.5614235e-07 -2.6867982e-07 1.4010007e-07 -6.398473e-07 -508.00313 0 1258500 -508.00313 -508.00313 7.778637e-10 -1.1525568e-08 3.6519939e-09 1.0207166e-08 -508.00313 0 1258579 -508.00313 -508.00313 -3.0653736e-09 -3.1309727e-09 -3.8310411e-09 -2.2341069e-09 -508.00313 0 Loop time of 1.30584 on 1 procs for 796 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 = -508.00196407 -508.003130159 -508.003130159 Force two-norm initial, final = 0.397997 4.8889e-12 Force max component initial, final = 0.361698 3.02438e-12 Final line search alpha, max atom move = 1 3.02438e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0804 | 1.0804 | 1.0804 | 0.0 | 82.74 Neigh | 0.067595 | 0.067595 | 0.067595 | 0.0 | 5.18 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 2.18 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.07 Other | | 0.1282 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258579 -507.94951 -507.94951 94.658501 -173.60637 -118.41781 575.99968 -507.94951 0 1258600 -507.95094 -507.95094 32.834594 70.247475 12.739792 15.516515 -507.95094 0 1258700 -507.95115 -507.95115 -0.073058309 -0.11230775 0.14625374 -0.25312092 -507.95115 0 1258800 -507.95115 -507.95115 0.098851264 0.065756348 0.59422034 -0.3634229 -507.95115 0 1258900 -507.95115 -507.95115 0.1267262 0.57011105 0.14827289 -0.33820535 -507.95115 0 1259000 -507.95115 -507.95115 0.01197294 0.014750722 0.011025418 0.01014268 -507.95115 0 1259013 -507.95115 -507.95115 -0.01526743 -0.031022931 0.052145463 -0.066924823 -507.95115 0 Loop time of 0.50602 on 1 procs for 434 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 = -507.949511544 -507.951148929 -507.951148929 Force two-norm initial, final = 0.51185 7.14101e-05 Force max component initial, final = 0.454706 5.28263e-05 Final line search alpha, max atom move = 1 5.28263e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42696 | 0.42696 | 0.42696 | 0.0 | 84.38 Neigh | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.91 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 2.91 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04396 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259013 -507.88181 -507.88181 45.747234 -340.50748 -115.43348 593.18267 -507.88181 0 1259100 -507.88341 -507.88341 -2.8034641 -3.5566532 -3.2807569 -1.5729821 -507.88341 0 1259200 -507.88341 -507.88341 -0.12079036 -1.2194318 -1.5990131 2.4560738 -507.88341 0 1259300 -507.88341 -507.88341 -0.25209447 -1.5972204 -1.3092674 2.1502044 -507.88341 0 1259400 -507.88341 -507.88341 0.063259191 0.038982774 0.1025523 0.048242496 -507.88341 0 1259405 -507.88341 -507.88341 -0.0062159982 -0.010089921 0.0091940453 -0.017752119 -507.88341 0 Loop time of 0.828679 on 1 procs for 392 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.881810866 -507.883411573 -507.883411573 Force two-norm initial, final = 0.573049 3.96471e-05 Force max component initial, final = 0.468347 1.40142e-05 Final line search alpha, max atom move = 1 1.40142e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72005 | 0.72005 | 0.72005 | 0.0 | 86.89 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 2.27 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 3.97 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.05 Other | | 0.05641 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259405 -507.79862 -507.79862 -7.1819121 -482.79822 -110.6461 571.89858 -507.79862 0 1259500 -507.80008 -507.80008 13.641676 4.4705552 31.868813 4.5856587 -507.80008 0 1259600 -507.80008 -507.80008 0.34060795 1.624329 3.1065612 -3.7090663 -507.80008 0 1259700 -507.80008 -507.80008 0.022156542 0.14720135 -0.19348157 0.11274985 -507.80008 0 1259800 -507.80008 -507.80008 0.0052212034 0.005205221 0.0039119184 0.006546471 -507.80008 0 1259900 -507.80008 -507.80008 -5.1716837e-06 -4.6797783e-06 -9.4856056e-06 -1.3496674e-06 -507.80008 0 1260000 -507.80008 -507.80008 -1.0613842e-08 1.9918582e-08 -1.0776295e-08 -4.0983814e-08 -507.80008 0 1260100 -507.80008 -507.80008 1.1986478e-08 2.9852926e-08 8.9330816e-09 -2.8265731e-09 -507.80008 0 1260196 -507.80008 -507.80008 -2.2041096e-10 -3.9215324e-09 1.1433272e-09 2.1169723e-09 -507.80008 0 Loop time of 1.2062 on 1 procs for 791 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.798620717 -507.800080654 -507.800080654 Force two-norm initial, final = 0.619335 6.56446e-12 Force max component initial, final = 0.451598 3.09755e-12 Final line search alpha, max atom move = 1 3.09755e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 84.13 Neigh | 0.038694 | 0.038694 | 0.038694 | 0.0 | 3.21 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1153 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260196 -507.7026 -507.7026 -14.375034 -568.38886 -97.115356 622.37911 -507.7026 0 1260200 -507.70381 -507.70381 299.17833 169.3469 681.62481 46.563278 -507.70381 0 1260300 -507.70437 -507.70437 -98.603686 -102.24698 -96.629172 -96.934911 -507.70437 0 1260400 -507.70439 -507.70439 -2.0087458 -2.0590435 -3.4236731 -0.54352082 -507.70439 0 1260500 -507.70439 -507.70439 0.040168341 0.042148883 0.044689952 0.033666188 -507.70439 0 1260600 -507.70439 -507.70439 -0.0016585362 -0.0017911577 -0.0025532715 -0.00063117955 -507.70439 0 1260700 -507.70439 -507.70439 -1.7999305e-06 -4.782612e-07 -2.9584399e-06 -1.9630905e-06 -507.70439 0 1260800 -507.70439 -507.70439 -1.3087309e-07 1.3374193e-08 -1.8497682e-07 -2.2101665e-07 -507.70439 0 1260855 -507.70439 -507.70439 -1.0611469e-09 8.0903138e-11 -2.489917e-09 -7.7442693e-10 -507.70439 0 Loop time of 1.13365 on 1 procs for 659 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 = -507.702596789 -507.704390786 -507.704390786 Force two-norm initial, final = 0.693494 2.6489e-12 Force max component initial, final = 0.491502 1.96641e-12 Final line search alpha, max atom move = 1 1.96641e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85117 | 0.85117 | 0.85117 | 0.0 | 75.08 Neigh | 0.11349 | 0.11349 | 0.11349 | 0.0 | 10.01 Comm | 0.037069 | 0.037069 | 0.037069 | 0.0 | 3.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.06 Other | | 0.1311 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260855 -507.75521 -507.75521 -64.55326 -66.938848 250.80337 -377.5243 -507.75521 0 1260900 -507.75573 -507.75573 6.0833222 2.1915536 21.992238 -5.9338254 -507.75573 0 1261000 -507.75575 -507.75575 0.63873876 1.0927714 -1.6882631 2.511708 -507.75575 0 1261100 -507.75575 -507.75575 -1.3733035 -1.5507367 1.7408494 -4.3100231 -507.75575 0 1261200 -507.75575 -507.75575 1.8118804 1.5468802 2.5725952 1.3161656 -507.75575 0 1261300 -507.75575 -507.75575 0.0016002359 -0.0031000887 0.0036148219 0.0042859744 -507.75575 0 1261400 -507.75575 -507.75575 1.8154596e-05 -8.9321164e-05 -2.2005161e-05 0.00016579011 -507.75575 0 1261500 -507.75575 -507.75575 5.6565723e-08 2.2798062e-07 -1.1730141e-07 5.9017959e-08 -507.75575 0 1261574 -507.75575 -507.75575 -1.1102935e-08 -8.315031e-09 -8.2845945e-09 -1.6709179e-08 -507.75575 0 Loop time of 1.3233 on 1 procs for 719 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.755213968 -507.755747517 -507.755747517 Force two-norm initial, final = 0.373428 2.54186e-11 Force max component initial, final = 0.298168 1.31976e-11 Final line search alpha, max atom move = 1 1.31976e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 86.46 Neigh | 0.016358 | 0.016358 | 0.016358 | 0.0 | 1.24 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 2.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1247 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261574 -507.65848 -507.65848 -14.980633 -609.24554 -87.049545 651.35318 -507.65848 0 1261600 -507.66036 -507.66036 -1.5623304 -57.412196 79.970289 -27.245084 -507.66036 0 1261700 -507.66051 -507.66051 -3.8168788 5.21321 -1.7212453 -14.942601 -507.66051 0 1261800 -507.66052 -507.66052 1.8078751 0.13413999 3.9750018 1.3144836 -507.66052 0 1261900 -507.66052 -507.66052 0.69940815 1.1100612 0.48355795 0.50460526 -507.66052 0 1262000 -507.66052 -507.66052 -0.067202715 -0.096782031 -0.28503783 0.18021171 -507.66052 0 1262100 -507.66052 -507.66052 -0.003249126 -0.0013311058 -0.013292622 0.0048763497 -507.66052 0 1262200 -507.66052 -507.66052 -8.3921896e-07 -1.1170811e-05 -1.4185e-07 8.7950036e-06 -507.66052 0 1262300 -507.66052 -507.66052 -3.4335536e-07 -3.5612143e-07 -3.1675794e-07 -3.5718671e-07 -507.66052 0 1262400 -507.66052 -507.66052 -6.5003849e-09 -2.9326463e-09 8.8704321e-09 -2.5438941e-08 -507.66052 0 1262478 -507.66052 -507.66052 -3.3009498e-09 -1.5327811e-09 -6.2053172e-09 -2.1647512e-09 -507.66052 0 Loop time of 1.23356 on 1 procs for 904 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 = -507.658481092 -507.660515683 -507.660515683 Force two-norm initial, final = 0.731998 6.46403e-12 Force max component initial, final = 0.514387 4.90073e-12 Final line search alpha, max atom move = 1 4.90073e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 87.50 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 1.63 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 2.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.08 Other | | 0.1065 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262478 -507.5654 -507.5654 47.683579 -546.29034 -87.667134 777.00822 -507.5654 0 1262500 -507.56803 -507.56803 -0.23847156 11.461312 -5.657813 -6.518914 -507.56803 0 1262600 -507.56828 -507.56828 -13.869645 -14.573171 -20.38642 -6.6493436 -507.56828 0 1262700 -507.56828 -507.56828 -0.05530158 -0.5001728 1.0851248 -0.7508567 -507.56828 0 1262800 -507.56828 -507.56828 0.0011980858 0.0029888815 0.0075934879 -0.0069881119 -507.56828 0 1262900 -507.56828 -507.56828 3.983281e-07 9.0431227e-06 5.3645686e-06 -1.3212707e-05 -507.56828 0 1262996 -507.56828 -507.56828 -1.638843e-08 -1.7139709e-08 -3.0583588e-08 -1.4419934e-09 -507.56828 0 Loop time of 1.21184 on 1 procs for 518 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 = -507.565395236 -507.568284785 -507.568284785 Force two-norm initial, final = 0.785193 2.93755e-11 Force max component initial, final = 0.613697 2.41588e-11 Final line search alpha, max atom move = 1 2.41588e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 84.75 Neigh | 0.080822 | 0.080822 | 0.080822 | 0.0 | 6.67 Comm | 0.030526 | 0.030526 | 0.030526 | 0.0 | 2.52 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.07271 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262996 -507.4821 -507.4821 13.400539 -536.57911 -105.97534 682.75607 -507.4821 0 1263000 -507.48362 -507.48362 -488.68917 -328.15667 -670.72085 -467.18999 -507.48362 0 1263100 -507.48437 -507.48437 2.9236852 11.438728 2.7876421 -5.4553144 -507.48437 0 1263200 -507.48438 -507.48438 2.5873532 3.5894321 0.29831669 3.8743108 -507.48438 0 1263300 -507.48438 -507.48438 -0.016138031 -1.1087716 2.456872 -1.3965145 -507.48438 0 1263400 -507.48438 -507.48438 0.066542347 -0.12163572 0.17303188 0.14823088 -507.48438 0 1263500 -507.48438 -507.48438 -0.005724991 -0.0055950319 -0.0038341252 -0.0077458158 -507.48438 0 1263512 -507.48438 -507.48438 -0.0040225358 -0.0032847164 -0.0039425135 -0.0048403774 -507.48438 0 Loop time of 1.05395 on 1 procs for 516 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.482097145 -507.484378562 -507.484378562 Force two-norm initial, final = 0.718935 7.16917e-06 Force max component initial, final = 0.539369 3.82341e-06 Final line search alpha, max atom move = 1 3.82341e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88589 | 0.88589 | 0.88589 | 0.0 | 84.05 Neigh | 0.040937 | 0.040937 | 0.040937 | 0.0 | 3.88 Comm | 0.030972 | 0.030972 | 0.030972 | 0.0 | 2.94 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.09541 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263512 -507.40912 -507.40912 6.9394228 -439.17396 -104.13557 564.12779 -507.40912 0 1263600 -507.41069 -507.41069 -14.439785 -3.3085765 -24.497313 -15.513464 -507.41069 0 1263700 -507.41071 -507.41071 -0.88016273 -1.2295331 -0.72431466 -0.68664046 -507.41071 0 1263800 -507.41071 -507.41071 0.28644278 0.33688722 0.30526719 0.21717393 -507.41071 0 1263900 -507.41071 -507.41071 4.4908275e-05 -0.0015890292 0.0016573895 6.6364548e-05 -507.41071 0 1264000 -507.41071 -507.41071 2.0665775e-07 1.6174034e-07 2.2245051e-07 2.3578242e-07 -507.41071 0 1264055 -507.41071 -507.41071 1.7244007e-09 1.6029705e-08 -9.9515139e-09 -9.049892e-10 -507.41071 0 Loop time of 0.752436 on 1 procs for 543 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 = -507.409123919 -507.410707784 -507.410707784 Force two-norm initial, final = 0.594645 1.74739e-11 Force max component initial, final = 0.445734 1.26691e-11 Final line search alpha, max atom move = 1 1.26691e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63203 | 0.63203 | 0.63203 | 0.0 | 84.00 Neigh | 0.033253 | 0.033253 | 0.033253 | 0.0 | 4.42 Comm | 0.0214 | 0.0214 | 0.0214 | 0.0 | 2.84 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06497 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264055 -507.34909 -507.34909 30.166085 -277.27965 -89.162055 456.93997 -507.34909 0 1264100 -507.35007 -507.35007 0.66914319 -30.297855 53.769396 -21.464111 -507.35007 0 1264200 -507.35012 -507.35012 0.027851102 0.072405077 -0.35949452 0.37064275 -507.35012 0 1264300 -507.35012 -507.35012 0.020632746 0.035122983 0.099361377 -0.07258612 -507.35012 0 1264400 -507.35012 -507.35012 0.35129471 0.59317764 0.268527 0.19217948 -507.35012 0 1264500 -507.35012 -507.35012 0.0066043482 0.00044492495 0.0022133593 0.01715476 -507.35012 0 1264600 -507.35012 -507.35012 1.5900081e-06 4.9242111e-05 -3.8640211e-05 -5.8318758e-06 -507.35012 0 1264700 -507.35012 -507.35012 8.0985752e-07 3.9623952e-07 6.2985018e-07 1.4034829e-06 -507.35012 0 1264785 -507.35012 -507.35012 -2.0278384e-07 -1.6898177e-08 3.4362978e-07 -9.3508312e-07 -507.35012 0 Loop time of 1.68176 on 1 procs for 730 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.349087042 -507.35011612 -507.35011612 Force two-norm initial, final = 0.448805 7.90414e-10 Force max component initial, final = 0.361098 7.38924e-10 Final line search alpha, max atom move = 1 7.38924e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 84.19 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 1.77 Comm | 0.084831 | 0.084831 | 0.084831 | 0.0 | 5.04 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.05 Other | | 0.1503 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264785 -507.30484 -507.30484 64.730791 -101.66579 -64.114888 359.97306 -507.30484 0 1264800 -507.30536 -507.30536 12.258615 13.744249 16.225928 6.8056692 -507.30536 0 1264900 -507.30544 -507.30544 0.20524963 0.073802881 0.25834512 0.28360088 -507.30544 0 1265000 -507.30544 -507.30544 -0.0043223923 0.0039304569 -0.0056754181 -0.011222216 -507.30544 0 1265100 -507.30544 -507.30544 -0.000224891 -0.00020597106 -0.00017416679 -0.00029453517 -507.30544 0 1265200 -507.30544 -507.30544 1.8379845e-08 3.1565221e-08 1.6910449e-08 6.6638656e-09 -507.30544 0 1265300 -507.30544 -507.30544 3.3935577e-09 1.6674798e-09 -3.4688727e-08 4.3201921e-08 -507.30544 0 1265385 -507.30544 -507.30544 1.2826634e-09 2.8728446e-09 3.6127254e-09 -2.6375797e-09 -507.30544 0 Loop time of 1.42401 on 1 procs for 600 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 = -507.304841398 -507.305437859 -507.305437859 Force two-norm initial, final = 0.316216 4.70542e-12 Force max component initial, final = 0.284512 2.85579e-12 Final line search alpha, max atom move = 1 2.85579e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 88.75 Neigh | 0.025992 | 0.025992 | 0.025992 | 0.0 | 1.83 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 2.58 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.09652 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265385 -507.27785 -507.27785 72.530414 5.1085144 -34.525529 247.00826 -507.27785 0 1265400 -507.27804 -507.27804 -6.6524918 5.9229316 8.3204319 -34.200839 -507.27804 0 1265500 -507.27809 -507.27809 -0.85158393 -0.99958969 0.12721931 -1.6823814 -507.27809 0 1265600 -507.27809 -507.27809 -3.0355575 -2.7822735 -2.9881628 -3.3362362 -507.27809 0 1265700 -507.27809 -507.27809 -1.0157861 -1.5894025 -1.0356629 -0.42229277 -507.27809 0 1265800 -507.27809 -507.27809 0.82756067 0.46546782 1.336782 0.68043221 -507.27809 0 1265900 -507.27809 -507.27809 0.13997363 0.27082265 -0.15408141 0.30317964 -507.27809 0 1266000 -507.27809 -507.27809 0.0076976613 0.087989939 0.013416173 -0.078313128 -507.27809 0 1266100 -507.27809 -507.27809 0.0028487327 0.0027481951 0.002951972 0.0028460309 -507.27809 0 1266200 -507.27809 -507.27809 -1.6891272e-07 7.2174803e-07 1.1761515e-06 -2.4046377e-06 -507.27809 0 1266300 -507.27809 -507.27809 -1.0723417e-08 -5.4070225e-08 4.2023859e-08 -2.0123884e-08 -507.27809 0 1266325 -507.27809 -507.27809 -1.5037949e-09 3.1677044e-09 -4.5177711e-09 -3.1613181e-09 -507.27809 0 Loop time of 1.761 on 1 procs for 940 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 = -507.277847449 -507.278089651 -507.278089651 Force two-norm initial, final = 0.206193 5.30594e-12 Force max component initial, final = 0.195257 3.57167e-12 Final line search alpha, max atom move = 1 3.57167e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 82.96 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 6.28 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 1.80 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1565 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266325 -507.26759 -507.26759 46.323125 35.157948 -5.8098073 109.62123 -507.26759 0 1266400 -507.26762 -507.26762 2.1165733 3.0655359 1.7879792 1.4962048 -507.26762 0 1266500 -507.26763 -507.26763 1.3992848 1.6284884 1.5147676 1.0545984 -507.26763 0 1266600 -507.26763 -507.26763 1.7608611 1.7439518 2.9612593 0.5773723 -507.26763 0 1266700 -507.26763 -507.26763 0.12884266 5.2557705 -4.7286014 -0.14064109 -507.26763 0 1266800 -507.26763 -507.26763 0.03949877 -0.010857016 0.063912718 0.065440607 -507.26763 0 1266900 -507.26763 -507.26763 -0.0088145003 -0.0088254069 -0.013838406 -0.0037796881 -507.26763 0 1267000 -507.26763 -507.26763 5.1592646e-05 6.6802593e-05 6.0157666e-05 2.7817681e-05 -507.26763 0 1267100 -507.26763 -507.26763 -2.6866121e-09 -2.8351329e-08 -1.4551958e-08 3.484345e-08 -507.26763 0 1267192 -507.26763 -507.26763 1.6931704e-09 -7.9200604e-09 8.3193211e-09 4.6802506e-09 -507.26763 0 Loop time of 1.87287 on 1 procs for 867 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.2675938 -507.267626661 -507.267626661 Force two-norm initial, final = 0.0929831 1.14047e-11 Force max component initial, final = 0.0866643 6.57748e-12 Final line search alpha, max atom move = 1 6.57748e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 88.95 Neigh | 0.0042183 | 0.0042183 | 0.0042183 | 0.0 | 0.23 Comm | 0.042722 | 0.042722 | 0.042722 | 0.0 | 2.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.1589 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267192 -507.27432 -507.27432 14.632127 62.581739 19.590093 -38.275452 -507.27432 0 1267200 -507.27436 -507.27436 -7.4110314 1.5497032 0.84482793 -24.627625 -507.27436 0 1267300 -507.27437 -507.27437 -0.81094001 -0.6694293 -0.9555087 -0.80788202 -507.27437 0 1267400 -507.27437 -507.27437 -0.27439318 -0.081690116 -0.34156666 -0.39992275 -507.27437 0 1267500 -507.27437 -507.27437 -0.077162859 -0.13012049 -0.060669371 -0.040698712 -507.27437 0 1267600 -507.27437 -507.27437 0.00078244383 -0.0044708851 0.019717769 -0.012899552 -507.27437 0 1267700 -507.27437 -507.27437 1.3601976e-05 2.5260978e-05 -5.9910325e-06 2.1535983e-05 -507.27437 0 1267800 -507.27437 -507.27437 1.4690707e-06 1.7197879e-06 1.8285897e-06 8.5883458e-07 -507.27437 0 1267900 -507.27437 -507.27437 2.1447909e-08 1.4543693e-08 3.2006978e-08 1.7793057e-08 -507.27437 0 1268000 -507.27437 -507.27437 -3.7679222e-09 -4.5114752e-09 -5.8984229e-09 -8.9386856e-10 -507.27437 0 1268100 -507.27437 -507.27437 -2.5720022e-09 -1.0772585e-09 -5.4190002e-09 -1.2197481e-09 -507.27437 0 1268126 -507.27437 -507.27437 6.7986879e-10 2.3912453e-09 -3.587766e-09 3.236127e-09 -507.27437 0 Loop time of 1.99899 on 1 procs for 934 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 = -507.274316725 -507.274369657 -507.274369657 Force two-norm initial, final = 0.0693281 4.56641e-12 Force max component initial, final = 0.0494786 2.83654e-12 Final line search alpha, max atom move = 1 2.83654e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 87.92 Neigh | 0.0068614 | 0.0068614 | 0.0068614 | 0.0 | 0.34 Comm | 0.088943 | 0.088943 | 0.088943 | 0.0 | 4.45 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.05 Other | | 0.1443 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268126 -507.29995 -507.29995 -13.866283 108.08525 41.024642 -190.70874 -507.29995 0 1268200 -507.30025 -507.30025 -19.631031 -8.0497043 -24.768347 -26.075042 -507.30025 0 1268300 -507.30026 -507.30026 0.47461437 2.9684568 -2.6220967 1.077483 -507.30026 0 1268400 -507.30027 -507.30027 -2.1761707 -3.5871473 -1.8253697 -1.115995 -507.30027 0 1268500 -507.30027 -507.30027 0.0020006998 0.027167687 -0.025752458 0.0045868697 -507.30027 0 1268600 -507.30027 -507.30027 0.00033329302 0.00057900782 0.00083710702 -0.00041623578 -507.30027 0 1268700 -507.30027 -507.30027 1.0633238e-05 3.3965751e-06 1.5241719e-05 1.3261421e-05 -507.30027 0 1268800 -507.30027 -507.30027 1.5134048e-07 2.5950935e-06 -1.1070772e-06 -1.0339948e-06 -507.30027 0 1268900 -507.30027 -507.30027 -1.2866797e-07 -1.5681746e-07 -1.586522e-07 -7.0534249e-08 -507.30027 0 1268962 -507.30027 -507.30027 -4.1697655e-09 -4.6091826e-09 -4.2838816e-09 -3.6162324e-09 -507.30027 0 Loop time of 1.58479 on 1 procs for 836 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 = -507.299948433 -507.300265437 -507.300265437 Force two-norm initial, final = 0.192316 5.88417e-12 Force max component initial, final = 0.150776 3.64368e-12 Final line search alpha, max atom move = 1 3.64368e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 85.00 Neigh | 0.039295 | 0.039295 | 0.039295 | 0.0 | 2.48 Comm | 0.054888 | 0.054888 | 0.054888 | 0.0 | 3.46 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1424 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268962 -507.34521 -507.34521 -4.4127441 242.2458 59.958741 -315.44278 -507.34521 0 1269000 -507.34588 -507.34588 0.5999632 -8.8246718 2.9955436 7.6290178 -507.34588 0 1269100 -507.34594 -507.34594 -1.9039909 7.1262453 2.9921854 -15.830403 -507.34594 0 1269200 -507.34594 -507.34594 -4.8533948 -4.387214 -4.7701702 -5.4028002 -507.34594 0 1269300 -507.34594 -507.34594 1.4672194 -0.72236304 1.2432014 3.8808197 -507.34594 0 1269400 -507.34594 -507.34594 -0.59473878 -0.14894746 -0.80173758 -0.8335313 -507.34594 0 1269500 -507.34594 -507.34594 -0.00053029885 -0.0055917832 0.00070928405 0.0032916026 -507.34594 0 1269600 -507.34594 -507.34594 -4.5333221e-05 1.0898995e-05 -6.8874763e-05 -7.8023894e-05 -507.34594 0 1269700 -507.34594 -507.34594 -9.471081e-09 2.9552588e-08 -5.7864658e-08 -1.0117321e-10 -507.34594 0 1269797 -507.34594 -507.34594 3.725044e-09 -4.8290203e-09 3.4699398e-08 -1.8695246e-08 -507.34594 0 Loop time of 1.64464 on 1 procs for 835 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 = -507.345213991 -507.345942439 -507.345942439 Force two-norm initial, final = 0.337347 3.15993e-11 Force max component initial, final = 0.249367 2.74279e-11 Final line search alpha, max atom move = 1 2.74279e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 74.89 Neigh | 0.16366 | 0.16366 | 0.16366 | 0.0 | 9.95 Comm | 0.062821 | 0.062821 | 0.062821 | 0.0 | 3.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.1852 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 159 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 : 1269797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269797 -507.40862 -507.40862 18.048706 400.08484 75.744163 -421.68289 -507.40862 0 1269800 -507.40892 -507.40892 -315.77685 -690.03931 327.70505 -584.99631 -507.40892 0 1269900 -507.40985 -507.40985 2.5248556 4.2462035 -4.6537212 7.9820846 -507.40985 0 1270000 -507.40985 -507.40985 -2.5622669 -1.617145 -3.3600758 -2.70958 -507.40985 0 1270100 -507.40985 -507.40985 -0.037988555 0.025790897 -0.050934123 -0.088822439 -507.40985 0 1270200 -507.40985 -507.40985 2.5659311e-05 -3.6171377e-05 -1.2282215e-05 0.00012543153 -507.40985 0 1270300 -507.40985 -507.40985 9.3336504e-10 6.353063e-09 -4.017156e-09 4.6418813e-10 -507.40985 0 1270400 -507.40985 -507.40985 -3.7990432e-08 -4.4893148e-08 -2.0668901e-08 -4.8409246e-08 -507.40985 0 1270471 -507.40985 -507.40985 8.6469528e-09 1.1651073e-08 8.2000778e-09 6.0897073e-09 -507.40985 0 Loop time of 1.18302 on 1 procs for 674 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.408619272 -507.409846538 -507.409846538 Force two-norm initial, final = 0.485163 1.23175e-11 Force max component initial, final = 0.333306 9.20684e-12 Final line search alpha, max atom move = 1 9.20684e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 85.30 Neigh | 0.068141 | 0.068141 | 0.068141 | 0.0 | 5.76 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 1.88 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.08255 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270471 -507.48753 -507.48753 25.7908 522.26614 85.916034 -530.80977 -507.48753 0 1270500 -507.48917 -507.48917 11.958679 190.66646 -237.21678 82.426359 -507.48917 0 1270600 -507.48936 -507.48936 -3.5079466 -2.1348738 -0.66748062 -7.7214854 -507.48936 0 1270700 -507.48936 -507.48936 0.064747689 0.78193207 -1.0122802 0.42459122 -507.48936 0 1270800 -507.48936 -507.48936 -0.059769773 -0.16428555 -0.037505224 0.022481457 -507.48936 0 1270900 -507.48936 -507.48936 0.076154579 0.08657626 0.052190622 0.089696855 -507.48936 0 1271000 -507.48936 -507.48936 0.00056583631 0.00041913181 0.00065097139 0.00062740572 -507.48936 0 1271100 -507.48936 -507.48936 2.4035245e-05 1.4559147e-05 3.2449524e-05 2.5097063e-05 -507.48936 0 1271200 -507.48936 -507.48936 -6.5854639e-07 -6.8013531e-07 -7.2768569e-07 -5.6781817e-07 -507.48936 0 1271251 -507.48936 -507.48936 -1.4082613e-09 -6.1778495e-09 6.6572465e-09 -4.7041808e-09 -507.48936 0 Loop time of 0.9639 on 1 procs for 780 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 = -507.487528866 -507.489363078 -507.489363078 Force two-norm initial, final = 0.617178 2.00614e-11 Force max component initial, final = 0.419496 5.26058e-12 Final line search alpha, max atom move = 1 5.26058e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78814 | 0.78814 | 0.78814 | 0.0 | 81.77 Neigh | 0.082673 | 0.082673 | 0.082673 | 0.0 | 8.58 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 2.52 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.08 Other | | 0.0679 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271251 -507.57967 -507.57967 -16.074191 548.43511 76.658283 -673.31596 -507.57967 0 1271300 -507.58216 -507.58216 -48.317435 -39.919074 -32.086205 -72.947026 -507.58216 0 1271400 -507.58232 -507.58232 -34.946308 -45.414663 -45.944674 -13.479586 -507.58232 0 1271500 -507.58234 -507.58234 -2.1337745 -7.8861192 -9.0292985 10.514094 -507.58234 0 1271600 -507.58234 -507.58234 1.1473371 3.0749324 3.5609278 -3.1938488 -507.58234 0 1271700 -507.58234 -507.58234 0.87794256 2.0234486 0.19962547 0.4107536 -507.58234 0 1271800 -507.58234 -507.58234 0.61638701 -0.27848844 1.2836272 0.84402228 -507.58234 0 1271900 -507.58234 -507.58234 0.24510776 0.4334563 -0.11806045 0.41992744 -507.58234 0 1272000 -507.58234 -507.58234 0.18367245 0.54258918 -0.096309353 0.10473751 -507.58234 0 1272100 -507.58234 -507.58234 0.0024999324 -0.0027112163 0.0048513986 0.0053596148 -507.58234 0 1272200 -507.58234 -507.58234 -6.5764689e-06 4.073211e-06 -1.4973047e-05 -8.829571e-06 -507.58234 0 1272300 -507.58234 -507.58234 -7.2335621e-06 -1.7868146e-05 -1.0214828e-05 6.382287e-06 -507.58234 0 1272400 -507.58234 -507.58234 -3.6340896e-08 1.4096533e-08 -1.1215007e-08 -1.1190421e-07 -507.58234 0 1272497 -507.58234 -507.58234 6.0368262e-09 9.0352729e-09 1.6543324e-09 7.4208733e-09 -507.58234 0 Loop time of 2.11937 on 1 procs for 1246 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.579670216 -507.582341671 -507.582341671 Force two-norm initial, final = 0.718478 1.01059e-11 Force max component initial, final = 0.532023 7.13638e-12 Final line search alpha, max atom move = 1 7.13638e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 80.29 Neigh | 0.20809 | 0.20809 | 0.20809 | 0.0 | 9.82 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 2.28 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.06 Other | | 0.1598 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 356 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272497 -507.68337 -507.68337 -52.697041 541.40033 59.287087 -758.77854 -507.68337 0 1272500 -507.68402 -507.68402 -27.271499 -732.91144 1012.8733 -361.77636 -507.68402 0 1272600 -507.68618 -507.68618 21.840936 8.5149284 23.936821 33.071059 -507.68618 0 1272700 -507.68619 -507.68619 0.17817363 0.28255259 0.19222213 0.059746167 -507.68619 0 1272800 -507.68619 -507.68619 0.26027058 0.50751013 0.22740143 0.045900194 -507.68619 0 1272900 -507.68619 -507.68619 0.0019195103 0.0012361325 0.00032503681 0.0041973616 -507.68619 0 1273000 -507.68619 -507.68619 1.2461588e-06 1.8381436e-06 2.0150978e-06 -1.1476506e-07 -507.68619 0 1273100 -507.68619 -507.68619 -2.2308283e-08 -9.3913538e-09 -4.2458466e-08 -1.5075029e-08 -507.68619 0 1273150 -507.68619 -507.68619 2.1173188e-09 1.9944254e-09 3.8834933e-09 4.7403769e-10 -507.68619 0 Loop time of 0.754588 on 1 procs for 653 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 = -507.683365601 -507.686186175 -507.686186175 Force two-norm initial, final = 0.767589 3.81461e-12 Force max component initial, final = 0.599413 3.06738e-12 Final line search alpha, max atom move = 1 3.06738e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63818 | 0.63818 | 0.63818 | 0.0 | 84.57 Neigh | 0.031908 | 0.031908 | 0.031908 | 0.0 | 4.23 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.06237 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273150 -507.78973 -507.78973 16.362062 605.54754 70.930172 -627.39153 -507.78973 0 1273200 -507.79139 -507.79139 -24.029717 -9.1123333 -37.763889 -25.212928 -507.79139 0 1273300 -507.79144 -507.79144 0.39138858 0.14103016 0.3593784 0.67375719 -507.79144 0 1273400 -507.79144 -507.79144 0.36432697 0.14186005 0.36481525 0.58630562 -507.79144 0 1273500 -507.79144 -507.79144 0.061996849 0.076428637 0.059132312 0.050429596 -507.79144 0 1273600 -507.79144 -507.79144 -0.052993236 -0.057376724 -0.044099709 -0.057503276 -507.79144 0 1273700 -507.79144 -507.79144 -0.00065209567 0.0025847037 0.00060196265 -0.0051429534 -507.79144 0 1273800 -507.79144 -507.79144 -3.2643808e-05 2.2277235e-06 -6.8419015e-05 -3.1740132e-05 -507.79144 0 1273900 -507.79144 -507.79144 6.1196369e-06 5.1431647e-06 7.3245489e-06 5.8911972e-06 -507.79144 0 1274000 -507.79144 -507.79144 3.2351417e-09 4.6965201e-09 7.748874e-09 -2.7399688e-09 -507.79144 0 1274008 -507.79144 -507.79144 -9.691075e-09 -1.7317081e-08 6.7240724e-09 -1.8480216e-08 -507.79144 0 Loop time of 1.40658 on 1 procs for 858 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 = -507.789732484 -507.791436265 -507.791436265 Force two-norm initial, final = 0.710612 2.10987e-11 Force max component initial, final = 0.495513 1.45983e-11 Final line search alpha, max atom move = 1 1.45983e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2018 | 1.2018 | 1.2018 | 0.0 | 85.44 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 2.39 Comm | 0.041401 | 0.041401 | 0.041401 | 0.0 | 2.94 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.1286 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 39 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 : 1274008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274008 -507.88716 -507.88716 40.820659 571.74255 88.022426 -537.303 -507.88716 0 1274100 -507.88838 -507.88838 1.7690214 -19.735025 17.888978 7.1531106 -507.88838 0 1274200 -507.88839 -507.88839 2.8609675 0.43114618 1.8171355 6.3346209 -507.88839 0 1274300 -507.88839 -507.88839 0.46225141 1.2575852 -0.8404598 0.96962883 -507.88839 0 1274400 -507.88839 -507.88839 0.010105728 0.096688127 0.064494547 -0.13086549 -507.88839 0 1274500 -507.88839 -507.88839 0.0031061791 0.0033950562 0.0025332447 0.0033902365 -507.88839 0 1274600 -507.88839 -507.88839 0.00038698158 0.00020907817 0.00041414787 0.00053771869 -507.88839 0 1274700 -507.88839 -507.88839 1.3214988e-07 8.1646304e-08 2.0489561e-08 2.9431376e-07 -507.88839 0 1274800 -507.88839 -507.88839 -9.6632576e-09 4.4843304e-08 -3.7313752e-08 -3.6519324e-08 -507.88839 0 1274894 -507.88839 -507.88839 2.486492e-09 5.1974498e-09 2.9893987e-09 -7.2737239e-10 -507.88839 0 Loop time of 2.0507 on 1 procs for 886 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 = -507.887158277 -507.888392207 -507.888392207 Force two-norm initial, final = 0.639077 4.91653e-12 Force max component initial, final = 0.451513 4.10325e-12 Final line search alpha, max atom move = 1 4.10325e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8199 | 1.8199 | 1.8199 | 0.0 | 88.75 Neigh | 0.040585 | 0.040585 | 0.040585 | 0.0 | 1.98 Comm | 0.05911 | 0.05911 | 0.05911 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.13 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274894 -507.97124 -507.97124 -3.5993275 431.32666 106.98243 -549.10707 -507.97124 0 1274900 -507.97212 -507.97212 -16.245718 -38.526852 -5.7544067 -4.4558945 -507.97212 0 1275000 -507.9725 -507.9725 17.960259 -4.9420656 26.889724 31.933118 -507.9725 0 1275100 -507.97252 -507.97252 0.7618726 0.7042189 -0.48353316 2.0649321 -507.97252 0 1275200 -507.97252 -507.97252 -0.13872898 0.50033417 -0.034996458 -0.88152465 -507.97252 0 1275300 -507.97252 -507.97252 0.0027604054 0.0034748667 0.0050068014 -0.00020045193 -507.97252 0 1275400 -507.97252 -507.97252 -5.8928955e-06 -1.0572739e-05 -4.6938442e-06 -2.4121032e-06 -507.97252 0 1275500 -507.97252 -507.97252 2.141048e-07 8.3294264e-07 -9.1951314e-08 -9.8676932e-08 -507.97252 0 1275600 -507.97252 -507.97252 9.7958959e-10 -2.3572532e-09 8.9838132e-10 4.3976406e-09 -507.97252 0 1275601 -507.97252 -507.97252 5.607192e-09 2.4611149e-08 1.2510018e-08 -2.0299591e-08 -507.97252 0 Loop time of 1.72541 on 1 procs for 707 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 = -507.971237051 -507.972523867 -507.972523867 Force two-norm initial, final = 0.575411 2.85436e-11 Force max component initial, final = 0.433609 1.94291e-11 Final line search alpha, max atom move = 1 1.94291e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 79.80 Neigh | 0.1261 | 0.1261 | 0.1261 | 0.0 | 7.31 Comm | 0.047652 | 0.047652 | 0.047652 | 0.0 | 2.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.05 Other | | 0.1737 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 106 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 : 1275601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275601 -508.04085 -508.04085 -64.490038 242.92759 130.31409 -566.7118 -508.04085 0 1275700 -508.04216 -508.04216 -20.132794 -9.7794867 -13.278425 -37.34047 -508.04216 0 1275800 -508.04219 -508.04219 0.24608173 -1.6901068 4.6320872 -2.2037352 -508.04219 0 1275900 -508.04219 -508.04219 1.0571428 0.49866826 2.5772944 0.095465864 -508.04219 0 1276000 -508.04219 -508.04219 0.36995697 0.66348095 0.28490042 0.16148955 -508.04219 0 1276100 -508.04219 -508.04219 0.0076645914 -0.015874695 -0.010792459 0.049660928 -508.04219 0 1276200 -508.04219 -508.04219 -0.00017390006 -0.0003347398 -0.00013704586 -4.9914526e-05 -508.04219 0 1276300 -508.04219 -508.04219 -5.3749934e-06 -2.8141732e-06 -3.5564132e-06 -9.7543936e-06 -508.04219 0 1276400 -508.04219 -508.04219 2.6333286e-08 1.0884085e-08 4.8516224e-08 1.9599549e-08 -508.04219 0 1276500 -508.04219 -508.04219 -3.2104593e-09 -3.40022e-09 -3.7223274e-09 -2.5088305e-09 -508.04219 0 1276510 -508.04219 -508.04219 -1.9774112e-09 -2.8523031e-09 -5.5089875e-10 -2.5290316e-09 -508.04219 0 Loop time of 1.40423 on 1 procs for 909 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 = -508.040851725 -508.042191507 -508.042191507 Force two-norm initial, final = 0.517341 4.63398e-12 Force max component initial, final = 0.44747 2.2516e-12 Final line search alpha, max atom move = 1 2.2516e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 85.37 Neigh | 0.092433 | 0.092433 | 0.092433 | 0.0 | 6.58 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.07 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.07 Other | | 0.08278 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276510 -508.09502 -508.09502 -103.04276 33.614331 147.32253 -490.06514 -508.09502 0 1276600 -508.09598 -508.09598 16.925312 15.213768 -3.4232356 38.985403 -508.09598 0 1276700 -508.096 -508.096 2.514826 4.5225885 7.1223321 -4.1004428 -508.096 0 1276800 -508.096 -508.096 -0.49824282 -1.0671655 -2.0851232 1.6575602 -508.096 0 1276900 -508.096 -508.096 0.86942651 1.0788836 1.6791613 -0.14976543 -508.096 0 1277000 -508.096 -508.096 -0.53995153 -0.20711294 -0.28676414 -1.1259775 -508.096 0 1277100 -508.096 -508.096 -0.086580121 -0.23064701 -0.1906216 0.16152825 -508.096 0 1277200 -508.096 -508.096 0.53626695 -0.071637541 0.27768603 1.4027524 -508.096 0 1277300 -508.096 -508.096 0.0097034551 0.015030263 0.0081842655 0.0058958365 -508.096 0 1277400 -508.096 -508.096 0.00054408659 0.00028905685 0.00073642105 0.00060678188 -508.096 0 1277500 -508.096 -508.096 -1.1829525e-07 -1.219836e-07 -6.892095e-08 -1.6398119e-07 -508.096 0 1277600 -508.096 -508.096 -2.7754705e-08 -7.0956165e-09 -7.544748e-08 -7.2101896e-10 -508.096 0 1277700 -508.096 -508.096 5.1896991e-09 -7.9518516e-10 1.6724509e-08 -3.6022699e-10 -508.096 0 1277750 -508.096 -508.096 2.9147139e-10 7.0442889e-10 4.1643975e-10 -2.4645446e-10 -508.096 0 Loop time of 2.62619 on 1 procs for 1240 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.095023897 -508.095997352 -508.095997352 Force two-norm initial, final = 0.422266 1.55128e-12 Force max component initial, final = 0.386902 5.56051e-13 Final line search alpha, max atom move = 1 5.56051e-13 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1222 | 2.1222 | 2.1222 | 0.0 | 80.81 Neigh | 0.21944 | 0.21944 | 0.21944 | 0.0 | 8.36 Comm | 0.099094 | 0.099094 | 0.099094 | 0.0 | 3.77 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.05 Other | | 0.1839 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277750 -508.1314 -508.1314 -116.37449 -184.15684 141.50653 -306.47315 -508.1314 0 1277800 -508.13176 -508.13176 14.361961 33.33166 -13.40266 23.156883 -508.13176 0 1277900 -508.13177 -508.13177 -0.38917789 0.1265773 -0.55057067 -0.74354029 -508.13177 0 1278000 -508.13177 -508.13177 0.0048227551 -0.028210381 -0.023572952 0.066251598 -508.13177 0 1278100 -508.13177 -508.13177 0.011027948 0.0035587521 0.015120774 0.014404317 -508.13177 0 1278200 -508.13177 -508.13177 7.7928119e-07 2.516984e-06 3.8468527e-06 -4.0259931e-06 -508.13177 0 1278300 -508.13177 -508.13177 2.7962342e-09 1.4251326e-09 -1.6303027e-08 2.3266597e-08 -508.13177 0 1278366 -508.13177 -508.13177 3.0354522e-09 -9.9584417e-09 1.2557079e-08 6.5077187e-09 -508.13177 0 Loop time of 0.886794 on 1 procs for 616 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 = -508.131395115 -508.131767694 -508.131767694 Force two-norm initial, final = 0.312283 1.3806e-11 Force max component initial, final = 0.241927 9.91064e-12 Final line search alpha, max atom move = 1 9.91064e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 90.07 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 1.27 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 2.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.05761 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278366 -508.14796 -508.14796 -126.28219 -409.93305 112.59833 -81.51186 -508.14796 0 1278400 -508.14802 -508.14802 -4.7579297 -1.7143038 -13.926467 1.3669821 -508.14802 0 1278500 -508.14802 -508.14802 -0.45316823 -0.70949826 -5.07238 4.4223736 -508.14802 0 1278600 -508.14802 -508.14802 -1.7158215 -2.3869907 -0.089793157 -2.6706808 -508.14802 0 1278700 -508.14802 -508.14802 -0.3961659 -0.32496767 -0.78341162 -0.08011841 -508.14802 0 1278800 -508.14802 -508.14802 0.0039533839 -0.0039336137 0.020504007 -0.0047102412 -508.14802 0 1278900 -508.14802 -508.14802 1.8295808e-05 6.8893534e-05 -0.00010872537 9.4719257e-05 -508.14802 0 1279000 -508.14802 -508.14802 -6.8230442e-05 -3.638294e-05 -6.9291573e-05 -9.9016813e-05 -508.14802 0 1279100 -508.14802 -508.14802 2.4706238e-06 9.7245226e-07 5.3460111e-06 1.0934081e-06 -508.14802 0 1279195 -508.14802 -508.14802 -5.1735718e-09 -5.9097376e-09 -4.4175512e-09 -5.1934267e-09 -508.14802 0 Loop time of 1.75465 on 1 procs for 829 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 = -508.147955774 -508.148020107 -508.148020107 Force two-norm initial, final = 0.342332 1.00749e-11 Force max component initial, final = 0.323563 4.66501e-12 Final line search alpha, max atom move = 1 4.66501e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 89.58 Neigh | 0.0092225 | 0.0092225 | 0.0092225 | 0.0 | 0.53 Comm | 0.054894 | 0.054894 | 0.054894 | 0.0 | 3.13 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1177 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 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 : 1279195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279195 -508.14439 -508.14439 -113.54555 -554.72238 95.863164 118.22256 -508.14439 0 1279200 -508.14447 -508.14447 -110.58394 -267.61914 -5.8817323 -58.250943 -508.14447 0 1279300 -508.14452 -508.14452 -0.61419196 -0.84891377 -0.98660444 -0.0070576663 -508.14452 0 1279400 -508.14452 -508.14452 1.0209482 0.65843552 2.0426246 0.36178444 -508.14452 0 1279500 -508.14452 -508.14452 -0.050466444 -0.070453687 -0.086080996 0.0051353497 -508.14452 0 1279600 -508.14452 -508.14452 0.0017520102 0.00053543936 0.0012151277 0.0035054635 -508.14452 0 1279700 -508.14452 -508.14452 0.00013341926 0.00024309477 4.3743957e-05 0.00011341907 -508.14452 0 1279800 -508.14452 -508.14452 4.0127048e-07 1.6975686e-07 6.6539504e-07 3.6865956e-07 -508.14452 0 1279894 -508.14452 -508.14452 -2.0954122e-08 -2.7761856e-08 -7.8946188e-09 -2.7205892e-08 -508.14452 0 Loop time of 1.30535 on 1 procs for 699 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 = -508.144387812 -508.144519275 -508.144519275 Force two-norm initial, final = 0.455496 3.25846e-11 Force max component initial, final = 0.437811 2.1915e-11 Final line search alpha, max atom move = 1 2.1915e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 89.71 Neigh | 0.0048201 | 0.0048201 | 0.0048201 | 0.0 | 0.37 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 2.99 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.08948 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279894 -508.12089 -508.12089 -100.31157 -615.93629 88.337107 226.66446 -508.12089 0 1279900 -508.1211 -508.1211 -86.40925 -80.363488 -31.145427 -147.71883 -508.1211 0 1280000 -508.12115 -508.12115 -4.1270914 1.7724351 -9.8374693 -4.31624 -508.12115 0 1280100 -508.12116 -508.12116 -0.08940331 -0.54162541 3.8017573 -3.5283418 -508.12116 0 1280200 -508.12116 -508.12116 1.7004202 3.3976904 1.4368038 0.26676626 -508.12116 0 1280300 -508.12116 -508.12116 -0.030819956 0.077977236 0.05442608 -0.22486318 -508.12116 0 1280400 -508.12116 -508.12116 -0.032741516 -0.038895397 -0.035892693 -0.023436459 -508.12116 0 1280500 -508.12116 -508.12116 -0.00036696033 0.0018895356 -0.0014921555 -0.0014982611 -508.12116 0 1280600 -508.12116 -508.12116 -8.0924076e-05 -7.9362547e-05 -8.4013339e-05 -7.9396342e-05 -508.12116 0 1280700 -508.12116 -508.12116 4.1856238e-08 -7.8486824e-08 3.5775213e-08 1.6828032e-07 -508.12116 0 1280800 -508.12116 -508.12116 -2.6887947e-09 -2.9073662e-09 -2.7048661e-10 -4.8885314e-09 -508.12116 0 1280844 -508.12116 -508.12116 5.2932507e-09 4.7340285e-09 4.9880394e-09 6.1576843e-09 -508.12116 0 Loop time of 1.57826 on 1 procs for 950 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.120892785 -508.121158091 -508.121158091 Force two-norm initial, final = 0.526078 7.65486e-12 Force max component initial, final = 0.486099 4.85893e-12 Final line search alpha, max atom move = 1 4.85893e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.3887 | 1.3887 | 0.0 | 87.99 Neigh | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.98 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 2.46 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.07 Other | | 0.1339 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1280844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280844 -508.07691 -508.07691 -101.45003 -647.35464 88.472004 254.53254 -508.07691 0 1280900 -508.0772 -508.0772 3.0244906 -2.5935002 9.1219993 2.5449726 -508.0772 0 1281000 -508.0772 -508.0772 -0.65945588 0.1388368 -1.601505 -0.5156995 -508.0772 0 1281100 -508.0772 -508.0772 0.67004465 0.32669228 0.82917201 0.85426967 -508.0772 0 1281200 -508.0772 -508.0772 -0.081914871 -1.5092826 -0.55386109 1.817399 -508.0772 0 1281300 -508.0772 -508.0772 -7.1195609e-06 -0.00012414546 6.3951794e-05 3.8834985e-05 -508.0772 0 1281400 -508.0772 -508.0772 5.2674359e-06 4.4554735e-06 2.5554684e-05 -1.4207849e-05 -508.0772 0 1281500 -508.0772 -508.0772 -3.2161856e-07 -2.3764228e-07 -3.0372877e-07 -4.2348464e-07 -508.0772 0 1281600 -508.0772 -508.0772 1.1786817e-09 -7.4677212e-09 3.0209879e-09 7.9827783e-09 -508.0772 0 1281655 -508.0772 -508.0772 -7.3783978e-09 -3.4457276e-09 -1.268752e-08 -6.001946e-09 -508.0772 0 Loop time of 1.52695 on 1 procs for 811 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.076905491 -508.07719946 -508.07719946 Force two-norm initial, final = 0.557102 1.18332e-11 Force max component initial, final = 0.510876 1.00111e-11 Final line search alpha, max atom move = 1 1.00111e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 87.04 Neigh | 0.0096161 | 0.0096161 | 0.0096161 | 0.0 | 0.63 Comm | 0.030476 | 0.030476 | 0.030476 | 0.0 | 2.00 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.06 Other | | 0.1567 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1281655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281655 -508.01246 -508.01246 -74.948713 -630.82819 105.24458 300.73747 -508.01246 0 1281700 -508.01282 -508.01282 13.639806 59.238392 -18.407687 0.088712332 -508.01282 0 1281800 -508.01283 -508.01283 -0.063225978 -0.20559468 0.45059583 -0.43467908 -508.01283 0 1281900 -508.01283 -508.01283 -0.037852042 -0.050767199 -0.056347155 -0.0064417712 -508.01283 0 1282000 -508.01283 -508.01283 -0.092642255 -0.11605071 -0.08996701 -0.071909044 -508.01283 0 1282100 -508.01283 -508.01283 -0.029241737 -0.019323162 -0.030457787 -0.037944263 -508.01283 0 1282200 -508.01283 -508.01283 -7.5313313e-06 -0.00013676123 0.00023535622 -0.00012118898 -508.01283 0 1282300 -508.01283 -508.01283 -3.825647e-08 3.3819588e-08 -6.4908217e-08 -8.3680782e-08 -508.01283 0 1282400 -508.01283 -508.01283 -3.2958572e-08 -4.720391e-08 -3.2854766e-08 -1.8817041e-08 -508.01283 0 1282473 -508.01283 -508.01283 6.6548235e-09 6.0826286e-09 8.6802575e-09 5.2015845e-09 -508.01283 0 Loop time of 1.4671 on 1 procs for 818 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 = -508.012459662 -508.01282706 -508.01282706 Force two-norm initial, final = 0.562819 1.28586e-11 Force max component initial, final = 0.497813 6.849e-12 Final line search alpha, max atom move = 1 6.849e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 86.74 Neigh | 0.0096192 | 0.0096192 | 0.0096192 | 0.0 | 0.66 Comm | 0.038207 | 0.038207 | 0.038207 | 0.0 | 2.60 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.06 Other | | 0.1456 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282473 -507.93217 -507.93217 30.888819 -503.81366 132.89664 463.58347 -507.93217 0 1282500 -507.93292 -507.93292 -1.9404305 -20.497834 -82.239403 96.915945 -507.93292 0 1282600 -507.93297 -507.93297 6.6580164 8.1252128 5.3037551 6.5450812 -507.93297 0 1282700 -507.93297 -507.93297 0.82002072 0.72654984 2.8949385 -1.1614262 -507.93297 0 1282800 -507.93297 -507.93297 -1.1517742 -0.18722588 -1.3222886 -1.945808 -507.93297 0 1282900 -507.93297 -507.93297 -0.0056354864 -0.013574199 -0.072838779 0.069506518 -507.93297 0 1283000 -507.93297 -507.93297 6.4543334e-05 0.00078689735 8.8998075e-05 -0.00068226543 -507.93297 0 1283100 -507.93297 -507.93297 -6.2615608e-07 2.8179828e-07 -6.5446803e-06 4.3844138e-06 -507.93297 0 1283200 -507.93297 -507.93297 8.8913547e-08 4.4690589e-07 -1.0006411e-07 -8.0101134e-08 -507.93297 0 1283275 -507.93297 -507.93297 4.739229e-09 1.7266553e-08 -1.3999349e-08 1.0950483e-08 -507.93297 0 Loop time of 1.67736 on 1 procs for 802 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.932166355 -507.932970462 -507.932970462 Force two-norm initial, final = 0.563275 2.44504e-11 Force max component initial, final = 0.397571 1.36292e-11 Final line search alpha, max atom move = 1 1.36292e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 79.49 Neigh | 0.10006 | 0.10006 | 0.10006 | 0.0 | 5.97 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 6.09 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1406 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283275 -507.84798 -507.84798 192.45383 -273.70378 150.75753 700.30773 -507.84798 0 1283300 -507.84967 -507.84967 17.400377 -3.3813504 18.66911 36.913371 -507.84967 0 1283400 -507.8498 -507.8498 -1.0223594 -2.0191552 -0.76755829 -0.28036485 -507.8498 0 1283500 -507.8498 -507.8498 0.19888946 -0.25756463 0.10837178 0.74586124 -507.8498 0 1283600 -507.8498 -507.8498 0.055480453 0.078548315 -0.17534725 0.2632403 -507.8498 0 1283700 -507.8498 -507.8498 -0.034079747 -0.07280651 -0.015061683 -0.014371049 -507.8498 0 1283800 -507.8498 -507.8498 -0.00099456984 0.00036302253 -0.0016345961 -0.001712136 -507.8498 0 1283900 -507.8498 -507.8498 -2.808498e-06 -3.169471e-06 -9.0182906e-07 -4.3541938e-06 -507.8498 0 1284000 -507.8498 -507.8498 5.4855055e-09 1.1040788e-08 -3.7316744e-09 9.1474031e-09 -507.8498 0 1284100 -507.8498 -507.8498 1.3226414e-09 -1.1729051e-08 5.1152663e-09 1.0581709e-08 -507.8498 0 1284194 -507.8498 -507.8498 2.3721142e-09 -1.2803259e-09 -5.297347e-10 8.9264032e-09 -507.8498 0 Loop time of 1.00452 on 1 procs for 919 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 = -507.847978865 -507.849798885 -507.849798885 Force two-norm initial, final = 0.631708 7.31174e-12 Force max component initial, final = 0.552659 7.04401e-12 Final line search alpha, max atom move = 1 7.04401e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8653 | 0.8653 | 0.8653 | 0.0 | 86.14 Neigh | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.43 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 2.78 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.10 Other | | 0.08562 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284194 -507.77296 -507.77296 233.14479 -151.92592 136.97703 714.38327 -507.77296 0 1284200 -507.77424 -507.77424 0.46089145 34.104155 -66.996912 34.275431 -507.77424 0 1284300 -507.77483 -507.77483 -3.8427709 -4.2707733 0.93735675 -8.1948961 -507.77483 0 1284400 -507.77483 -507.77483 1.1059258 1.5650704 0.16762326 1.5850839 -507.77483 0 1284500 -507.77483 -507.77483 0.43181164 -0.55986125 0.39690559 1.4583906 -507.77483 0 1284600 -507.77483 -507.77483 -0.023287399 -0.048587244 -0.0070110168 -0.014263937 -507.77483 0 1284700 -507.77483 -507.77483 0.00013257185 0.00044247259 0.00015802869 -0.00020278573 -507.77483 0 1284800 -507.77483 -507.77483 1.0721148e-05 8.4856671e-06 1.1624107e-05 1.205367e-05 -507.77483 0 1284900 -507.77483 -507.77483 -2.6053491e-08 -7.3215374e-09 -1.9152308e-08 -5.1686626e-08 -507.77483 0 1284984 -507.77483 -507.77483 -2.3256887e-09 2.608222e-09 -3.2282983e-10 -9.2624583e-09 -507.77483 0 Loop time of 1.58633 on 1 procs for 790 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 = -507.772959503 -507.774831422 -507.774831422 Force two-norm initial, final = 0.613778 8.58649e-12 Force max component initial, final = 0.563871 7.31083e-12 Final line search alpha, max atom move = 1 7.31083e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4116 | 1.4116 | 1.4116 | 0.0 | 88.99 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.16 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 2.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1163 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284984 -507.71175 -507.71175 222.14537 -50.160645 115.85839 600.73837 -507.71175 0 1285000 -507.71284 -507.71284 32.105106 39.201202 37.602971 19.511147 -507.71284 0 1285100 -507.71304 -507.71304 12.782612 22.565077 -0.53770061 16.320459 -507.71304 0 1285200 -507.71305 -507.71305 -0.024554784 0.52304426 0.12646556 -0.72317417 -507.71305 0 1285300 -507.71305 -507.71305 -6.0825952e-05 -0.00066188378 0.00098626934 -0.00050686341 -507.71305 0 1285400 -507.71305 -507.71305 1.6578025e-05 2.4121728e-05 9.1066348e-06 1.6505711e-05 -507.71305 0 1285450 -507.71305 -507.71305 -7.8118272e-07 -1.5210765e-06 -2.6241515e-06 1.8016799e-06 -507.71305 0 Loop time of 0.624692 on 1 procs for 466 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 = -507.711747257 -507.713045087 -507.713045087 Force two-norm initial, final = 0.50612 2.83371e-09 Force max component initial, final = 0.474277 2.07215e-09 Final line search alpha, max atom move = 1 2.07215e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52703 | 0.52703 | 0.52703 | 0.0 | 84.37 Neigh | 0.039422 | 0.039422 | 0.039422 | 0.0 | 6.31 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 2.37 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.07 Other | | 0.0429 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285450 -507.66719 -507.66719 191.71115 37.674274 86.417035 451.04215 -507.66719 0 1285500 -507.66787 -507.66787 -12.864158 -15.305809 0.73723474 -24.023899 -507.66787 0 1285600 -507.66789 -507.66789 -1.2820602 -0.61594021 -2.3515517 -0.87868863 -507.66789 0 1285700 -507.66789 -507.66789 -1.9021631 -1.0343572 -1.6476252 -3.0245069 -507.66789 0 1285800 -507.66789 -507.66789 -0.54701287 0.14122256 -0.5012886 -1.2809726 -507.66789 0 1285900 -507.66789 -507.66789 0.13407137 0.43278298 0.11077647 -0.14134533 -507.66789 0 1285935 -507.66789 -507.66789 0.15043401 0.23812714 -0.036125017 0.2492999 -507.66789 0 Loop time of 0.775065 on 1 procs for 485 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.667193061 -507.667892639 -507.667892639 Force two-norm initial, final = 0.377946 0.000359396 Force max component initial, final = 0.356172 0.00019687 Final line search alpha, max atom move = 1 0.00019687 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64775 | 0.64775 | 0.64775 | 0.0 | 83.57 Neigh | 0.027036 | 0.027036 | 0.027036 | 0.0 | 3.49 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 3.53 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.07234 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285935 -507.64047 -507.64047 105.52385 20.342492 42.839056 253.38999 -507.64047 0 1286000 -507.64066 -507.64066 7.566041 6.6331163 -32.298382 48.363389 -507.64066 0 1286100 -507.64067 -507.64067 -0.18387683 -0.24896021 -0.12922746 -0.17344282 -507.64067 0 1286200 -507.64067 -507.64067 0.0043828047 -0.032074065 -0.02932963 0.074552109 -507.64067 0 1286300 -507.64067 -507.64067 -0.00026913336 -0.025037274 0.026202416 -0.0019725429 -507.64067 0 1286400 -507.64067 -507.64067 -1.2800952e-08 2.9229053e-08 -3.0381754e-08 -3.7250154e-08 -507.64067 0 1286500 -507.64067 -507.64067 3.5233893e-11 -2.1469728e-08 7.0590607e-09 1.4516369e-08 -507.64067 0 1286571 -507.64067 -507.64067 -1.380245e-09 -2.3089836e-10 -2.9608461e-09 -9.4899051e-10 -507.64067 0 Loop time of 1.04415 on 1 procs for 636 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 = -507.640474472 -507.640668721 -507.640668721 Force two-norm initial, final = 0.209417 3.22838e-12 Force max component initial, final = 0.200132 2.33877e-12 Final line search alpha, max atom move = 1 2.33877e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8971 | 0.8971 | 0.8971 | 0.0 | 85.92 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 2.14 Comm | 0.04726 | 0.04726 | 0.04726 | 0.0 | 4.53 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0045726 | 0.0045726 | 0.0045726 | 0.0 | 0.44 Other | | 0.07277 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286571 -507.63119 -507.63119 4.2131861 -16.347438 -8.3159263 37.302923 -507.63119 0 1286600 -507.63121 -507.63121 3.8269407 5.7046308 -14.277826 20.054017 -507.63121 0 1286700 -507.63121 -507.63121 1.4991507 4.8413492 0.68110552 -1.0250027 -507.63121 0 1286800 -507.63121 -507.63121 -4.388087 -4.2015658 -3.9768138 -4.9858814 -507.63121 0 1286900 -507.63121 -507.63121 0.15670217 -1.1678901 0.49540494 1.1425917 -507.63121 0 1287000 -507.63121 -507.63121 -0.061118021 -0.052201694 -0.075863301 -0.055289067 -507.63121 0 1287100 -507.63121 -507.63121 -3.0389656e-05 0.00013474142 -0.0001180002 -0.0001079102 -507.63121 0 1287200 -507.63121 -507.63121 1.9729388e-08 1.5696287e-09 3.1663066e-08 2.5955471e-08 -507.63121 0 1287300 -507.63121 -507.63121 -4.0182101e-09 -4.4484249e-09 -6.4391984e-09 -1.1670071e-09 -507.63121 0 1287319 -507.63121 -507.63121 -1.8833491e-09 -3.5201451e-09 4.7247366e-11 -2.1771496e-09 -507.63121 0 Loop time of 1.07786 on 1 procs for 748 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 = -507.631186929 -507.631209697 -507.631209697 Force two-norm initial, final = 0.0387088 3.80177e-12 Force max component initial, final = 0.0294657 2.7806e-12 Final line search alpha, max atom move = 1 2.7806e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91869 | 0.91869 | 0.91869 | 0.0 | 85.23 Neigh | 0.0099974 | 0.0099974 | 0.0099974 | 0.0 | 0.93 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 2.36 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.07 Other | | 0.1228 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287319 -507.64023 -507.64023 -101.37725 -53.746839 -63.025161 -187.35975 -507.64023 0 1287400 -507.6405 -507.6405 -2.7564855 6.2038972 -2.4703735 -12.00298 -507.6405 0 1287500 -507.6405 -507.6405 -0.43887366 1.9856933 -1.1434761 -2.1588381 -507.6405 0 1287600 -507.6405 -507.6405 -0.80333795 0.023112174 -1.098317 -1.334809 -507.6405 0 1287700 -507.6405 -507.6405 -0.15679792 -0.21299545 0.046631551 -0.30402985 -507.6405 0 1287800 -507.6405 -507.6405 -0.040975226 -0.10413365 0.15052173 -0.16931375 -507.6405 0 1287900 -507.6405 -507.6405 -0.0046841265 -0.0061615852 -0.003196325 -0.0046944692 -507.6405 0 1288000 -507.6405 -507.6405 -0.00012430179 -0.00015655111 -0.00011925882 -9.7095449e-05 -507.6405 0 1288100 -507.6405 -507.6405 -3.011839e-08 -3.6811675e-08 -8.6032823e-08 3.2489329e-08 -507.6405 0 1288200 -507.6405 -507.6405 1.901468e-09 7.3190628e-09 3.3444442e-09 -4.9591031e-09 -507.6405 0 Loop time of 1.39376 on 1 procs for 881 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 = -507.640233018 -507.640504207 -507.640504207 Force two-norm initial, final = 0.176253 7.6307e-12 Force max component initial, final = 0.147996 5.78087e-12 Final line search alpha, max atom move = 1 5.78087e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 87.89 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 2.31 Comm | 0.041792 | 0.041792 | 0.041792 | 0.0 | 3.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.07 Other | | 0.09374 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288200 -507.6686 -507.6686 -162.78576 -0.15218861 -111.06347 -377.14164 -507.6686 0 1288300 -507.66941 -507.66941 3.0222921 3.3744034 3.4687899 2.2236829 -507.66941 0 1288400 -507.66942 -507.66942 0.9325254 -1.4125301 2.9824889 1.2276173 -507.66942 0 1288500 -507.66942 -507.66942 -0.4365189 0.47469837 -1.0117681 -0.77248698 -507.66942 0 1288600 -507.66942 -507.66942 -0.041105823 -0.048362763 -0.098290705 0.023335998 -507.66942 0 1288700 -507.66942 -507.66942 -0.025695624 -0.011091387 -0.022568072 -0.043427413 -507.66942 0 1288718 -507.66942 -507.66942 -0.01433511 -0.026702469 -0.0055516218 -0.010751238 -507.66942 0 Loop time of 0.813136 on 1 procs for 518 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 = -507.668597558 -507.669417009 -507.669417009 Force two-norm initial, final = 0.331618 2.31711e-05 Force max component initial, final = 0.297871 2.1086e-05 Final line search alpha, max atom move = 1 2.1086e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68677 | 0.68677 | 0.68677 | 0.0 | 84.46 Neigh | 0.022233 | 0.022233 | 0.022233 | 0.0 | 2.73 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 1.98 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.08734 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288718 -507.71522 -507.71522 -176.54558 129.76708 -146.02649 -513.37732 -507.71522 0 1288800 -507.71664 -507.71664 1.4728151 35.483063 -29.123052 -1.9415654 -507.71664 0 1288900 -507.71666 -507.71666 2.6208157 -0.48399711 9.395707 -1.0492627 -507.71666 0 1289000 -507.71666 -507.71666 -0.36312584 0.63331442 -1.3227613 -0.39993068 -507.71666 0 1289100 -507.71666 -507.71666 -0.37701793 -0.13473276 -0.42031585 -0.57600517 -507.71666 0 1289200 -507.71666 -507.71666 -0.0031603859 -0.0046098457 -0.0034771973 -0.0013941146 -507.71666 0 1289261 -507.71666 -507.71666 -3.9572412e-05 0.00058845699 0.00015485122 -0.00086202545 -507.71666 0 Loop time of 0.82968 on 1 procs for 543 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 = -507.715217764 -507.716658598 -507.716658598 Force two-norm initial, final = 0.459719 8.38769e-07 Force max component initial, final = 0.40539 6.80691e-07 Final line search alpha, max atom move = 1 6.80691e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65193 | 0.65193 | 0.65193 | 0.0 | 78.58 Neigh | 0.065682 | 0.065682 | 0.065682 | 0.0 | 7.92 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 3.74 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.08036 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289261 -507.77766 -507.77766 -181.15785 235.96105 -176.95576 -602.47885 -507.77766 0 1289300 -507.77937 -507.77937 19.129802 62.904398 -17.709907 12.194916 -507.77937 0 1289400 -507.77957 -507.77957 15.720752 6.6030322 25.737154 14.822069 -507.77957 0 1289500 -507.77958 -507.77958 -1.7960009 -3.3585796 -0.90389992 -1.1255233 -507.77958 0 1289600 -507.77958 -507.77958 -1.4877712 0.9052689 -2.952115 -2.4164675 -507.77958 0 1289700 -507.77958 -507.77958 0.028648608 0.061569335 0.041069343 -0.016692856 -507.77958 0 1289800 -507.77958 -507.77958 -0.017606895 -0.0014968924 0.022150092 -0.073473884 -507.77958 0 1289900 -507.77958 -507.77958 -0.0046496011 -0.012794014 0.0065435483 -0.0076983377 -507.77958 0 1290000 -507.77958 -507.77958 0.00022512319 0.00023610704 0.00023286425 0.00020639827 -507.77958 0 1290100 -507.77958 -507.77958 4.548144e-08 6.5593256e-08 1.1828633e-08 5.902243e-08 -507.77958 0 1290141 -507.77958 -507.77958 1.1079952e-08 4.1418822e-08 6.1146045e-09 -1.429357e-08 -507.77958 0 Loop time of 1.92499 on 1 procs for 880 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 = -507.777658558 -507.779581627 -507.779581627 Force two-norm initial, final = 0.558412 3.55916e-11 Force max component initial, final = 0.475636 3.26874e-11 Final line search alpha, max atom move = 1 3.26874e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.564 | 1.564 | 1.564 | 0.0 | 81.25 Neigh | 0.077184 | 0.077184 | 0.077184 | 0.0 | 4.01 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 3.12 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.05 Other | | 0.2226 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290141 -507.84956 -507.84956 -65.15641 456.90185 -180.9141 -471.45698 -507.84956 0 1290200 -507.85071 -507.85071 -1.0227402 -0.043509612 1.1555713 -4.1802822 -507.85071 0 1290300 -507.85073 -507.85073 2.6659525 -2.1561628 2.8334492 7.3205712 -507.85073 0 1290400 -507.85073 -507.85073 -0.72931894 -0.55862513 -0.99388295 -0.63544874 -507.85073 0 1290500 -507.85073 -507.85073 0.79228009 0.79770002 0.94046201 0.63867822 -507.85073 0 1290600 -507.85073 -507.85073 -0.0022118962 -0.0019713254 -0.0025668036 -0.0020975596 -507.85073 0 1290700 -507.85073 -507.85073 8.5806276e-06 0.0001511841 -7.8910268e-05 -4.6531949e-05 -507.85073 0 1290800 -507.85073 -507.85073 8.4631307e-06 1.1948478e-05 5.3145438e-06 8.1263701e-06 -507.85073 0 1290900 -507.85073 -507.85073 -3.8967877e-08 -1.4780122e-08 -3.2692165e-08 -6.9431344e-08 -507.85073 0 1290950 -507.85073 -507.85073 1.0063447e-09 1.3790423e-09 1.0409693e-09 5.9902248e-10 -507.85073 0 Loop time of 1.51305 on 1 procs for 809 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.849558439 -507.850725744 -507.850725744 Force two-norm initial, final = 0.555836 2.65328e-12 Force max component initial, final = 0.372107 1.08807e-12 Final line search alpha, max atom move = 1 1.08807e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 86.55 Neigh | 0.040289 | 0.040289 | 0.040289 | 0.0 | 2.66 Comm | 0.024024 | 0.024024 | 0.024024 | 0.0 | 1.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.06 Other | | 0.1381 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290950 -507.91665 -507.91665 79.59057 665.21085 -149.69378 -276.74536 -507.91665 0 1291000 -507.91708 -507.91708 8.022913 -23.09582 44.964265 2.2002943 -507.91708 0 1291100 -507.9171 -507.9171 0.44466341 0.26941701 0.60332161 0.46125163 -507.9171 0 1291200 -507.9171 -507.9171 -0.016486137 -0.035218408 -0.063935247 0.049695243 -507.9171 0 1291300 -507.9171 -507.9171 0.00015823344 0.0010171592 0.00014765147 -0.00069011031 -507.9171 0 1291400 -507.9171 -507.9171 8.0743684e-08 4.4377173e-07 -4.2766064e-07 2.2611996e-07 -507.9171 0 1291491 -507.9171 -507.9171 4.5209055e-11 1.7934706e-09 2.5998776e-09 -4.257721e-09 -507.9171 0 Loop time of 0.813056 on 1 procs for 541 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 = -507.916645477 -507.917096307 -507.917096307 Force two-norm initial, final = 0.586281 5.13107e-12 Force max component initial, final = 0.524964 3.36056e-12 Final line search alpha, max atom move = 1 3.36056e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64015 | 0.64015 | 0.64015 | 0.0 | 78.73 Neigh | 0.070604 | 0.070604 | 0.070604 | 0.0 | 8.68 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 2.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.08332 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291491 -507.97058 -507.97058 127.83185 711.34237 -110.05976 -217.78706 -507.97058 0 1291500 -507.97084 -507.97084 -48.275558 9.9937322 51.855153 -206.67556 -507.97084 0 1291600 -507.97089 -507.97089 -0.80948443 -1.1856663 -1.5012485 0.25846154 -507.97089 0 1291700 -507.97089 -507.97089 0.037172315 -0.0011861998 0.010846973 0.10185617 -507.97089 0 1291800 -507.97089 -507.97089 0.0094968158 0.008500822 0.0091388561 0.010850769 -507.97089 0 1291900 -507.97089 -507.97089 -0.00073754584 -7.7668326e-05 -0.0015861099 -0.00054885931 -507.97089 0 1292000 -507.97089 -507.97089 -2.1238243e-07 -1.9884401e-07 -2.6418685e-07 -1.7411643e-07 -507.97089 0 1292100 -507.97089 -507.97089 -1.0979199e-08 -1.9624083e-08 3.4652986e-09 -1.6778812e-08 -507.97089 0 1292148 -507.97089 -507.97089 -3.0722843e-09 -2.9567183e-09 -3.0726235e-09 -3.1875112e-09 -507.97089 0 Loop time of 1.49891 on 1 procs for 657 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 = -507.970583986 -507.970890741 -507.970890741 Force two-norm initial, final = 0.596276 5.15707e-12 Force max component initial, final = 0.561366 2.5159e-12 Final line search alpha, max atom move = 1 2.5159e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 86.86 Neigh | 0.058518 | 0.058518 | 0.058518 | 0.0 | 3.90 Comm | 0.037665 | 0.037665 | 0.037665 | 0.0 | 2.51 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.05 Other | | 0.0998 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292148 -508.00973 -508.00973 128.12189 669.91718 -82.040889 -203.51063 -508.00973 0 1292200 -508.01 -508.01 6.219018 9.35243 1.4299508 7.8746733 -508.01 0 1292300 -508.01001 -508.01001 2.8949846 3.9030217 2.4573796 2.3245527 -508.01001 0 1292400 -508.01001 -508.01001 -0.0019983494 0.00026978502 0.0075259485 -0.013790782 -508.01001 0 1292500 -508.01001 -508.01001 -0.011984275 -0.020275981 -0.0071361255 -0.0085407187 -508.01001 0 1292600 -508.01001 -508.01001 3.1628438e-05 3.0063147e-05 2.8118645e-05 3.6703522e-05 -508.01001 0 1292700 -508.01001 -508.01001 -6.4493087e-09 -3.6442674e-08 -5.0498032e-09 2.2144551e-08 -508.01001 0 1292800 -508.01001 -508.01001 5.167819e-09 1.1918299e-08 3.2198872e-10 3.2631691e-09 -508.01001 0 Loop time of 1.37688 on 1 procs for 652 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 = -508.009727638 -508.01001308 -508.01001308 Force two-norm initial, final = 0.559001 1.01681e-11 Force max component initial, final = 0.528689 9.40328e-12 Final line search alpha, max atom move = 1 9.40328e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 88.31 Neigh | 0.050046 | 0.050046 | 0.050046 | 0.0 | 3.63 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 2.61 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.07408 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292800 -508.03429 -508.03429 123.37193 585.84058 -64.746987 -150.9778 -508.03429 0 1292900 -508.03447 -508.03447 3.5298078 12.468035 3.6491648 -5.5277766 -508.03447 0 1293000 -508.03448 -508.03448 0.3978502 0.76869623 1.8899623 -1.4651079 -508.03448 0 1293100 -508.03448 -508.03448 -0.37668975 -1.8210079 1.3016109 -0.61067226 -508.03448 0 1293200 -508.03448 -508.03448 -0.0064092538 0.02459164 -0.082625749 0.038806347 -508.03448 0 1293300 -508.03448 -508.03448 -0.0002159003 -0.0032295416 0.00092989792 0.0016519428 -508.03448 0 1293400 -508.03448 -508.03448 -2.675108e-06 -1.1090597e-06 -5.7588117e-06 -1.1574527e-06 -508.03448 0 1293500 -508.03448 -508.03448 -9.5555127e-10 8.9960386e-09 -1.1053489e-08 -8.0920358e-10 -508.03448 0 1293600 -508.03448 -508.03448 5.1650431e-09 -6.0141781e-09 1.3321356e-08 8.1879515e-09 -508.03448 0 1293603 -508.03448 -508.03448 -2.6272995e-09 7.0612642e-10 -2.2455997e-11 -8.5655689e-09 -508.03448 0 Loop time of 1.84245 on 1 procs for 803 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.034287425 -508.034476409 -508.034476409 Force two-norm initial, final = 0.482086 9.33762e-12 Force max component initial, final = 0.462348 6.76097e-12 Final line search alpha, max atom move = 1 6.76097e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5676 | 1.5676 | 1.5676 | 0.0 | 85.08 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 1.95 Comm | 0.06708 | 0.06708 | 0.06708 | 0.0 | 3.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.1707 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293603 -508.04375 -508.04375 117.99737 439.93136 -59.157488 -26.78176 -508.04375 0 1293700 -508.0438 -508.0438 3.5127763 3.5909414 3.7415017 3.2058859 -508.0438 0 1293800 -508.0438 -508.0438 -1.1092382 -0.65409753 -0.52190752 -2.1517095 -508.0438 0 1293900 -508.0438 -508.0438 0.065436776 -0.40193221 -0.41895775 1.0172003 -508.0438 0 1294000 -508.0438 -508.0438 0.27512538 0.36100896 0.30036552 0.16400166 -508.0438 0 1294100 -508.0438 -508.0438 -0.0029704584 -0.0026394084 -0.0020010996 -0.0042708673 -508.0438 0 1294200 -508.0438 -508.0438 -2.7158499e-07 -3.2997588e-06 -1.6713401e-06 4.156344e-06 -508.0438 0 1294300 -508.0438 -508.0438 4.5054014e-07 6.9146998e-07 3.3315867e-07 3.2699177e-07 -508.0438 0 1294400 -508.0438 -508.0438 -4.1092773e-09 3.9477e-09 -5.4927295e-09 -1.0782802e-08 -508.0438 0 1294449 -508.0438 -508.0438 2.3331122e-09 2.3484741e-09 2.7617805e-09 1.8890819e-09 -508.0438 0 Loop time of 1.41047 on 1 procs for 846 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 = -508.043750634 -508.043796333 -508.043796333 Force two-norm initial, final = 0.35124 4.35127e-12 Force max component initial, final = 0.347206 2.17998e-12 Final line search alpha, max atom move = 1 2.17998e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2561 | 1.2561 | 1.2561 | 0.0 | 89.06 Neigh | 0.0064561 | 0.0064561 | 0.0064561 | 0.0 | 0.46 Comm | 0.039553 | 0.039553 | 0.039553 | 0.0 | 2.80 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1073 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294449 -508.03659 -508.03659 99.347749 216.94263 -73.784087 154.8847 -508.03659 0 1294500 -508.03675 -508.03675 23.315996 16.697261 18.168345 35.082382 -508.03675 0 1294600 -508.03675 -508.03675 2.0338746 -0.7513849 2.2403346 4.612674 -508.03675 0 1294700 -508.03675 -508.03675 0.11275363 0.29442715 -0.013301687 0.05713542 -508.03675 0 1294800 -508.03675 -508.03675 0.18991967 0.21053815 0.18636617 0.17285468 -508.03675 0 1294900 -508.03675 -508.03675 3.5519385e-05 -3.907971e-05 0.00022299737 -7.7359508e-05 -508.03675 0 1295000 -508.03675 -508.03675 2.1142163e-06 2.5524003e-06 1.7838268e-06 2.006422e-06 -508.03675 0 1295100 -508.03675 -508.03675 4.42038e-08 4.4483662e-08 3.8049734e-08 5.0078003e-08 -508.03675 0 1295138 -508.03675 -508.03675 6.2861431e-10 -4.741104e-09 1.4295857e-09 5.1973612e-09 -508.03675 0 Loop time of 1.04811 on 1 procs for 689 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 = -508.036592419 -508.03675485 -508.03675485 Force two-norm initial, final = 0.223952 7.66716e-12 Force max component initial, final = 0.171228 4.10227e-12 Final line search alpha, max atom move = 1 4.10227e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91476 | 0.91476 | 0.91476 | 0.0 | 87.28 Neigh | 0.0091705 | 0.0091705 | 0.0091705 | 0.0 | 0.87 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 1.85 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.1039 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295138 -508.01205 -508.01205 91.728894 4.1946523 -86.224284 357.21631 -508.01205 0 1295200 -508.01271 -508.01271 -1.0309404 2.7141862 -2.2578628 -3.5491447 -508.01271 0 1295300 -508.01273 -508.01273 0.4013905 0.70288602 -3.1790263 3.6803118 -508.01273 0 1295400 -508.01273 -508.01273 0.86417241 -0.67172415 1.6392529 1.6249885 -508.01273 0 1295500 -508.01273 -508.01273 1.011216 0.66757145 1.3209665 1.0451101 -508.01273 0 1295600 -508.01273 -508.01273 0.099016705 0.12637193 0.080099315 0.090578868 -508.01273 0 1295700 -508.01273 -508.01273 0.016660273 0.018430159 0.01550078 0.016049879 -508.01273 0 1295800 -508.01273 -508.01273 0.0029573376 0.0052309388 -0.0010266583 0.0046677324 -508.01273 0 1295900 -508.01273 -508.01273 3.0236161e-05 4.5608538e-05 1.4876266e-05 3.0223679e-05 -508.01273 0 1295908 -508.01273 -508.01273 1.7807016e-05 1.7883699e-05 1.6622905e-05 1.8914444e-05 -508.01273 0 Loop time of 1.26822 on 1 procs for 770 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 = -508.012047233 -508.012731576 -508.012731576 Force two-norm initial, final = 0.308485 2.46377e-08 Force max component initial, final = 0.281968 1.49295e-08 Final line search alpha, max atom move = 1 1.49295e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 87.66 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 1.70 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 3.13 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.016425 | 0.016425 | 0.016425 | 0.0 | 1.30 Other | | 0.07866 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295908 -507.97098 -507.97098 80.236162 -179.91316 -82.660497 503.28215 -507.97098 0 1296000 -507.9722 -507.9722 -1.5828306 0.56720869 -0.86374911 -4.4519515 -507.9722 0 1296100 -507.9722 -507.9722 3.0150338 2.1849048 2.8857197 3.974477 -507.9722 0 1296200 -507.9722 -507.9722 -1.1034884 -1.1104705 -1.9652678 -0.2347269 -507.9722 0 1296300 -507.9722 -507.9722 -0.0005204819 -0.0023127862 -0.00027428452 0.001025625 -507.9722 0 1296400 -507.9722 -507.9722 -2.8468156e-06 -3.3338024e-05 1.7170802e-05 7.6267757e-06 -507.9722 0 1296500 -507.9722 -507.9722 -6.4345628e-08 -1.5478484e-08 3.3324766e-08 -2.1088317e-07 -507.9722 0 1296600 -507.9722 -507.9722 1.0047593e-08 8.8454631e-08 1.9602397e-08 -7.791425e-08 -507.9722 0 1296663 -507.9722 -507.9722 5.3237583e-09 1.0630399e-08 -2.616627e-09 7.9575032e-09 -507.9722 0 Loop time of 1.12754 on 1 procs for 755 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 = -507.970982467 -507.972203061 -507.972203061 Force two-norm initial, final = 0.45006 1.18678e-11 Force max component initial, final = 0.397315 8.39417e-12 Final line search alpha, max atom move = 1 8.39417e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98417 | 0.98417 | 0.98417 | 0.0 | 87.28 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 2.31 Comm | 0.026632 | 0.026632 | 0.026632 | 0.0 | 2.36 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.08 Other | | 0.08961 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296663 -507.91395 -507.91395 35.759507 -351.56509 -77.996143 536.83976 -507.91395 0 1296700 -507.91519 -507.91519 41.310921 50.663406 13.871209 59.398149 -507.91519 0 1296800 -507.91525 -507.91525 -0.17306844 -0.73372832 -0.70093654 0.91545955 -507.91525 0 1296900 -507.91525 -507.91525 -0.88600793 0.43574684 -1.6567438 -1.4370268 -507.91525 0 1297000 -507.91525 -507.91525 -0.068372993 0.048570994 -0.30774228 0.054052303 -507.91525 0 1297100 -507.91525 -507.91525 0.000503675 0.0012453624 -0.0033948403 0.003660503 -507.91525 0 1297200 -507.91525 -507.91525 1.063373e-05 1.0688331e-05 1.6450714e-05 4.7621435e-06 -507.91525 0 1297300 -507.91525 -507.91525 9.6758335e-06 1.0359214e-05 1.3151368e-05 5.516918e-06 -507.91525 0 1297400 -507.91525 -507.91525 -2.1493822e-08 -4.741266e-08 -1.519055e-08 -1.8782545e-09 -507.91525 0 1297500 -507.91525 -507.91525 6.9332859e-10 -3.6138019e-09 9.1611542e-09 -3.4673666e-09 -507.91525 0 1297537 -507.91525 -507.91525 1.4271103e-09 1.6066952e-09 7.1539047e-09 -4.4792691e-09 -507.91525 0 Loop time of 1.3323 on 1 procs for 874 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 = -507.913947951 -507.91525082 -507.91525082 Force two-norm initial, final = 0.532255 8.85281e-12 Force max component initial, final = 0.423865 5.64881e-12 Final line search alpha, max atom move = 1 5.64881e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 84.32 Neigh | 0.024989 | 0.024989 | 0.024989 | 0.0 | 1.88 Comm | 0.029343 | 0.029343 | 0.029343 | 0.0 | 2.20 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.08 Other | | 0.1533 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297537 -507.84075 -507.84075 -29.217731 -508.39609 -81.638034 502.38093 -507.84075 0 1297600 -507.84187 -507.84187 25.452673 41.496232 52.04113 -17.179342 -507.84187 0 1297700 -507.84188 -507.84188 3.5890573 3.2705872 5.255478 2.2411067 -507.84188 0 1297800 -507.84188 -507.84188 0.53396394 2.7232787 -1.0940951 -0.027291786 -507.84188 0 1297900 -507.84188 -507.84188 -0.66621808 -0.22302565 -0.74072728 -1.0349013 -507.84188 0 1298000 -507.84188 -507.84188 0.029450045 0.020509036 0.0021949638 0.065646137 -507.84188 0 1298100 -507.84188 -507.84188 -8.0582213e-06 -2.6482973e-06 5.1252537e-06 -2.665162e-05 -507.84188 0 1298200 -507.84188 -507.84188 -1.6837125e-08 -3.845174e-08 -3.7394844e-08 2.533521e-08 -507.84188 0 1298224 -507.84188 -507.84188 -1.960719e-08 -3.5641645e-08 2.3463588e-08 -4.6643514e-08 -507.84188 0 Loop time of 1.45603 on 1 procs for 687 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 = -507.840749151 -507.841884769 -507.841884769 Force two-norm initial, final = 0.585951 8.96208e-11 Force max component initial, final = 0.401449 3.68254e-11 Final line search alpha, max atom move = 1 3.68254e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 89.54 Neigh | 0.037118 | 0.037118 | 0.037118 | 0.0 | 2.55 Comm | 0.03701 | 0.03701 | 0.03701 | 0.0 | 2.54 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.07727 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298224 -507.7529 -507.7529 -61.613544 -613.69975 -86.866532 515.72565 -507.7529 0 1298300 -507.75412 -507.75412 3.8507003 1.8119681 14.019832 -4.2796989 -507.75412 0 1298400 -507.75413 -507.75413 -1.2074639 2.1010911 -0.55038944 -5.1730933 -507.75413 0 1298500 -507.75413 -507.75413 -0.21651722 1.8870006 0.75822184 -3.2947742 -507.75413 0 1298600 -507.75413 -507.75413 -0.011639447 -0.21761631 0.16160107 0.021096902 -507.75413 0 1298700 -507.75413 -507.75413 0.00072619139 0.00085343933 7.948298e-05 0.0012456519 -507.75413 0 1298800 -507.75413 -507.75413 2.7257014e-05 1.4623035e-05 2.8254923e-05 3.8893082e-05 -507.75413 0 1298900 -507.75413 -507.75413 1.3716734e-06 1.6093228e-06 1.9460386e-06 5.5965879e-07 -507.75413 0 1299000 -507.75413 -507.75413 9.1538599e-09 -2.0948801e-08 4.268418e-09 4.4141962e-08 -507.75413 0 1299062 -507.75413 -507.75413 4.6228603e-09 4.7677142e-09 1.644679e-10 8.9363988e-09 -507.75413 0 Loop time of 1.3563 on 1 procs for 838 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 = -507.752896367 -507.754133626 -507.754133626 Force two-norm initial, final = 0.654032 1.03901e-11 Force max component initial, final = 0.484629 7.05562e-12 Final line search alpha, max atom move = 1 7.05562e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 80.46 Neigh | 0.084694 | 0.084694 | 0.084694 | 0.0 | 6.24 Comm | 0.04255 | 0.04255 | 0.04255 | 0.0 | 3.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.016499 | 0.016499 | 0.016499 | 0.0 | 1.22 Other | | 0.1211 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299062 -507.80925 -507.80925 -85.703691 -73.37703 229.2242 -412.95824 -507.80925 0 1299100 -507.80984 -507.80984 22.129641 39.495794 14.758295 12.134835 -507.80984 0 1299200 -507.80987 -507.80987 -0.59324311 -1.5142178 0.077750497 -0.343262 -507.80987 0 1299300 -507.80987 -507.80987 -0.096444666 0.39278688 0.029156424 -0.7112773 -507.80987 0 1299400 -507.80987 -507.80987 -0.0015449352 0.0068254443 -0.006315559 -0.0051446909 -507.80987 0 1299500 -507.80987 -507.80987 -1.0742987e-05 -1.6551657e-05 -5.164445e-06 -1.0512858e-05 -507.80987 0 1299600 -507.80987 -507.80987 -1.0426088e-07 -1.2373961e-07 -1.0568448e-07 -8.3358563e-08 -507.80987 0 1299651 -507.80987 -507.80987 -5.7652998e-10 -3.3547379e-09 4.1622673e-09 -2.5371194e-09 -507.80987 0 Loop time of 1.10995 on 1 procs for 589 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 = -507.809249348 -507.809869986 -507.809869986 Force two-norm initial, final = 0.390955 6.78478e-12 Force max component initial, final = 0.326122 3.2864e-12 Final line search alpha, max atom move = 1 3.2864e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98758 | 0.98758 | 0.98758 | 0.0 | 88.98 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 2.81 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 1.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.07086 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299651 -507.71896 -507.71896 -67.588292 -655.27744 -78.504008 531.01657 -507.71896 0 1299700 -507.72025 -507.72025 -0.32811153 -5.4914776 7.3485622 -2.8414192 -507.72025 0 1299800 -507.7203 -507.7203 -2.3924272 -2.3812762 -2.0674332 -2.7285722 -507.7203 0 1299900 -507.7203 -507.7203 -0.39258912 -0.13475796 -1.1349008 0.091891353 -507.7203 0 1300000 -507.7203 -507.7203 0.018179471 -0.15300971 0.13497716 0.072570964 -507.7203 0 1300100 -507.7203 -507.7203 -0.00064931492 0.004961602 -0.0088091465 0.0018995997 -507.7203 0 1300200 -507.7203 -507.7203 -3.249326e-07 -5.5612004e-06 -1.6803833e-06 6.2667859e-06 -507.7203 0 1300300 -507.7203 -507.7203 -1.2822372e-07 -1.0355578e-07 -7.7436954e-09 -2.7337167e-07 -507.7203 0 1300400 -507.7203 -507.7203 -2.2586736e-10 -5.9584593e-10 -2.9702082e-09 2.888452e-09 -507.7203 0 Loop time of 1.46847 on 1 procs for 749 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 = -507.718958297 -507.720296745 -507.720296745 Force two-norm initial, final = 0.686133 3.94065e-12 Force max component initial, final = 0.517432 2.34535e-12 Final line search alpha, max atom move = 1 2.34535e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 86.21 Neigh | 0.017123 | 0.017123 | 0.017123 | 0.0 | 1.17 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 1.70 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1594 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300400 -507.62736 -507.62736 42.903832 -539.59436 -58.158489 726.46434 -507.62736 0 1300500 -507.6298 -507.6298 -2.2864979 -1.0962386 -2.7337797 -3.0294754 -507.6298 0 1300600 -507.6298 -507.6298 0.41896737 0.66180415 0.032498664 0.56259929 -507.6298 0 1300700 -507.6298 -507.6298 0.81797967 1.3184254 -0.064765758 1.2002794 -507.6298 0 1300800 -507.6298 -507.6298 -0.058981677 0.086542803 -0.61339551 0.34990768 -507.6298 0 1300900 -507.6298 -507.6298 -0.00030657269 -0.0011846321 0.00037081214 -0.00010589807 -507.6298 0 1301000 -507.6298 -507.6298 -0.00047023168 -0.00050951998 -0.00039430154 -0.00050687352 -507.6298 0 1301100 -507.6298 -507.6298 -5.2493325e-08 -1.847783e-07 -1.5838082e-07 1.8567915e-07 -507.6298 0 1301200 -507.6298 -507.6298 4.7286365e-09 1.2357725e-08 1.4991793e-08 -1.3163609e-08 -507.6298 0 1301277 -507.6298 -507.6298 -7.492142e-10 2.9739675e-10 -1.8604655e-10 -2.3589928e-09 -507.6298 0 Loop time of 1.51125 on 1 procs for 877 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.627363854 -507.6298047 -507.6298047 Force two-norm initial, final = 0.744391 3.25784e-12 Force max component initial, final = 0.573674 1.86261e-12 Final line search alpha, max atom move = 1 1.86261e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 86.07 Neigh | 0.031883 | 0.031883 | 0.031883 | 0.0 | 2.11 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.07 Other | | 0.1337 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301277 -507.54413 -507.54413 57.767324 -485.37752 -60.755128 719.43462 -507.54413 0 1301300 -507.54625 -507.54625 118.09293 -37.65933 91.608589 300.32952 -507.54625 0 1301400 -507.5465 -507.5465 0.47962273 1.317644 -2.388013 2.5092372 -507.5465 0 1301500 -507.5465 -507.5465 0.62217319 1.5142536 0.42711306 -0.074847046 -507.5465 0 1301600 -507.5465 -507.5465 -0.88019208 -1.2371835 0.055043725 -1.4584365 -507.5465 0 1301700 -507.5465 -507.5465 0.00050710688 0.0010606097 0.00097114558 -0.00051043466 -507.5465 0 1301800 -507.5465 -507.5465 0.00012312141 8.6928442e-05 0.00015453564 0.00012790014 -507.5465 0 1301900 -507.5465 -507.5465 -9.4107329e-08 -4.0623664e-07 3.1017799e-07 -1.8626334e-07 -507.5465 0 1302000 -507.5465 -507.5465 -1.5366681e-09 -2.2014367e-09 -1.6198717e-09 -7.8869577e-10 -507.5465 0 1302033 -507.5465 -507.5465 -1.9388431e-09 4.4656522e-09 -7.7817574e-09 -2.5004242e-09 -507.5465 0 Loop time of 1.65281 on 1 procs for 756 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 = -507.544132398 -507.546499326 -507.546499326 Force two-norm initial, final = 0.715701 8.82255e-12 Force max component initial, final = 0.568224 6.14699e-12 Final line search alpha, max atom move = 1 6.14699e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 84.59 Neigh | 0.094321 | 0.094321 | 0.094321 | 0.0 | 5.71 Comm | 0.050533 | 0.050533 | 0.050533 | 0.0 | 3.06 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.1086 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302033 -507.47125 -507.47125 55.120078 -394.78011 -57.890314 618.03066 -507.47125 0 1302100 -507.47296 -507.47296 -2.5064066 -7.031157 -0.85702083 0.36895792 -507.47296 0 1302200 -507.47299 -507.47299 0.56634572 -1.1479171 -1.0922397 3.939194 -507.47299 0 1302293 -507.47299 -507.47299 0.0070563592 0.012441048 0.011617714 -0.0028896841 -507.47299 0 Loop time of 0.61973 on 1 procs for 260 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 = -507.471254033 -507.472985611 -507.472985611 Force two-norm initial, final = 0.605774 1.50156e-05 Force max component initial, final = 0.488228 9.83106e-06 Final line search alpha, max atom move = 1 9.83106e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49603 | 0.49603 | 0.49603 | 0.0 | 80.04 Neigh | 0.031835 | 0.031835 | 0.031835 | 0.0 | 5.14 Comm | 0.009203 | 0.009203 | 0.009203 | 0.0 | 1.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.05 Other | | 0.08231 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302293 -507.41098 -507.41098 76.856055 -235.77467 -45.940757 512.2836 -507.41098 0 1302300 -507.4118 -507.4118 101.78362 74.35052 66.26533 164.73501 -507.4118 0 1302400 -507.41214 -507.41214 -7.5557921 -1.8853665 -12.541051 -8.2409586 -507.41214 0 1302500 -507.41215 -507.41215 -1.0784261 -1.2214049 -1.3532508 -0.66062271 -507.41215 0 1302600 -507.41215 -507.41215 0.25590128 -0.86133228 0.69788374 0.93115238 -507.41215 0 1302700 -507.41215 -507.41215 -0.16366475 -0.54498447 -0.21374275 0.26773297 -507.41215 0 1302800 -507.41215 -507.41215 0.0042378754 0.00057207598 0.0026596876 0.0094818625 -507.41215 0 1302900 -507.41215 -507.41215 -1.0149704e-05 -2.9415294e-05 -1.4137539e-05 1.310372e-05 -507.41215 0 1303000 -507.41215 -507.41215 -5.1366277e-07 -1.9835435e-06 4.7191099e-07 -2.9355768e-08 -507.41215 0 1303100 -507.41215 -507.41215 3.7231174e-09 -2.6199337e-09 4.980922e-09 8.8083638e-09 -507.41215 0 1303149 -507.41215 -507.41215 -1.5917074e-09 -5.2808901e-09 1.166414e-09 -6.6064605e-10 -507.41215 0 Loop time of 1.50522 on 1 procs for 856 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 = -507.410981531 -507.412145367 -507.412145367 Force two-norm initial, final = 0.468346 6.85798e-12 Force max component initial, final = 0.404764 4.17348e-12 Final line search alpha, max atom move = 1 4.17348e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 81.49 Neigh | 0.054278 | 0.054278 | 0.054278 | 0.0 | 3.61 Comm | 0.028831 | 0.028831 | 0.028831 | 0.0 | 1.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.07 Other | | 0.1943 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303149 -507.36624 -507.36624 98.709723 -69.866511 -31.30915 397.30483 -507.36624 0 1303200 -507.36689 -507.36689 -0.50531794 -1.6291956 -4.0318689 4.1451107 -507.36689 0 1303300 -507.36691 -507.36691 0.33406627 -0.38792185 0.50906838 0.88105227 -507.36691 0 1303400 -507.36691 -507.36691 0.099709562 0.038406966 0.30247823 -0.041756512 -507.36691 0 1303500 -507.36691 -507.36691 0.17750441 0.25915883 0.13564957 0.13770482 -507.36691 0 1303600 -507.36691 -507.36691 -0.00037667816 -0.00064693761 2.4623238e-05 -0.0005077201 -507.36691 0 1303700 -507.36691 -507.36691 -3.7536367e-07 -2.823907e-06 -1.5765718e-05 1.7463534e-05 -507.36691 0 1303800 -507.36691 -507.36691 -5.2564734e-07 -5.4838183e-07 -7.4024579e-07 -2.8831441e-07 -507.36691 0 1303878 -507.36691 -507.36691 -3.186317e-09 -4.6865158e-09 -2.0736003e-09 -2.7988348e-09 -507.36691 0 Loop time of 1.38678 on 1 procs for 729 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.36624266 -507.366912252 -507.366912252 Force two-norm initial, final = 0.336265 5.01064e-12 Force max component initial, final = 0.313973 3.70414e-12 Final line search alpha, max atom move = 1 3.70414e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 84.30 Neigh | 0.085723 | 0.085723 | 0.085723 | 0.0 | 6.18 Comm | 0.050424 | 0.050424 | 0.050424 | 0.0 | 3.64 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.08051 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303878 -507.33851 -507.33851 89.946781 20.533856 -15.008771 264.31526 -507.33851 0 1303900 -507.33874 -507.33874 -40.696133 -66.630751 11.343115 -66.800762 -507.33874 0 1304000 -507.33878 -507.33878 -1.1959622 -1.8738561 -0.53781415 -1.1762165 -507.33878 0 1304100 -507.33878 -507.33878 0.027512881 0.2174078 0.13459292 -0.26946207 -507.33878 0 1304200 -507.33878 -507.33878 -0.00074776079 0.00016854891 -0.0012779079 -0.0011339234 -507.33878 0 1304300 -507.33878 -507.33878 5.1816672e-07 1.732488e-06 -8.8053046e-07 7.0254257e-07 -507.33878 0 1304400 -507.33878 -507.33878 7.1674843e-09 1.2821715e-09 4.8432766e-09 1.5377005e-08 -507.33878 0 1304440 -507.33878 -507.33878 2.7613497e-09 -2.0072121e-10 2.4699161e-09 6.0148543e-09 -507.33878 0 Loop time of 1.1704 on 1 procs for 562 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.338514063 -507.338778445 -507.338778445 Force two-norm initial, final = 0.218895 6.31342e-12 Force max component initial, final = 0.208912 4.75421e-12 Final line search alpha, max atom move = 1 4.75421e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 87.23 Neigh | 0.0095696 | 0.0095696 | 0.0095696 | 0.0 | 0.82 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 2.60 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.1086 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304440 -507.32731 -507.32731 47.682138 33.340501 -0.80736967 110.51328 -507.32731 0 1304500 -507.32734 -507.32734 -1.4175683 8.6455755 -2.529463 -10.368817 -507.32734 0 1304600 -507.32734 -507.32734 0.91544118 -0.50283696 2.9587113 0.29044923 -507.32734 0 1304700 -507.32734 -507.32734 0.045432669 -0.19544131 -0.067750647 0.39948996 -507.32734 0 1304800 -507.32734 -507.32734 0.01060946 0.014171728 0.0024313781 0.015225275 -507.32734 0 1304900 -507.32734 -507.32734 0.0004240096 0.00037307944 0.00044523632 0.00045371304 -507.32734 0 1305000 -507.32734 -507.32734 3.9444432e-06 2.3432219e-05 -2.4294608e-05 1.2695719e-05 -507.32734 0 1305100 -507.32734 -507.32734 -2.1085248e-08 -4.4794582e-08 -6.7581947e-09 -1.1702967e-08 -507.32734 0 1305200 -507.32734 -507.32734 -2.6263265e-09 -5.3786435e-09 -9.280278e-09 6.7799421e-09 -507.32734 0 1305278 -507.32734 -507.32734 -1.8059981e-09 -2.3822455e-09 1.5993894e-09 -4.635138e-09 -507.32734 0 Loop time of 1.87054 on 1 procs for 838 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 = -507.327306889 -507.327340511 -507.327340511 Force two-norm initial, final = 0.0931513 4.59051e-12 Force max component initial, final = 0.0873595 3.66408e-12 Final line search alpha, max atom move = 1 3.66408e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5684 | 1.5684 | 1.5684 | 0.0 | 83.85 Neigh | 0.0072289 | 0.0072289 | 0.0072289 | 0.0 | 0.39 Comm | 0.057358 | 0.057358 | 0.057358 | 0.0 | 3.07 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.05 Other | | 0.2364 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305278 -507.33288 -507.33288 0.47344998 43.439572 9.3321857 -51.351408 -507.33288 0 1305300 -507.33294 -507.33294 -0.93612191 2.1913253 3.9973186 -8.9970096 -507.33294 0 1305400 -507.33294 -507.33294 -0.43601341 0.7533671 -4.062261 2.0008537 -507.33294 0 1305500 -507.33294 -507.33294 1.4313474 1.4313734 3.1817 -0.31903126 -507.33294 0 1305600 -507.33294 -507.33294 -0.24602038 0.16527856 -2.063989 1.1606493 -507.33294 0 1305700 -507.33294 -507.33294 -0.15003262 -0.012656557 0.12475391 -0.56219521 -507.33294 0 1305800 -507.33294 -507.33294 -0.04305709 -0.047155651 -0.039132436 -0.042883181 -507.33294 0 1305900 -507.33294 -507.33294 -0.00054588005 0.0015103659 -0.0007329066 -0.0024150995 -507.33294 0 1305992 -507.33294 -507.33294 -0.0001455112 -0.00029761481 -0.00023949387 0.00010057508 -507.33294 0 Loop time of 1.46351 on 1 procs for 714 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.332876551 -507.332939786 -507.332939786 Force two-norm initial, final = 0.0652203 8.60256e-07 Force max component initial, final = 0.0405949 2.52491e-07 Final line search alpha, max atom move = 1 2.52491e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 88.22 Neigh | 0.017437 | 0.017437 | 0.017437 | 0.0 | 1.19 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 1.52 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1318 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305992 -507.3571 -507.3571 -39.902157 76.766782 16.515069 -212.98832 -507.3571 0 1306000 -507.35736 -507.35736 0.80131851 -30.412132 39.851542 -7.0354543 -507.35736 0 1306100 -507.35745 -507.35745 8.318022 16.948919 8.6592592 -0.65411254 -507.35745 0 1306200 -507.35746 -507.35746 -0.30385758 -0.17551677 -0.49330682 -0.24274915 -507.35746 0 1306300 -507.35746 -507.35746 -0.58162431 -0.56811875 -0.37885953 -0.79789466 -507.35746 0 1306400 -507.35746 -507.35746 -0.53908291 -0.75651229 -0.36272777 -0.49800865 -507.35746 0 1306500 -507.35746 -507.35746 -0.0505999 -0.10564741 0.12892146 -0.17507375 -507.35746 0 1306600 -507.35746 -507.35746 0.029714496 0.037965291 -0.31101611 0.3621943 -507.35746 0 1306700 -507.35746 -507.35746 0.0031316763 -0.025887162 -0.0023890718 0.037671263 -507.35746 0 1306800 -507.35746 -507.35746 -0.0014782014 -0.0010446998 -0.00074431246 -0.0026455918 -507.35746 0 1306900 -507.35746 -507.35746 0.00047692668 0.00066190684 0.00075131233 1.7560888e-05 -507.35746 0 1307000 -507.35746 -507.35746 -5.0884077e-06 -1.1087211e-05 -8.0909774e-06 3.9129655e-06 -507.35746 0 1307100 -507.35746 -507.35746 1.3776218e-07 -7.0170794e-07 -4.3133082e-08 1.1581276e-06 -507.35746 0 1307165 -507.35746 -507.35746 7.7895234e-09 2.6784976e-09 2.56552e-08 -4.9651271e-09 -507.35746 0 Loop time of 2.54161 on 1 procs for 1173 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 = -507.357098421 -507.357457532 -507.357457532 Force two-norm initial, final = 0.196685 2.589e-11 Force max component initial, final = 0.168369 2.02786e-11 Final line search alpha, max atom move = 1 2.02786e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2101 | 2.2101 | 2.2101 | 0.0 | 86.96 Neigh | 0.055683 | 0.055683 | 0.055683 | 0.0 | 2.19 Comm | 0.055872 | 0.055872 | 0.055872 | 0.0 | 2.20 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.05 Other | | 0.2183 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307165 -507.40058 -507.40058 -36.603694 206.09049 24.709782 -340.61136 -507.40058 0 1307200 -507.4013 -507.4013 25.491446 16.015456 57.968597 2.4902842 -507.4013 0 1307300 -507.40137 -507.40137 -20.552542 -15.59823 -3.3678126 -42.691583 -507.40137 0 1307400 -507.40138 -507.40138 -0.083091433 -0.54439791 0.0057551604 0.28936845 -507.40138 0 1307500 -507.40138 -507.40138 0.0025910888 -0.0012246252 -0.0021443803 0.011142272 -507.40138 0 1307600 -507.40138 -507.40138 3.0945982e-05 2.8638259e-05 2.9984808e-05 3.4214881e-05 -507.40138 0 1307700 -507.40138 -507.40138 -5.5814754e-08 2.2173415e-08 -4.2584746e-08 -1.4703293e-07 -507.40138 0 1307800 -507.40138 -507.40138 2.1210319e-08 1.4043831e-08 2.6690354e-08 2.2896773e-08 -507.40138 0 1307900 -507.40138 -507.40138 -1.5392454e-09 1.9672114e-08 -2.4061093e-08 -2.287578e-10 -507.40138 0 1307924 -507.40138 -507.40138 7.1007943e-10 -3.3373723e-09 1.2180072e-09 4.2496034e-09 -507.40138 0 Loop time of 1.12783 on 1 procs for 759 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 = -507.400575467 -507.401375432 -507.401375432 Force two-norm initial, final = 0.336212 5.16281e-12 Force max component initial, final = 0.269224 3.35896e-12 Final line search alpha, max atom move = 1 3.35896e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93234 | 0.93234 | 0.93234 | 0.0 | 82.67 Neigh | 0.047832 | 0.047832 | 0.047832 | 0.0 | 4.24 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 1.99 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.1243 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307924 -507.4617 -507.4617 -14.591007 365.44255 34.892528 -444.1081 -507.4617 0 1308000 -507.46299 -507.46299 -6.0007485 -10.821335 -5.922153 -1.2587579 -507.46299 0 1308100 -507.46301 -507.46301 -1.0144403 -0.86014164 -1.1281285 -1.0550508 -507.46301 0 1308200 -507.46301 -507.46301 -0.02828425 -0.029149608 -0.038853763 -0.016849379 -507.46301 0 1308300 -507.46301 -507.46301 -0.00067681158 0.0022653382 -0.003886205 -0.0004095679 -507.46301 0 1308400 -507.46301 -507.46301 2.2312793e-07 -1.6275194e-07 6.1999801e-07 2.1213772e-07 -507.46301 0 1308448 -507.46301 -507.46301 7.7598187e-08 -2.0107961e-07 2.0226984e-07 2.3160433e-07 -507.46301 0 Loop time of 1.19007 on 1 procs for 524 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.461704649 -507.463012869 -507.463012869 Force two-norm initial, final = 0.478564 2.91287e-10 Force max component initial, final = 0.350974 1.83042e-10 Final line search alpha, max atom move = 1 1.83042e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98848 | 0.98848 | 0.98848 | 0.0 | 83.06 Neigh | 0.068627 | 0.068627 | 0.068627 | 0.0 | 5.77 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 1.53 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.05 Other | | 0.114 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308448 -507.5379 -507.5379 -5.4422084 487.52602 43.555982 -547.40863 -507.5379 0 1308500 -507.53975 -507.53975 37.669708 66.240736 23.658493 23.109896 -507.53975 0 1308600 -507.5398 -507.5398 1.8187875 2.6033112 -1.1731283 4.0261796 -507.5398 0 1308700 -507.5398 -507.5398 -0.927493 -1.8351257 0.6851705 -1.6325238 -507.5398 0 1308800 -507.5398 -507.5398 -0.045119501 0.6259904 -0.3641499 -0.39719901 -507.5398 0 1308900 -507.5398 -507.5398 1.0682357e-06 0.00020305708 -9.7820929e-05 -0.00010203144 -507.5398 0 1308945 -507.5398 -507.5398 -3.5974633e-06 3.5850711e-07 -1.0236054e-06 -1.0127292e-05 -507.5398 0 Loop time of 1.16371 on 1 procs for 497 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 = -507.537902385 -507.539804667 -507.539804667 Force two-norm initial, final = 0.606011 1.34236e-08 Force max component initial, final = 0.432535 8.00273e-09 Final line search alpha, max atom move = 1 8.00273e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96531 | 0.96531 | 0.96531 | 0.0 | 82.95 Neigh | 0.084548 | 0.084548 | 0.084548 | 0.0 | 7.27 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 1.62 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.0943 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308945 -507.62714 -507.62714 -40.932961 513.16684 36.392059 -672.35778 -507.62714 0 1309000 -507.62963 -507.62963 -29.48049 -65.585681 0.24798152 -23.103771 -507.62963 0 1309100 -507.62972 -507.62972 0.57474876 3.7025734 -2.7947251 0.81639799 -507.62972 0 1309200 -507.62972 -507.62972 2.4522294 4.2230757 1.7189661 1.4146466 -507.62972 0 1309300 -507.62972 -507.62972 -0.018261321 -0.030305525 0.097730834 -0.12220927 -507.62972 0 1309400 -507.62972 -507.62972 0.0082258207 0.0074133742 0.01049737 0.0067667185 -507.62972 0 1309500 -507.62972 -507.62972 0.00011710385 0.00021411284 0.00011731778 1.9880919e-05 -507.62972 0 1309600 -507.62972 -507.62972 2.9896789e-07 -7.7480563e-07 3.9128502e-07 1.2804243e-06 -507.62972 0 1309699 -507.62972 -507.62972 -2.8497164e-09 -7.4108804e-09 1.5481856e-09 -2.6864544e-09 -507.62972 0 Loop time of 1.39245 on 1 procs for 754 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 = -507.62714422 -507.629721521 -507.629721521 Force two-norm initial, final = 0.698362 7.30381e-12 Force max component initial, final = 0.531161 5.85222e-12 Final line search alpha, max atom move = 1 5.85222e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 85.50 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 2.11 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 2.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1314 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309699 -507.72579 -507.72579 -2.8344981 587.47594 45.465294 -641.44473 -507.72579 0 1309700 -507.72594 -507.72594 -7.5695106 -22.810304 -75.090239 75.192011 -507.72594 0 1309800 -507.72776 -507.72776 6.3361517 -18.254463 23.545657 13.717261 -507.72776 0 1309900 -507.72778 -507.72778 4.4002037 4.9717744 4.092487 4.1363499 -507.72778 0 1310000 -507.72778 -507.72778 0.26625762 0.39958651 0.54341193 -0.14422557 -507.72778 0 1310100 -507.72778 -507.72778 0.62641018 -0.15324201 0.90748786 1.1249847 -507.72778 0 1310200 -507.72778 -507.72778 -0.0013400685 -0.00086368406 -0.0012868086 -0.0018697128 -507.72778 0 1310300 -507.72778 -507.72778 0.00010741333 0.00011735519 7.4660978e-05 0.00013022383 -507.72778 0 1310400 -507.72778 -507.72778 -3.7794492e-06 -6.2585232e-06 -3.2538892e-06 -1.8259352e-06 -507.72778 0 1310500 -507.72778 -507.72778 -6.1992396e-08 -2.6149066e-08 -1.0374731e-07 -5.6080809e-08 -507.72778 0 1310600 -507.72778 -507.72778 -8.266043e-09 -9.9645934e-10 -7.2799939e-09 -1.6521676e-08 -507.72778 0 1310700 -507.72778 -507.72778 2.4919698e-09 5.2806727e-09 2.598643e-09 -4.0340617e-10 -507.72778 0 1310764 -507.72778 -507.72778 6.9656169e-09 7.660447e-09 5.0007643e-09 8.2356395e-09 -507.72778 0 Loop time of 2.44388 on 1 procs for 1065 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.725792541 -507.727780351 -507.727780351 Force two-norm initial, final = 0.710836 9.81604e-12 Force max component initial, final = 0.506623 6.50567e-12 Final line search alpha, max atom move = 1 6.50567e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1195 | 2.1195 | 2.1195 | 0.0 | 86.73 Neigh | 0.11537 | 0.11537 | 0.11537 | 0.0 | 4.72 Comm | 0.03558 | 0.03558 | 0.03558 | 0.0 | 1.46 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.05 Other | | 0.1719 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310764 -507.82219 -507.82219 76.697837 661.93262 65.81015 -497.64926 -507.82219 0 1310800 -507.82324 -507.82324 -4.5721611 3.933593 4.8669392 -22.517016 -507.82324 0 1310900 -507.8233 -507.8233 2.7913838 -1.8841335 10.83785 -0.57956541 -507.8233 0 1311000 -507.8233 -507.8233 0.0074443826 -0.20993366 0.1387388 0.093528006 -507.8233 0 1311067 -507.8233 -507.8233 -0.01075448 -0.0097057088 -0.0095620239 -0.012995707 -507.8233 0 Loop time of 0.361097 on 1 procs for 303 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 = -507.822191166 -507.823300793 -507.823300793 Force two-norm initial, final = 0.669105 1.5334e-05 Force max component initial, final = 0.522728 1.02648e-05 Final line search alpha, max atom move = 1 1.02648e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29204 | 0.29204 | 0.29204 | 0.0 | 80.88 Neigh | 0.028171 | 0.028171 | 0.028171 | 0.0 | 7.80 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 3.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.09 Other | | 0.0295 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311067 -507.90775 -507.90775 72.028888 598.77005 67.374184 -450.05757 -507.90775 0 1311100 -507.9086 -507.9086 87.768254 165.51439 56.063202 41.727166 -507.9086 0 1311200 -507.90866 -507.90866 1.3376871 9.1373452 -0.62883588 -4.495448 -507.90866 0 1311300 -507.90867 -507.90867 0.098006233 0.026026607 0.21837078 0.049621309 -507.90867 0 1311400 -507.90867 -507.90867 0.013548597 0.004569635 -0.0010265944 0.037102749 -507.90867 0 1311500 -507.90867 -507.90867 0.00068169784 0.0019704362 -0.0018258614 0.0019005187 -507.90867 0 1311600 -507.90867 -507.90867 7.3922805e-07 1.4349748e-05 8.6761911e-06 -2.0808255e-05 -507.90867 0 1311700 -507.90867 -507.90867 4.9099597e-08 4.8695789e-08 4.6355317e-08 5.2247684e-08 -507.90867 0 1311724 -507.90867 -507.90867 -9.9466678e-10 -2.7696973e-09 -2.0885877e-09 1.8742846e-09 -507.90867 0 Loop time of 0.877469 on 1 procs for 657 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 = -507.907746943 -507.908669119 -507.908669119 Force two-norm initial, final = 0.605583 4.45848e-12 Force max component initial, final = 0.472825 2.18649e-12 Final line search alpha, max atom move = 1 2.18649e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73962 | 0.73962 | 0.73962 | 0.0 | 84.29 Neigh | 0.050583 | 0.050583 | 0.050583 | 0.0 | 5.76 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 2.45 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.08 Other | | 0.06495 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311724 -507.97969 -507.97969 13.434311 440.30606 74.722826 -474.72595 -507.97969 0 1311800 -507.9807 -507.9807 -0.5659701 -20.2244 15.933194 2.5932957 -507.9807 0 1311900 -507.98071 -507.98071 -0.13922826 -0.066345261 -0.23625014 -0.11508938 -507.98071 0 1312000 -507.98071 -507.98071 -0.10530183 -0.089284153 -0.057380524 -0.16924082 -507.98071 0 1312100 -507.98071 -507.98071 -0.00062104695 -0.0035658716 -7.0503576e-05 0.0017732343 -507.98071 0 1312102 -507.98071 -507.98071 -0.05991361 -0.0061882195 -0.077916457 -0.095636154 -507.98071 0 Loop time of 0.930562 on 1 procs for 378 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 = -507.979692616 -507.980713038 -507.980713038 Force two-norm initial, final = 0.529258 9.79759e-05 Force max component initial, final = 0.374858 7.55291e-05 Final line search alpha, max atom move = 1 7.55291e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78322 | 0.78322 | 0.78322 | 0.0 | 84.17 Neigh | 0.045198 | 0.045198 | 0.045198 | 0.0 | 4.86 Comm | 0.014078 | 0.014078 | 0.014078 | 0.0 | 1.51 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.08751 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312102 -508.03708 -508.03708 -45.168604 241.70028 92.102459 -469.30855 -508.03708 0 1312200 -508.03801 -508.03801 23.52122 19.927322 11.948316 38.688022 -508.03801 0 1312300 -508.03804 -508.03804 3.1229127 4.8165105 6.9349509 -2.3827232 -508.03804 0 1312400 -508.03804 -508.03804 -1.4313649 -2.1005825 -2.9271433 0.73363103 -508.03804 0 1312500 -508.03804 -508.03804 0.013283874 -0.16056259 0.0095240586 0.19089015 -508.03804 0 1312600 -508.03804 -508.03804 0.10222115 0.035687778 0.086305185 0.18467049 -508.03804 0 1312700 -508.03804 -508.03804 0.011558153 -0.038396763 0.017657152 0.055414069 -508.03804 0 1312800 -508.03804 -508.03804 0.05124509 0.059803648 0.094030571 -9.8951011e-05 -508.03804 0 1312900 -508.03804 -508.03804 -0.00048393449 -9.8876798e-05 -0.00030520913 -0.0010477175 -508.03804 0 1313000 -508.03804 -508.03804 4.4993273e-05 4.5007838e-05 2.1709877e-05 6.8262104e-05 -508.03804 0 1313100 -508.03804 -508.03804 -1.1485997e-08 7.9578411e-08 9.1105851e-09 -1.2314699e-07 -508.03804 0 1313200 -508.03804 -508.03804 -3.7054055e-09 -3.4384711e-09 -3.6874746e-10 -7.3089979e-09 -508.03804 0 1313255 -508.03804 -508.03804 -9.7168611e-09 -8.0284805e-09 -1.185353e-08 -9.2685723e-09 -508.03804 0 Loop time of 2.26114 on 1 procs for 1153 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037078573 -508.038040919 -508.038040919 Force two-norm initial, final = 0.439423 1.40251e-11 Force max component initial, final = 0.370551 9.3582e-12 Final line search alpha, max atom move = 1 9.3582e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 73.16 Neigh | 0.29187 | 0.29187 | 0.29187 | 0.0 | 12.91 Comm | 0.091761 | 0.091761 | 0.091761 | 0.0 | 4.06 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.06 Other | | 0.2217 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 236 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 : 1313255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313255 -508.07849 -508.07849 -63.932887 43.587104 114.08318 -349.46895 -508.07849 0 1313300 -508.07896 -508.07896 -69.298073 -80.793528 -59.214582 -67.88611 -508.07896 0 1313400 -508.07901 -508.07901 4.0489403 2.4445068 7.3129429 2.3893711 -508.07901 0 1313500 -508.07901 -508.07901 3.8421033 1.5829839 5.1560863 4.7872397 -508.07901 0 1313600 -508.07901 -508.07901 -0.30979534 0.055433841 -1.147712 0.16289213 -508.07901 0 1313665 -508.07901 -508.07901 -0.0051831092 0.064359093 -0.049817592 -0.030090829 -508.07901 0 Loop time of 0.576866 on 1 procs for 410 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 = -508.078491098 -508.079010062 -508.079010062 Force two-norm initial, final = 0.304979 0.000121878 Force max component initial, final = 0.275901 5.08045e-05 Final line search alpha, max atom move = 1 5.08045e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47628 | 0.47628 | 0.47628 | 0.0 | 82.56 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 6.35 Comm | 0.016388 | 0.016388 | 0.016388 | 0.0 | 2.84 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04698 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313665 -508.10143 -508.10143 -52.612661 -148.79939 125.40422 -134.44282 -508.10143 0 1313700 -508.10151 -508.10151 0.10417658 -3.8536652 10.411853 -6.2456577 -508.10151 0 1313800 -508.10151 -508.10151 -1.3760989 -2.5174854 0.86386216 -2.4746736 -508.10151 0 1313900 -508.10152 -508.10152 1.5424411 1.9951292 0.4550852 2.1771089 -508.10152 0 1314000 -508.10152 -508.10152 -0.71809961 -1.1696346 -1.3613394 0.37667516 -508.10152 0 1314100 -508.10152 -508.10152 -0.030635926 -0.02173429 -0.037392702 -0.032780787 -508.10152 0 1314200 -508.10152 -508.10152 0.020149795 0.012634761 0.028853608 0.018961016 -508.10152 0 1314300 -508.10152 -508.10152 0.0044188833 0.0041784371 0.0068611666 0.0022170462 -508.10152 0 1314400 -508.10152 -508.10152 3.0987904e-05 7.8883579e-05 -0.00044663769 0.00046071783 -508.10152 0 1314444 -508.10152 -508.10152 5.9697071e-08 9.9434467e-07 -2.1248372e-06 1.3095838e-06 -508.10152 0 Loop time of 1.33235 on 1 procs for 779 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 = -508.101425849 -508.101515314 -508.101515314 Force two-norm initial, final = 0.18991 3.70863e-09 Force max component initial, final = 0.117464 1.67718e-09 Final line search alpha, max atom move = 1 1.67718e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 85.58 Neigh | 0.018127 | 0.018127 | 0.018127 | 0.0 | 1.36 Comm | 0.027586 | 0.027586 | 0.027586 | 0.0 | 2.07 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.07 Other | | 0.1452 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314444 -508.10456 -508.10456 -61.511095 -366.00044 103.95748 77.509678 -508.10456 0 1314500 -508.10463 -508.10463 -0.18847306 -0.26704708 -2.8756499 2.5772778 -508.10463 0 1314600 -508.10464 -508.10464 -2.8988479 -4.5469567 -2.0158978 -2.1336892 -508.10464 0 1314700 -508.10464 -508.10464 0.30077055 2.163899 -0.93588473 -0.32570264 -508.10464 0 1314800 -508.10464 -508.10464 -0.046874006 2.0040752 -0.92666459 -1.2180326 -508.10464 0 1314900 -508.10464 -508.10464 0.0052032714 0.0031314139 -0.028780074 0.041258474 -508.10464 0 1315000 -508.10464 -508.10464 7.0455117e-05 -0.00033208262 0.00086881111 -0.00032536314 -508.10464 0 1315100 -508.10464 -508.10464 1.0402194e-06 5.0497383e-06 -7.8028383e-06 5.8737583e-06 -508.10464 0 1315200 -508.10464 -508.10464 3.0076166e-09 -5.7294328e-08 9.4056874e-08 -2.7739696e-08 -508.10464 0 1315300 -508.10464 -508.10464 7.5495076e-09 8.0043974e-09 -9.9937076e-09 2.4637833e-08 -508.10464 0 1315316 -508.10464 -508.10464 8.5951412e-10 9.1906697e-10 3.5924129e-09 -1.9329375e-09 -508.10464 0 Loop time of 1.48698 on 1 procs for 872 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 = -508.104564057 -508.104635621 -508.104635621 Force two-norm initial, final = 0.307793 3.9431e-12 Force max component initial, final = 0.288912 2.83544e-12 Final line search alpha, max atom move = 1 2.83544e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 88.51 Neigh | 0.0099771 | 0.0099771 | 0.0099771 | 0.0 | 0.67 Comm | 0.027518 | 0.027518 | 0.027518 | 0.0 | 1.85 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.07 Other | | 0.1321 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315316 -508.08871 -508.08871 -85.575239 -540.19186 67.44927 216.01688 -508.08871 0 1315400 -508.08897 -508.08897 -7.9963976 -3.0175654 -12.255785 -8.7158429 -508.08897 0 1315500 -508.08897 -508.08897 0.10799342 0.050751195 0.19773223 0.075496841 -508.08897 0 1315600 -508.08897 -508.08897 0.00014165931 0.001434611 1.9028672e-05 -0.0010286618 -508.08897 0 1315700 -508.08897 -508.08897 2.9067422e-05 2.9546014e-05 2.7608068e-05 3.0048183e-05 -508.08897 0 1315800 -508.08897 -508.08897 4.2053247e-08 4.7479933e-08 6.3654414e-08 1.5025395e-08 -508.08897 0 1315872 -508.08897 -508.08897 7.8030905e-09 1.3081642e-08 4.6899695e-09 5.6376596e-09 -508.08897 0 Loop time of 0.76976 on 1 procs for 556 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 = -508.088713935 -508.088972064 -508.088972064 Force two-norm initial, final = 0.466264 1.26445e-11 Force max component initial, final = 0.426405 1.03283e-11 Final line search alpha, max atom move = 1 1.03283e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64422 | 0.64422 | 0.64422 | 0.0 | 83.69 Neigh | 0.0099926 | 0.0099926 | 0.0099926 | 0.0 | 1.30 Comm | 0.030785 | 0.030785 | 0.030785 | 0.0 | 4.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.08 Other | | 0.08403 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315872 -508.05441 -508.05441 -111.72541 -636.33787 41.015547 260.1461 -508.05441 0 1315900 -508.05473 -508.05473 3.0667422 3.5150574 3.2766848 2.4084844 -508.05473 0 1316000 -508.05475 -508.05475 -0.12999899 0.28027456 -0.33168394 -0.33858759 -508.05475 0 1316100 -508.05475 -508.05475 -0.074380806 -0.055950082 0.09019555 -0.25738789 -508.05475 0 1316200 -508.05475 -508.05475 -0.020581851 -0.025576504 -0.070175391 0.034006343 -508.05475 0 1316300 -508.05475 -508.05475 -0.00017929955 -0.00022846954 8.2864099e-06 -0.00031771553 -508.05475 0 1316393 -508.05475 -508.05475 5.8700092e-06 7.4643817e-06 1.1179016e-05 -1.0333697e-06 -508.05475 0 Loop time of 1.10002 on 1 procs for 521 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.054412149 -508.054748879 -508.054748879 Force two-norm initial, final = 0.548175 1.09637e-08 Force max component initial, final = 0.502287 8.82281e-09 Final line search alpha, max atom move = 1 8.82281e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91157 | 0.91157 | 0.91157 | 0.0 | 82.87 Neigh | 0.031094 | 0.031094 | 0.031094 | 0.0 | 2.83 Comm | 0.047935 | 0.047935 | 0.047935 | 0.0 | 4.36 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.1087 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 28 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 : 1316393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316393 -508.00105 -508.00105 -132.05403 -682.93046 29.974043 256.79433 -508.00105 0 1316400 -508.00131 -508.00131 42.41498 25.284948 110.89389 -8.9339034 -508.00131 0 1316500 -508.00138 -508.00138 0.048229541 -0.0067590266 1.0628242 -0.91137653 -508.00138 0 1316600 -508.00138 -508.00138 -0.15315344 -0.70607563 -0.0016868618 0.24830218 -508.00138 0 1316700 -508.00138 -508.00138 0.21478178 0.049253466 0.65563818 -0.060546299 -508.00138 0 1316800 -508.00138 -508.00138 -0.00069388602 0.0010749522 -9.4378376e-05 -0.0030622319 -508.00138 0 1316874 -508.00138 -508.00138 -3.6613261e-05 0.00017795592 -0.00020050059 -8.7295117e-05 -508.00138 0 Loop time of 0.853652 on 1 procs for 481 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 = -508.001054756 -508.001377864 -508.001377864 Force two-norm initial, final = 0.580477 2.27985e-07 Force max component initial, final = 0.539043 1.58233e-07 Final line search alpha, max atom move = 1 1.58233e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72232 | 0.72232 | 0.72232 | 0.0 | 84.61 Neigh | 0.016594 | 0.016594 | 0.016594 | 0.0 | 1.94 Comm | 0.030389 | 0.030389 | 0.030389 | 0.0 | 3.56 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.08374 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316874 -507.92953 -507.92953 -96.962033 -648.60845 41.746692 315.97566 -507.92953 0 1316900 -507.92995 -507.92995 18.927494 9.5784084 41.192778 6.0112948 -507.92995 0 1317000 -507.92997 -507.92997 1.0354162 1.1567831 1.6379972 0.31146839 -507.92997 0 1317100 -507.92997 -507.92997 1.0361337 1.1157301 0.95536683 1.0373042 -507.92997 0 1317200 -507.92997 -507.92997 0.5541655 0.25002485 0.51436639 0.89810526 -507.92997 0 1317300 -507.92997 -507.92997 -0.011246751 -0.078529265 -0.023233247 0.068022258 -507.92997 0 1317400 -507.92997 -507.92997 -0.0094246436 0.21196559 -0.0030617872 -0.23717773 -507.92997 0 1317500 -507.92997 -507.92997 0.018281537 0.026600944 0.032442369 -0.0041987026 -507.92997 0 1317600 -507.92997 -507.92997 0.00034058022 -0.00079134535 0.00070476327 0.0011083227 -507.92997 0 1317627 -507.92997 -507.92997 -0.006210071 0.0045023705 -0.033387423 0.01025484 -507.92997 0 Loop time of 1.5765 on 1 procs for 753 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929527657 -507.929970678 -507.929970678 Force two-norm initial, final = 0.576608 2.78754e-05 Force max component initial, final = 0.511925 2.63483e-05 Final line search alpha, max atom move = 1 2.63483e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 87.82 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 0.91 Comm | 0.069206 | 0.069206 | 0.069206 | 0.0 | 4.39 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.1073 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317627 -507.84608 -507.84608 32.652149 -487.36527 68.882341 516.43937 -507.84608 0 1317700 -507.84717 -507.84717 -3.8764495 -2.7064336 -3.2989759 -5.6239391 -507.84717 0 1317800 -507.84717 -507.84717 -0.47909278 -0.066788179 -1.2512343 -0.11925588 -507.84717 0 1317900 -507.84717 -507.84717 0.33144689 0.21652596 0.5160088 0.26180592 -507.84717 0 1318000 -507.84717 -507.84717 0.0022384524 0.0025190582 0.0025717072 0.0016245918 -507.84717 0 1318100 -507.84717 -507.84717 3.4472158e-07 1.9877959e-06 2.4618464e-07 -1.1998158e-06 -507.84717 0 1318200 -507.84717 -507.84717 -6.1498469e-10 -1.7398061e-09 -5.959265e-09 5.8541171e-09 -507.84717 0 1318219 -507.84717 -507.84717 1.9830796e-09 7.6280722e-09 2.9590394e-09 -4.6378728e-09 -507.84717 0 Loop time of 0.864364 on 1 procs for 592 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 = -507.846078999 -507.847174142 -507.847174142 Force two-norm initial, final = 0.579563 9.77317e-12 Force max component initial, final = 0.407598 6.02216e-12 Final line search alpha, max atom move = 1 6.02216e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74484 | 0.74484 | 0.74484 | 0.0 | 86.17 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.22 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.07909 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318219 -507.76337 -507.76337 173.28235 -282.59847 87.648901 714.79662 -507.76337 0 1318300 -507.76539 -507.76539 3.8427506 4.5495757 4.0936026 2.8850736 -507.76539 0 1318400 -507.7654 -507.7654 -2.4131282 -3.0124309 -1.139867 -3.0870867 -507.7654 0 1318500 -507.7654 -507.7654 -0.036545951 0.027103265 -0.042840745 -0.093900372 -507.7654 0 1318600 -507.7654 -507.7654 1.2729535e-05 -0.00013995258 2.4927005e-05 0.00015321418 -507.7654 0 1318700 -507.7654 -507.7654 -2.1957677e-09 2.5016837e-08 3.8426268e-08 -7.0030408e-08 -507.7654 0 1318800 -507.7654 -507.7654 -1.1784964e-08 -1.7416512e-08 -8.0176549e-09 -9.9207233e-09 -507.7654 0 1318827 -507.7654 -507.7654 2.2904757e-09 4.835756e-09 1.2684713e-09 7.6719988e-10 -507.7654 0 Loop time of 0.802935 on 1 procs for 608 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.763370614 -507.765397841 -507.765397841 Force two-norm initial, final = 0.638149 4.67464e-12 Force max component initial, final = 0.564196 3.81814e-12 Final line search alpha, max atom move = 1 3.81814e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65477 | 0.65477 | 0.65477 | 0.0 | 81.55 Neigh | 0.04287 | 0.04287 | 0.04287 | 0.0 | 5.34 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.83 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.08176 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318827 -507.69115 -507.69115 189.03222 -188.95534 81.538357 674.51363 -507.69115 0 1318900 -507.6929 -507.6929 -11.208231 -5.8251613 -19.377374 -8.4221585 -507.6929 0 1319000 -507.69291 -507.69291 0.54152045 -1.681284 1.8562977 1.4495477 -507.69291 0 1319100 -507.69291 -507.69291 0.034683807 0.33403129 0.073824728 -0.30380459 -507.69291 0 1319200 -507.69291 -507.69291 0.00064032811 -0.0010911906 0.0028067031 0.00020547181 -507.69291 0 1319300 -507.69291 -507.69291 -4.5122833e-05 -5.0622799e-05 -4.364398e-05 -4.1101719e-05 -507.69291 0 1319400 -507.69291 -507.69291 -1.2458738e-07 -1.1701842e-06 -3.5129838e-07 1.1477204e-06 -507.69291 0 1319500 -507.69291 -507.69291 7.5748176e-09 5.489226e-09 4.3991925e-08 -2.6756698e-08 -507.69291 0 1319600 -507.69291 -507.69291 -4.3184027e-09 -3.1126493e-09 -2.5518578e-10 -9.5873731e-09 -507.69291 0 1319601 -507.69291 -507.69291 3.0555817e-09 4.6884656e-09 5.901496e-09 -1.4232164e-09 -507.69291 0 Loop time of 1.24108 on 1 procs for 774 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 = -507.691148293 -507.692914742 -507.692914742 Force two-norm initial, final = 0.582028 6.17259e-12 Force max component initial, final = 0.53251 4.65991e-12 Final line search alpha, max atom move = 1 4.65991e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 85.08 Neigh | 0.065066 | 0.065066 | 0.065066 | 0.0 | 5.24 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 2.15 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.09239 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319601 -507.6325 -507.6325 196.26309 -61.55011 75.730511 574.60887 -507.6325 0 1319700 -507.63373 -507.63373 6.7384462 18.696743 -5.4857497 7.0043448 -507.63373 0 1319800 -507.63373 -507.63373 -0.37089314 -0.59756363 -0.340741 -0.17437479 -507.63373 0 1319900 -507.63373 -507.63373 -0.097509748 -0.15082355 -0.070915081 -0.070790613 -507.63373 0 1320000 -507.63373 -507.63373 3.3078922e-05 5.360548e-05 2.0496494e-05 2.5134792e-05 -507.63373 0 1320100 -507.63373 -507.63373 3.9965472e-08 -9.209241e-08 -1.6690248e-07 3.7889131e-07 -507.63373 0 1320199 -507.63373 -507.63373 3.0925734e-09 1.4101428e-09 6.1382288e-09 1.7293486e-09 -507.63373 0 Loop time of 0.894567 on 1 procs for 598 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 = -507.632495345 -507.633733617 -507.633733617 Force two-norm initial, final = 0.480362 6.01824e-12 Force max component initial, final = 0.453739 4.84802e-12 Final line search alpha, max atom move = 1 4.84802e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72604 | 0.72604 | 0.72604 | 0.0 | 81.16 Neigh | 0.040592 | 0.040592 | 0.040592 | 0.0 | 4.54 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 2.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.1056 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320199 -507.59048 -507.59048 178.71192 38.229281 60.54995 437.35653 -507.59048 0 1320200 -507.5905 -507.5905 -95.831906 -136.60101 -128.42896 -22.465745 -507.5905 0 1320300 -507.59115 -507.59115 0.012018858 1.7341167 -1.0752617 -0.62279842 -507.59115 0 1320400 -507.59115 -507.59115 -0.97074178 -0.51894665 -2.2435594 -0.14971924 -507.59115 0 1320500 -507.59115 -507.59115 0.16487372 0.61510461 0.22197379 -0.34245724 -507.59115 0 1320600 -507.59115 -507.59115 -0.0093487568 -0.25434986 0.0046564914 0.2216471 -507.59115 0 1320700 -507.59115 -507.59115 -9.9492923e-05 0.0012652726 0.0001988012 -0.0017625526 -507.59115 0 1320759 -507.59115 -507.59115 1.3737387e-06 3.0516157e-05 -1.2740497e-05 -1.3654444e-05 -507.59115 0 Loop time of 0.741922 on 1 procs for 560 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.590476627 -507.591150188 -507.591150188 Force two-norm initial, final = 0.363168 5.92564e-08 Force max component initial, final = 0.345437 2.41066e-08 Final line search alpha, max atom move = 1 2.41066e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61666 | 0.61666 | 0.61666 | 0.0 | 83.12 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 3.11 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 2.68 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.08148 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320759 -507.56601 -507.56601 102.77198 28.598115 32.28909 247.42873 -507.56601 0 1320800 -507.56618 -507.56618 -6.9391275 1.13642 -8.4752824 -13.47852 -507.56618 0 1320900 -507.56619 -507.56619 0.37065119 -0.55253361 0.036793094 1.6276941 -507.56619 0 1321000 -507.56619 -507.56619 -0.0009947857 -0.011282754 -0.013927191 0.022225588 -507.56619 0 1321100 -507.56619 -507.56619 -0.0025642269 -0.011155854 -0.0041290202 0.0075921931 -507.56619 0 1321200 -507.56619 -507.56619 2.0529365e-09 2.2774126e-08 -2.6898142e-08 1.0282826e-08 -507.56619 0 1321300 -507.56619 -507.56619 3.7047464e-08 3.3366556e-08 4.8194741e-08 2.9581096e-08 -507.56619 0 1321352 -507.56619 -507.56619 -2.2641427e-09 -2.7321561e-09 -2.1013677e-09 -1.9589043e-09 -507.56619 0 Loop time of 0.921237 on 1 procs for 593 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 = -507.566007933 -507.566194499 -507.566194499 Force two-norm initial, final = 0.203759 4.04786e-12 Force max component initial, final = 0.195465 2.15857e-12 Final line search alpha, max atom move = 1 2.15857e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 87.91 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 2.95 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 2.26 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.08 Other | | 0.06263 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321352 -507.55851 -507.55851 8.4854429 -2.8332158 -4.9068399 33.196384 -507.55851 0 1321400 -507.55853 -507.55853 -0.049977434 -3.1006192 -3.9441643 6.8948511 -507.55853 0 1321500 -507.55853 -507.55853 3.2997078 3.0250714 4.9017477 1.9723044 -507.55853 0 1321600 -507.55853 -507.55853 -1.0010237 -0.11432127 -1.507084 -1.3816658 -507.55853 0 1321700 -507.55853 -507.55853 0.28520219 -0.22761794 0.5397527 0.54347181 -507.55853 0 1321800 -507.55853 -507.55853 -0.00087798798 -0.00063023682 -0.0074646895 0.0054609624 -507.55853 0 1321900 -507.55853 -507.55853 -0.00020811987 -0.001705701 0.00089473594 0.00018660548 -507.55853 0 1322000 -507.55853 -507.55853 -5.1525733e-06 -4.2454398e-06 -2.1195341e-06 -9.092746e-06 -507.55853 0 1322100 -507.55853 -507.55853 2.8165514e-07 8.7230193e-07 -6.260255e-08 3.5266052e-08 -507.55853 0 1322200 -507.55853 -507.55853 -1.0641021e-08 -1.2134203e-08 -1.3332384e-08 -6.4564763e-09 -507.55853 0 1322300 -507.55853 -507.55853 -1.0655586e-08 -1.2027444e-10 -9.0547995e-09 -2.2791685e-08 -507.55853 0 1322373 -507.55853 -507.55853 -3.7828572e-09 -4.3633816e-09 7.9907702e-10 -7.7842669e-09 -507.55853 0 Loop time of 1.9762 on 1 procs for 1021 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.558508107 -507.558531524 -507.558531524 Force two-norm initial, final = 0.0335244 8.2317e-12 Force max component initial, final = 0.0262276 6.15009e-12 Final line search alpha, max atom move = 1 6.15009e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 83.99 Neigh | 0.059862 | 0.059862 | 0.059862 | 0.0 | 3.03 Comm | 0.051799 | 0.051799 | 0.051799 | 0.0 | 2.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.07 Other | | 0.2031 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322373 -507.56891 -507.56891 -89.601742 -36.438011 -46.239081 -186.12813 -507.56891 0 1322400 -507.56916 -507.56916 2.9574948 -19.222934 0.4149368 27.680482 -507.56916 0 1322500 -507.56918 -507.56918 -0.033736676 0.29238801 -1.0174099 0.62381188 -507.56918 0 1322600 -507.56918 -507.56918 1.4744898 0.19793423 1.7881353 2.4373997 -507.56918 0 1322700 -507.56918 -507.56918 -0.9210296 -1.119429 -0.75503223 -0.88862755 -507.56918 0 1322800 -507.56918 -507.56918 0.43684067 0.24195502 0.62736822 0.44119876 -507.56918 0 1322900 -507.56918 -507.56918 0.00025465437 0.00012626791 -0.0011537573 0.0017914525 -507.56918 0 1323000 -507.56918 -507.56918 1.622173e-05 2.8075289e-05 7.1875499e-07 1.9871146e-05 -507.56918 0 1323014 -507.56918 -507.56918 1.7613082e-05 1.7928438e-05 2.1645547e-05 1.3265263e-05 -507.56918 0 Loop time of 0.942694 on 1 procs for 641 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.568910227 -507.569175773 -507.569175773 Force two-norm initial, final = 0.168494 3.15317e-08 Force max component initial, final = 0.147055 1.70999e-08 Final line search alpha, max atom move = 1 1.70999e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79988 | 0.79988 | 0.79988 | 0.0 | 84.85 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.12 Comm | 0.042503 | 0.042503 | 0.042503 | 0.0 | 4.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.07942 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323014 -507.59832 -507.59832 -140.74862 22.68675 -81.427671 -363.50495 -507.59832 0 1323100 -507.5991 -507.5991 -16.847879 -13.02292 -21.775441 -15.745277 -507.5991 0 1323200 -507.59911 -507.59911 2.7390517 2.9329274 4.0364853 1.2477423 -507.59911 0 1323300 -507.59911 -507.59911 0.16896234 -0.0017943924 0.22249826 0.28618316 -507.59911 0 1323400 -507.59911 -507.59911 -0.024748806 -0.025128842 -0.015446285 -0.033671291 -507.59911 0 1323500 -507.59911 -507.59911 -5.1724522e-05 -0.00017765206 0.0029795227 -0.0029570442 -507.59911 0 1323600 -507.59911 -507.59911 -1.2543558e-06 -2.0114571e-06 -1.0892804e-06 -6.6232995e-07 -507.59911 0 1323700 -507.59911 -507.59911 1.3979284e-07 3.3291619e-07 3.7051195e-07 -2.8404963e-07 -507.59911 0 1323800 -507.59911 -507.59911 9.5728995e-09 -6.8286506e-09 9.3042836e-10 3.4616921e-08 -507.59911 0 1323819 -507.59911 -507.59911 -3.8602753e-09 -3.7035249e-09 -1.9828652e-09 -5.8944358e-09 -507.59911 0 Loop time of 1.64624 on 1 procs for 805 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.598324068 -507.59910665 -507.59910665 Force two-norm initial, final = 0.315365 7.67204e-12 Force max component initial, final = 0.287163 4.65631e-12 Final line search alpha, max atom move = 1 4.65631e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 83.12 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 1.89 Comm | 0.064295 | 0.064295 | 0.064295 | 0.0 | 3.91 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1815 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323819 -507.64577 -507.64577 -142.27889 163.16022 -103.26151 -486.73538 -507.64577 0 1323900 -507.64711 -507.64711 0.48370612 -8.1585229 6.4213106 3.1883306 -507.64711 0 1324000 -507.64712 -507.64712 -0.57299727 0.89902344 0.20220145 -2.8202167 -507.64712 0 1324100 -507.64712 -507.64712 -0.22247432 -0.77874558 -0.41310918 0.52443181 -507.64712 0 1324200 -507.64712 -507.64712 0.068778414 0.052325825 0.075700246 0.078309173 -507.64712 0 1324242 -507.64712 -507.64712 -0.01284206 0.0087053875 0.043791973 -0.09102354 -507.64712 0 Loop time of 0.500731 on 1 procs for 423 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 = -507.645765159 -507.647120435 -507.647120435 Force two-norm initial, final = 0.438476 9.16087e-05 Force max component initial, final = 0.384438 7.18923e-05 Final line search alpha, max atom move = 1 7.18923e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4113 | 0.4113 | 0.4113 | 0.0 | 82.14 Neigh | 0.032265 | 0.032265 | 0.032265 | 0.0 | 6.44 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.04158 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324242 -507.70888 -507.70888 -141.54367 277.37776 -120.51309 -581.49568 -507.70888 0 1324300 -507.71071 -507.71071 -45.333844 -61.233543 -83.630302 8.8623133 -507.71071 0 1324400 -507.71079 -507.71079 0.42479228 1.6006991 0.27472317 -0.60104547 -507.71079 0 1324500 -507.71079 -507.71079 -0.25517617 -0.079187173 -0.1737909 -0.51255044 -507.71079 0 1324600 -507.71079 -507.71079 0.05080716 0.58037481 -0.27384626 -0.15410707 -507.71079 0 1324700 -507.71079 -507.71079 0.0016937015 -0.0025826261 0.017364558 -0.009700827 -507.71079 0 1324800 -507.71079 -507.71079 0.0003743922 -0.0012841211 0.001681743 0.00072555477 -507.71079 0 1324900 -507.71079 -507.71079 7.8767597e-06 -8.5197157e-06 2.0601963e-06 3.0089799e-05 -507.71079 0 1325000 -507.71079 -507.71079 5.1009402e-08 -6.5834162e-07 -3.2001729e-07 1.1313871e-06 -507.71079 0 1325100 -507.71079 -507.71079 -1.9018768e-09 -1.3325165e-08 2.5062015e-08 -1.7442481e-08 -507.71079 0 1325190 -507.71079 -507.71079 3.6715868e-09 9.0686387e-09 5.5966823e-09 -3.6505606e-09 -507.71079 0 Loop time of 1.65433 on 1 procs for 948 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.708882578 -507.710790386 -507.710790386 Force two-norm initial, final = 0.545553 9.11502e-12 Force max component initial, final = 0.459176 7.15852e-12 Final line search alpha, max atom move = 1 7.15852e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 86.93 Neigh | 0.061646 | 0.061646 | 0.061646 | 0.0 | 3.73 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 2.68 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.07 Other | | 0.1089 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325190 -507.78374 -507.78374 -78.395966 428.0833 -124.00912 -539.26207 -507.78374 0 1325200 -507.78497 -507.78497 -12.654723 302.51134 -285.22313 -55.252379 -507.78497 0 1325300 -507.78529 -507.78529 1.9051656 2.0879122 0.42076968 3.2068148 -507.78529 0 1325400 -507.78529 -507.78529 0.31360026 0.32940255 0.24957807 0.36182017 -507.78529 0 1325500 -507.78529 -507.78529 0.015754192 0.021625324 -0.0091086882 0.03474594 -507.78529 0 1325600 -507.78529 -507.78529 -1.8203105e-05 -1.7001441e-05 -1.685732e-05 -2.0750553e-05 -507.78529 0 1325700 -507.78529 -507.78529 -3.7583633e-07 -1.9008343e-07 -6.9843198e-07 -2.3899357e-07 -507.78529 0 1325800 -507.78529 -507.78529 -1.1956324e-08 -1.7178005e-08 -3.2772691e-08 1.4081725e-08 -507.78529 0 1325897 -507.78529 -507.78529 1.3338228e-09 1.8421011e-09 1.1818033e-09 9.7756386e-10 -507.78529 0 Loop time of 1.55809 on 1 procs for 707 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 = -507.783739187 -507.785292389 -507.785292389 Force two-norm initial, final = 0.575004 2.68993e-12 Force max component initial, final = 0.425721 1.45374e-12 Final line search alpha, max atom move = 1 1.45374e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 83.08 Neigh | 0.067338 | 0.067338 | 0.067338 | 0.0 | 4.32 Comm | 0.049667 | 0.049667 | 0.049667 | 0.0 | 3.19 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1457 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325897 -507.85842 -507.85842 71.93685 647.23309 -93.193913 -338.22863 -507.85842 0 1325900 -507.85855 -507.85855 -28.812571 -12.431136 160.33605 -234.34263 -507.85855 0 1326000 -507.85904 -507.85904 4.0529958 -8.28364 4.8114305 15.631197 -507.85904 0 1326100 -507.85905 -507.85905 -0.51007464 -0.99963162 -0.4705197 -0.060072597 -507.85905 0 1326200 -507.85905 -507.85905 0.069140285 -0.56359805 0.42288756 0.34813135 -507.85905 0 1326300 -507.85905 -507.85905 0.011781952 0.0013805454 0.0027874389 0.031177872 -507.85905 0 1326400 -507.85905 -507.85905 -5.815528e-08 -2.3461467e-08 -1.5943935e-07 8.4349782e-09 -507.85905 0 1326500 -507.85905 -507.85905 -2.5793367e-09 -1.1596555e-08 -7.9711154e-10 4.6556562e-09 -507.85905 0 1326562 -507.85905 -507.85905 5.7286481e-09 5.1867421e-09 5.7761163e-09 6.2230859e-09 -507.85905 0 Loop time of 1.25039 on 1 procs for 665 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.858424987 -507.859046766 -507.859046766 Force two-norm initial, final = 0.589215 1.01585e-11 Force max component initial, final = 0.510873 4.91276e-12 Final line search alpha, max atom move = 1 4.91276e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9866 | 0.9866 | 0.9866 | 0.0 | 78.90 Neigh | 0.091745 | 0.091745 | 0.091745 | 0.0 | 7.34 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 2.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.1454 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 82 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 : 1326562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326562 -507.92238 -507.92238 138.45556 723.20799 -55.978364 -251.86294 -507.92238 0 1326600 -507.92272 -507.92272 -34.644234 -14.596564 -30.143614 -59.192526 -507.92272 0 1326700 -507.92275 -507.92275 1.3815286 -0.073481553 3.7823276 0.4357398 -507.92275 0 1326800 -507.92275 -507.92275 0.36085084 -0.41928655 1.0387076 0.4631315 -507.92275 0 1326900 -507.92275 -507.92275 0.050747035 -0.10849684 0.42221544 -0.16147749 -507.92275 0 1327000 -507.92275 -507.92275 0.00058334673 -0.0032050078 -0.0078200668 0.012775115 -507.92275 0 1327100 -507.92275 -507.92275 4.9480216e-06 6.3225923e-05 0.00011294142 -0.00016132328 -507.92275 0 1327200 -507.92275 -507.92275 2.2617271e-06 1.5185305e-06 1.2193863e-06 4.0472644e-06 -507.92275 0 1327300 -507.92275 -507.92275 -2.0694993e-08 -1.2697528e-07 4.3284851e-08 2.1605449e-08 -507.92275 0 1327346 -507.92275 -507.92275 -2.7343196e-08 -4.1897009e-08 -1.453657e-08 -2.559601e-08 -507.92275 0 Loop time of 1.80945 on 1 procs for 784 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 = -507.92238272 -507.922752389 -507.922752389 Force two-norm initial, final = 0.609695 4.1272e-11 Force max component initial, final = 0.570826 3.30601e-11 Final line search alpha, max atom move = 1 3.30601e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5033 | 1.5033 | 1.5033 | 0.0 | 83.08 Neigh | 0.071499 | 0.071499 | 0.071499 | 0.0 | 3.95 Comm | 0.070144 | 0.070144 | 0.070144 | 0.0 | 3.88 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1633 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327346 -507.97275 -507.97275 140.81833 689.83416 -31.539355 -235.83981 -507.97275 0 1327400 -507.97309 -507.97309 45.352206 57.396871 46.86893 31.790816 -507.97309 0 1327500 -507.9731 -507.9731 0.51411918 -0.58971735 1.3065384 0.82553651 -507.9731 0 1327600 -507.9731 -507.9731 0.18884364 0.26218474 0.056936387 0.24740978 -507.9731 0 1327700 -507.9731 -507.9731 0.0064658729 0.0014264986 0.0095542024 0.0084169176 -507.9731 0 1327800 -507.9731 -507.9731 0.00067233884 -0.001062076 0.0033618573 -0.00028276481 -507.9731 0 1327900 -507.9731 -507.9731 -2.4021838e-06 -1.1904196e-06 -5.1551879e-06 -8.6094383e-07 -507.9731 0 1327978 -507.9731 -507.9731 -5.5258283e-09 -7.0692577e-09 -3.4038244e-09 -6.1044028e-09 -507.9731 0 Loop time of 1.4577 on 1 procs for 632 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 = -507.972753543 -507.973101227 -507.973101227 Force two-norm initial, final = 0.579425 9.65091e-12 Force max component initial, final = 0.544499 5.57844e-12 Final line search alpha, max atom move = 1 5.57844e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 86.71 Neigh | 0.047401 | 0.047401 | 0.047401 | 0.0 | 3.25 Comm | 0.03332 | 0.03332 | 0.03332 | 0.0 | 2.29 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.05 Other | | 0.1121 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327978 -508.00938 -508.00938 115.87083 586.74759 -25.259634 -213.87546 -508.00938 0 1328000 -508.00964 -508.00964 -37.831324 -53.200239 -45.773291 -14.520443 -508.00964 0 1328100 -508.00969 -508.00969 -0.065337291 0.24288037 0.01938141 -0.45827366 -508.00969 0 1328200 -508.00969 -508.00969 -0.063299705 -0.059233134 -0.12246304 -0.0082029428 -508.00969 0 1328300 -508.00969 -508.00969 -0.11772712 0.0082792699 0.0033411132 -0.36480175 -508.00969 0 1328312 -508.00969 -508.00969 -0.024579405 0.015202951 0.074274791 -0.16321596 -508.00969 0 Loop time of 0.738802 on 1 procs for 334 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 = -508.009384367 -508.00968685 -508.00968685 Force two-norm initial, final = 0.496945 0.000145429 Force max component initial, final = 0.463143 0.000128853 Final line search alpha, max atom move = 1 0.000128853 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 85.17 Neigh | 0.019221 | 0.019221 | 0.019221 | 0.0 | 2.60 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 1.46 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.05 Other | | 0.07916 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328312 -508.03168 -508.03168 79.115582 409.77661 -36.004021 -136.42584 -508.03168 0 1328400 -508.03181 -508.03181 0.65202499 -2.5734529 1.6716988 2.857829 -508.03181 0 1328500 -508.03181 -508.03181 0.72265276 1.626208 -1.6600598 2.2018101 -508.03181 0 1328600 -508.03181 -508.03181 0.081845487 0.65825896 -0.30283875 -0.10988375 -508.03181 0 1328700 -508.03181 -508.03181 -0.26280267 -0.2700437 -0.24233804 -0.27602628 -508.03181 0 1328800 -508.03181 -508.03181 -0.0015955539 -0.00085349875 -0.0023588714 -0.0015742914 -508.03181 0 1328900 -508.03181 -508.03181 -1.5497357e-07 -8.0773846e-06 1.2883673e-06 6.3240966e-06 -508.03181 0 1329000 -508.03181 -508.03181 5.8781761e-08 4.9912793e-08 1.7422235e-07 -4.7789862e-08 -508.03181 0 1329087 -508.03181 -508.03181 5.5294897e-09 5.3563412e-09 8.7707272e-09 2.4614007e-09 -508.03181 0 Loop time of 1.33878 on 1 procs for 775 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031677539 -508.031807812 -508.031807812 Force two-norm initial, final = 0.34419 9.56386e-12 Force max component initial, final = 0.323457 6.92374e-12 Final line search alpha, max atom move = 1 6.92374e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 85.50 Neigh | 0.043194 | 0.043194 | 0.043194 | 0.0 | 3.23 Comm | 0.038027 | 0.038027 | 0.038027 | 0.0 | 2.84 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1119 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329087 -508.03755 -508.03755 52.146679 180.81445 -50.245712 25.871296 -508.03755 0 1329100 -508.03757 -508.03757 -20.657274 -34.255983 -8.7706526 -18.945185 -508.03757 0 1329200 -508.03758 -508.03758 -1.0248591 -4.0677747 0.98806438 0.005132998 -508.03758 0 1329300 -508.03758 -508.03758 -1.0348745 -1.8160193 -0.81872209 -0.46988196 -508.03758 0 1329400 -508.03758 -508.03758 -0.33851458 -0.29931019 0.48982155 -1.2060551 -508.03758 0 1329500 -508.03758 -508.03758 0.067998011 1.0488731 -0.63001493 -0.21486418 -508.03758 0 1329600 -508.03758 -508.03758 0.00157702 -0.016792942 0.0262073 -0.0046832979 -508.03758 0 1329700 -508.03758 -508.03758 0.00011479505 0.00036575479 -1.3976288e-05 -7.3933448e-06 -508.03758 0 1329800 -508.03758 -508.03758 5.6053289e-08 -2.4352598e-07 6.3077611e-08 3.4860824e-07 -508.03758 0 1329879 -508.03758 -508.03758 -1.2303122e-08 -2.6447433e-08 -1.0006473e-08 -4.554606e-10 -508.03758 0 Loop time of 1.18537 on 1 procs for 792 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 = -508.03755233 -508.037578529 -508.037578529 Force two-norm initial, final = 0.150647 2.36186e-11 Force max component initial, final = 0.142728 2.08757e-11 Final line search alpha, max atom move = 1 2.08757e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 90.32 Neigh | 0.003006 | 0.003006 | 0.003006 | 0.0 | 0.25 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 1.93 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.08776 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329879 -508.02545 -508.02545 65.025742 -9.6781911 -42.041751 246.79717 -508.02545 0 1329900 -508.02574 -508.02574 -9.002177 -9.6182783 -7.9745289 -9.4137239 -508.02574 0 1330000 -508.02577 -508.02577 -0.072949514 -4.5495292 6.0480629 -1.7173822 -508.02577 0 1330100 -508.02577 -508.02577 -0.57345577 -1.4586027 -1.4402945 1.17853 -508.02577 0 1330200 -508.02577 -508.02577 0.34038685 0.83711538 0.40567551 -0.22163035 -508.02577 0 1330300 -508.02577 -508.02577 0.061539816 0.062063055 0.054257202 0.068299192 -508.02577 0 1330400 -508.02577 -508.02577 0.0026555602 0.0021421981 0.0022563686 0.0035681139 -508.02577 0 1330500 -508.02577 -508.02577 2.0222563e-06 8.9802936e-07 9.5659866e-07 4.2121408e-06 -508.02577 0 1330600 -508.02577 -508.02577 5.6162241e-08 7.722491e-08 1.1415658e-07 -2.289477e-08 -508.02577 0 1330700 -508.02577 -508.02577 8.8178361e-09 1.5447423e-08 -2.7017757e-08 3.8023842e-08 -508.02577 0 1330709 -508.02577 -508.02577 -8.1652337e-09 -2.4668549e-08 -6.3583297e-09 6.5311781e-09 -508.02577 0 Loop time of 1.20157 on 1 procs for 830 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 = -508.025451068 -508.025773189 -508.025773189 Force two-norm initial, final = 0.21032 2.14916e-11 Force max component initial, final = 0.194819 1.94751e-11 Final line search alpha, max atom move = 1 1.94751e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 84.97 Neigh | 0.020995 | 0.020995 | 0.020995 | 0.0 | 1.75 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.01306 | 0.01306 | 0.01306 | 0.0 | 1.09 Other | | 0.122 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330709 -507.99579 -507.99579 69.111044 -184.96694 -29.815052 422.11512 -507.99579 0 1330800 -507.99662 -507.99662 1.0327002 1.8799424 -2.90308 4.1212381 -507.99662 0 1330900 -507.99662 -507.99662 -2.6581302 -1.3388398 -3.1242943 -3.5112566 -507.99662 0 1331000 -507.99662 -507.99662 1.6811877 1.7153859 1.700261 1.6279163 -507.99662 0 1331100 -507.99662 -507.99662 0.17904987 0.30578297 -0.33456292 0.56592956 -507.99662 0 1331200 -507.99662 -507.99662 0.0045298017 0.0057813055 0.0034680974 0.0043400021 -507.99662 0 1331300 -507.99662 -507.99662 5.3981114e-06 3.6026356e-06 1.4393316e-05 -1.8016172e-06 -507.99662 0 1331400 -507.99662 -507.99662 3.2206777e-07 5.5638657e-07 -1.9999646e-07 6.0981321e-07 -507.99662 0 1331500 -507.99662 -507.99662 5.9321503e-08 5.5791526e-08 6.5444169e-08 5.6728814e-08 -507.99662 0 1331599 -507.99662 -507.99662 7.1030712e-09 7.7242493e-09 9.0125868e-09 4.5723775e-09 -507.99662 0 Loop time of 1.87768 on 1 procs for 890 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 = -507.995786489 -507.996623217 -507.996623217 Force two-norm initial, final = 0.382848 1.06377e-11 Force max component initial, final = 0.333241 7.11564e-12 Final line search alpha, max atom move = 1 7.11564e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 86.47 Neigh | 0.010661 | 0.010661 | 0.010661 | 0.0 | 0.57 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 1.39 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.216 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331599 -507.94939 -507.94939 26.427634 -366.56618 -31.915855 477.76494 -507.94939 0 1331600 -507.94946 -507.94946 -29.87137 -30.458303 14.255627 -73.411433 -507.94946 0 1331700 -507.95041 -507.95041 0.54644001 -1.3103785 3.2323134 -0.28261484 -507.95041 0 1331800 -507.95042 -507.95042 0.063718936 0.04836082 0.072050583 0.070745407 -507.95042 0 1331900 -507.95042 -507.95042 -0.060858973 -0.13016419 -0.011929152 -0.040483579 -507.95042 0 1332000 -507.95042 -507.95042 3.6134307e-05 0.00066002427 0.00037666034 -0.00092828168 -507.95042 0 1332100 -507.95042 -507.95042 9.6648249e-11 2.7841304e-10 -1.5085137e-09 1.5200454e-09 -507.95042 0 1332105 -507.95042 -507.95042 3.6001507e-09 1.3567285e-08 7.9335699e-09 -1.0700403e-08 -507.95042 0 Loop time of 0.683936 on 1 procs for 506 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 = -507.949390184 -507.950416307 -507.950416307 Force two-norm initial, final = 0.494252 1.6152e-11 Force max component initial, final = 0.377216 1.07148e-11 Final line search alpha, max atom move = 1 1.07148e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57219 | 0.57219 | 0.57219 | 0.0 | 83.66 Neigh | 0.03763 | 0.03763 | 0.03763 | 0.0 | 5.50 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 2.28 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.05792 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332105 -507.88636 -507.88636 -47.711043 -534.8502 -49.931482 441.64856 -507.88636 0 1332200 -507.88723 -507.88723 8.6865955 11.331239 6.3120987 8.4164485 -507.88723 0 1332300 -507.88724 -507.88724 -0.94697637 0.94848049 0.39262455 -4.1820342 -507.88724 0 1332400 -507.88724 -507.88724 -0.36587495 1.0447446 -0.72140505 -1.4209644 -507.88724 0 1332500 -507.88724 -507.88724 -0.056681273 -0.076881128 -0.026249709 -0.066912981 -507.88724 0 1332600 -507.88724 -507.88724 -0.0015237892 -0.00092710291 -0.0023755012 -0.0012687634 -507.88724 0 1332700 -507.88724 -507.88724 -1.5204037e-06 -0.00010413215 8.8159024e-05 1.1411914e-05 -507.88724 0 1332800 -507.88724 -507.88724 1.0688403e-07 -9.7042721e-07 -1.4655367e-06 2.756616e-06 -507.88724 0 1332900 -507.88724 -507.88724 5.2850075e-09 1.9514577e-08 -1.1011922e-09 -2.5583627e-09 -507.88724 0 1332914 -507.88724 -507.88724 8.2310516e-09 1.2889847e-08 9.0129163e-09 2.7903919e-09 -507.88724 0 Loop time of 1.75382 on 1 procs for 809 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.886356841 -507.887243746 -507.887243746 Force two-norm initial, final = 0.563357 1.35446e-11 Force max component initial, final = 0.422324 1.01807e-11 Final line search alpha, max atom move = 1 1.01807e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 88.25 Neigh | 0.050092 | 0.050092 | 0.050092 | 0.0 | 2.86 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 1.57 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1272 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332914 -507.80748 -507.80748 -103.33498 -656.22501 -76.375467 422.59552 -507.80748 0 1333000 -507.80832 -507.80832 -1.5076477 1.1946925 2.5507693 -8.2684048 -507.80832 0 1333100 -507.80833 -507.80833 -0.080573263 0.51109004 -0.42329085 -0.32951898 -507.80833 0 1333200 -507.80833 -507.80833 0.24637999 0.48309598 0.012333898 0.24371009 -507.80833 0 1333300 -507.80833 -507.80833 5.3128902e-05 0.0011222407 0.0050589267 -0.0060217807 -507.80833 0 1333400 -507.80833 -507.80833 -2.0752203e-08 -2.4802769e-08 -9.8014721e-08 6.0560879e-08 -507.80833 0 1333465 -507.80833 -507.80833 4.8215339e-09 4.3551421e-10 -2.7724367e-11 1.4056812e-08 -507.80833 0 Loop time of 1.07178 on 1 procs for 551 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.80747932 -507.808327268 -507.808327268 Force two-norm initial, final = 0.631401 1.3826e-11 Force max component initial, final = 0.51818 1.10976e-11 Final line search alpha, max atom move = 1 1.10976e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82124 | 0.82124 | 0.82124 | 0.0 | 76.62 Neigh | 0.10154 | 0.10154 | 0.10154 | 0.0 | 9.47 Comm | 0.058752 | 0.058752 | 0.058752 | 0.0 | 5.48 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.06 Other | | 0.08947 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333465 -507.8674 -507.8674 -108.40024 -80.110172 207.05796 -452.14849 -507.8674 0 1333500 -507.86808 -507.86808 -27.305028 -29.224592 -34.000587 -18.689905 -507.86808 0 1333600 -507.86813 -507.86813 -0.18471279 -0.31362404 -1.215617 0.97510271 -507.86813 0 1333700 -507.86813 -507.86813 1.3362037 1.2190424 1.2140945 1.5754743 -507.86813 0 1333800 -507.86813 -507.86813 -0.27030781 -0.81561949 -0.055017479 0.059713535 -507.86813 0 1333900 -507.86813 -507.86813 -0.52239964 -0.95757334 -0.1184092 -0.49121639 -507.86813 0 1334000 -507.86813 -507.86813 -0.0038673322 -0.0055098575 -0.0022390344 -0.0038531047 -507.86813 0 1334100 -507.86813 -507.86813 -8.4915722e-07 2.795713e-05 -2.4383021e-06 -2.8066299e-05 -507.86813 0 1334200 -507.86813 -507.86813 1.0001301e-07 -8.6703364e-08 2.0361798e-08 3.663806e-07 -507.86813 0 1334300 -507.86813 -507.86813 -1.7125634e-08 -1.8658193e-08 -1.3201048e-08 -1.951766e-08 -507.86813 0 1334371 -507.86813 -507.86813 6.6273616e-09 6.4933014e-09 3.6778568e-09 9.7109265e-09 -507.86813 0 Loop time of 1.60437 on 1 procs for 906 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 = -507.867400312 -507.868126833 -507.868126833 Force two-norm initial, final = 0.413248 9.76962e-12 Force max component initial, final = 0.357034 7.66848e-12 Final line search alpha, max atom move = 1 7.66848e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 85.62 Neigh | 0.069957 | 0.069957 | 0.069957 | 0.0 | 4.36 Comm | 0.045067 | 0.045067 | 0.045067 | 0.0 | 2.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.07 Other | | 0.1142 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334371 -507.78451 -507.78451 -103.54573 -683.86195 -54.485665 427.71043 -507.78451 0 1334400 -507.78532 -507.78532 10.328497 21.720064 -16.642952 25.908377 -507.78532 0 1334500 -507.78537 -507.78537 -4.7582129 -2.3401999 -10.79375 -1.1406891 -507.78537 0 1334600 -507.78537 -507.78537 -1.773927 -5.6259686 1.1254962 -0.82130867 -507.78537 0 1334700 -507.78537 -507.78537 0.0091535849 0.0074117739 0.0052297263 0.014819254 -507.78537 0 1334800 -507.78537 -507.78537 -2.3826388e-06 7.016009e-05 1.1824409e-05 -8.9132415e-05 -507.78537 0 1334900 -507.78537 -507.78537 -2.2284773e-09 3.3816076e-08 -1.7651691e-07 1.360154e-07 -507.78537 0 1334973 -507.78537 -507.78537 5.6962432e-10 -9.6299571e-10 -1.2278596e-09 3.8997282e-09 -507.78537 0 Loop time of 1.08835 on 1 procs for 602 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 = -507.784505905 -507.785373408 -507.785373408 Force two-norm initial, final = 0.650038 3.7164e-12 Force max component initial, final = 0.539941 3.07841e-12 Final line search alpha, max atom move = 1 3.07841e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90584 | 0.90584 | 0.90584 | 0.0 | 83.23 Neigh | 0.06587 | 0.06587 | 0.06587 | 0.0 | 6.05 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.70 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.09739 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 52 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 : 1334973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334973 -507.69538 -507.69538 23.571803 -546.73222 -25.11391 642.56154 -507.69538 0 1335000 -507.69708 -507.69708 24.112511 -64.812656 -98.592158 235.74235 -507.69708 0 1335100 -507.69724 -507.69724 -0.24838612 0.0013311112 -0.11988498 -0.6266045 -507.69724 0 1335200 -507.69724 -507.69724 0.18827577 0.19136403 0.2255891 0.14787418 -507.69724 0 1335300 -507.69724 -507.69724 0.0019518086 0.0021358536 0.0021765162 0.0015430559 -507.69724 0 1335400 -507.69724 -507.69724 3.7168525e-07 -4.7499575e-07 -5.2610472e-07 2.1161562e-06 -507.69724 0 1335500 -507.69724 -507.69724 -1.1530826e-09 -1.0206538e-09 3.0058619e-08 -3.2497213e-08 -507.69724 0 1335600 -507.69724 -507.69724 1.2902961e-09 -4.189101e-09 9.8715747e-09 -1.8115854e-09 -507.69724 0 1335606 -507.69724 -507.69724 1.3453135e-10 8.7120748e-10 -2.7326339e-11 -4.402871e-10 -507.69724 0 Loop time of 1.03098 on 1 procs for 633 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 = -507.695379219 -507.697240451 -507.697240451 Force two-norm initial, final = 0.689827 2.02529e-12 Force max component initial, final = 0.507333 6.88096e-13 Final line search alpha, max atom move = 1 6.88096e-13 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89898 | 0.89898 | 0.89898 | 0.0 | 87.20 Neigh | 0.012986 | 0.012986 | 0.012986 | 0.0 | 1.26 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 3.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.07 Other | | 0.08389 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335606 -507.61168 -507.61168 99.316128 -429.81288 -12.334255 740.09552 -507.61168 0 1335700 -507.61405 -507.61405 2.8381832 4.7446396 3.4435044 0.32640567 -507.61405 0 1335800 -507.61405 -507.61405 -0.11514956 0.92519132 -0.070734094 -1.1999059 -507.61405 0 1335900 -507.61406 -507.61406 -0.84055409 -1.7492234 -0.39733603 -0.37510286 -507.61406 0 1336000 -507.61406 -507.61406 -1.307834 -0.83964072 -1.607164 -1.4766973 -507.61406 0 1336100 -507.61406 -507.61406 7.9003607e-05 0.0011858793 -0.0006328158 -0.00031605266 -507.61406 0 1336200 -507.61406 -507.61406 -5.3055572e-06 -2.7471982e-06 1.9795596e-06 -1.5149033e-05 -507.61406 0 1336300 -507.61406 -507.61406 -2.0234911e-07 -1.0181269e-06 3.4438926e-07 6.669036e-08 -507.61406 0 1336400 -507.61406 -507.61406 2.0977072e-08 2.3634294e-08 7.0876359e-08 -3.1579437e-08 -507.61406 0 1336416 -507.61406 -507.61406 -2.1273702e-09 -3.5940442e-08 -3.6203613e-09 3.3178693e-08 -507.61406 0 Loop time of 1.41517 on 1 procs for 810 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 = -507.611678562 -507.614055405 -507.614055405 Force two-norm initial, final = 0.704913 3.88855e-11 Force max component initial, final = 0.584416 2.83906e-11 Final line search alpha, max atom move = 1 2.83906e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 84.93 Neigh | 0.018779 | 0.018779 | 0.018779 | 0.0 | 1.33 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 1.63 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1704 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336416 -507.53828 -507.53828 99.827888 -348.52633 -11.692373 659.70236 -507.53828 0 1336500 -507.54012 -507.54012 -3.2823243 -15.446376 -10.437032 16.036435 -507.54012 0 1336600 -507.54013 -507.54013 0.86776253 -0.1358958 2.2525508 0.48663261 -507.54013 0 1336700 -507.54013 -507.54013 -0.12819378 -0.24205402 0.11046162 -0.25298893 -507.54013 0 1336800 -507.54013 -507.54013 0.096045522 0.086670757 0.097032166 0.10443364 -507.54013 0 1336900 -507.54013 -507.54013 9.924161e-07 5.9830432e-06 3.174147e-05 -3.4747265e-05 -507.54013 0 1337000 -507.54013 -507.54013 -1.1315771e-07 -5.4616358e-07 -6.5521537e-07 8.6190581e-07 -507.54013 0 1337100 -507.54013 -507.54013 4.1440203e-09 8.0450345e-09 5.9975108e-09 -1.6104842e-09 -507.54013 0 1337110 -507.54013 -507.54013 -6.1371062e-09 -1.4987576e-08 -1.2773723e-08 9.34998e-09 -507.54013 0 Loop time of 1.46079 on 1 procs for 694 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 = -507.538282228 -507.540133098 -507.540133098 Force two-norm initial, final = 0.614792 1.7313e-11 Force max component initial, final = 0.521039 1.1841e-11 Final line search alpha, max atom move = 1 1.1841e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 85.78 Neigh | 0.038499 | 0.038499 | 0.038499 | 0.0 | 2.64 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 1.41 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.1478 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337110 -507.47721 -507.47721 121.46574 -196.68355 -2.7956058 563.87638 -507.47721 0 1337200 -507.4785 -507.4785 8.2619727 5.3689282 2.6193438 16.797646 -507.4785 0 1337300 -507.47851 -507.47851 -0.4180121 1.4045038 -0.47989785 -2.1786422 -507.47851 0 1337400 -507.47851 -507.47851 0.10249581 0.31932522 -0.41720007 0.40536227 -507.47851 0 1337500 -507.47851 -507.47851 -0.021775871 -0.0016139759 -0.013255207 -0.05045843 -507.47851 0 1337600 -507.47851 -507.47851 -0.0039190032 0.011418405 -0.01038893 -0.012786484 -507.47851 0 1337700 -507.47851 -507.47851 -0.0014530413 -0.002829473 -0.0020797506 0.00055009982 -507.47851 0 1337800 -507.47851 -507.47851 0.0070785864 0.0053433834 0.0088729342 0.0070194418 -507.47851 0 1337900 -507.47851 -507.47851 -4.6399361e-08 -6.38774e-08 -8.3282936e-08 7.9622524e-09 -507.47851 0 1338000 -507.47851 -507.47851 3.4494947e-08 4.0336619e-08 6.8827597e-08 -5.6793742e-09 -507.47851 0 1338100 -507.47851 -507.47851 -2.6271059e-09 -7.7619066e-10 -3.1698284e-09 -3.9352985e-09 -507.47851 0 1338168 -507.47851 -507.47851 1.1304801e-09 2.2297636e-10 1.3997328e-09 1.7687311e-09 -507.47851 0 Loop time of 1.84202 on 1 procs for 1058 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 = -507.477205804 -507.478509941 -507.478509941 Force two-norm initial, final = 0.493491 2.54904e-12 Force max component initial, final = 0.445444 1.39722e-12 Final line search alpha, max atom move = 1 1.39722e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5501 | 1.5501 | 1.5501 | 0.0 | 84.15 Neigh | 0.084669 | 0.084669 | 0.084669 | 0.0 | 4.60 Comm | 0.059124 | 0.059124 | 0.059124 | 0.0 | 3.21 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.012468 | 0.012468 | 0.012468 | 0.0 | 0.68 Other | | 0.1355 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 103 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 : 1338168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338168 -507.43158 -507.43158 134.78869 -40.847252 3.0339462 442.17938 -507.43158 0 1338200 -507.43228 -507.43228 36.743566 60.94249 66.801545 -17.513338 -507.43228 0 1338300 -507.43234 -507.43234 4.1884915 1.0758396 6.5470262 4.9426088 -507.43234 0 1338400 -507.43234 -507.43234 -0.050769214 -0.025768813 -0.06786749 -0.05867134 -507.43234 0 1338500 -507.43234 -507.43234 -0.0029320537 -0.012629491 0.00044041017 0.00339292 -507.43234 0 1338600 -507.43234 -507.43234 -0.00080092926 -0.00063077557 -0.00077005973 -0.0010019525 -507.43234 0 1338700 -507.43234 -507.43234 -5.6187386e-08 4.4483436e-08 3.4502244e-09 -2.1649582e-07 -507.43234 0 1338800 -507.43234 -507.43234 -3.7481146e-08 -2.383937e-08 -5.2732314e-08 -3.5871754e-08 -507.43234 0 1338891 -507.43234 -507.43234 4.4688545e-10 -2.0461835e-10 -1.1525494e-10 1.6605296e-09 -507.43234 0 Loop time of 0.957591 on 1 procs for 723 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 = -507.431575026 -507.432341951 -507.432341951 Force two-norm initial, final = 0.367318 1.87891e-12 Force max component initial, final = 0.349378 1.31207e-12 Final line search alpha, max atom move = 1 1.31207e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81098 | 0.81098 | 0.81098 | 0.0 | 84.69 Neigh | 0.019257 | 0.019257 | 0.019257 | 0.0 | 2.01 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 2.34 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.104 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338891 -507.40293 -507.40293 107.99473 33.021817 4.85107 286.11131 -507.40293 0 1338900 -507.40315 -507.40315 -46.308425 2.7951366 -67.343164 -74.377246 -507.40315 0 1339000 -507.40322 -507.40322 -5.8816737 -10.828355 -4.5374513 -2.2792146 -507.40322 0 1339100 -507.40323 -507.40323 -0.13378451 -0.18073423 -0.1940504 -0.026568885 -507.40323 0 1339200 -507.40323 -507.40323 -0.015107361 0.057500459 -0.058826007 -0.043996535 -507.40323 0 1339300 -507.40323 -507.40323 4.8367578e-06 1.7271417e-05 2.1349413e-05 -2.4110557e-05 -507.40323 0 1339400 -507.40323 -507.40323 5.1663928e-07 9.6353675e-08 -2.8583706e-07 1.7394012e-06 -507.40323 0 1339417 -507.40323 -507.40323 -3.7204688e-08 -5.2870461e-08 -2.3289022e-08 -3.5454581e-08 -507.40323 0 Loop time of 0.651954 on 1 procs for 526 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 = -507.402931174 -507.403226067 -507.403226067 Force two-norm initial, final = 0.236592 6.04373e-11 Force max component initial, final = 0.226107 4.17867e-11 Final line search alpha, max atom move = 1 4.17867e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54606 | 0.54606 | 0.54606 | 0.0 | 83.76 Neigh | 0.028633 | 0.028633 | 0.028633 | 0.0 | 4.39 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.05714 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339417 -507.39073 -507.39073 47.894349 29.160302 3.2987412 111.224 -507.39073 0 1339500 -507.39077 -507.39077 -0.64522215 -4.692016 2.9531165 -0.19676692 -507.39077 0 1339600 -507.39077 -507.39077 0.2683073 0.37750204 0.17786012 0.24955975 -507.39077 0 1339700 -507.39077 -507.39077 0.0045832086 0.004520548 -0.024675867 0.033904945 -507.39077 0 1339800 -507.39077 -507.39077 2.3460136e-05 -0.00067815236 0.00075004739 -1.514618e-06 -507.39077 0 1339900 -507.39077 -507.39077 -8.6655522e-08 -7.9823356e-08 -6.4216661e-08 -1.1592655e-07 -507.39077 0 1339972 -507.39077 -507.39077 5.9981808e-10 -1.3272901e-09 9.255419e-10 2.2012025e-09 -507.39077 0 Loop time of 0.883163 on 1 procs for 555 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 = -507.390734264 -507.390769109 -507.390769109 Force two-norm initial, final = 0.0928858 3.11541e-12 Force max component initial, final = 0.0879098 1.73982e-12 Final line search alpha, max atom move = 1 1.73982e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7844 | 0.7844 | 0.7844 | 0.0 | 88.82 Neigh | 0.0080171 | 0.0080171 | 0.0080171 | 0.0 | 0.91 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 1.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.07402 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339972 -507.39523 -507.39523 -15.105237 23.364876 -2.1559051 -66.52468 -507.39523 0 1340000 -507.3953 -507.3953 -1.500285 22.865593 -19.215303 -8.1511453 -507.3953 0 1340100 -507.3953 -507.3953 -0.32433296 -0.28944132 -0.98253567 0.29897809 -507.3953 0 1340200 -507.39531 -507.39531 0.0074030945 -0.092583316 0.069165775 0.045626825 -507.39531 0 1340300 -507.39531 -507.39531 0.044089294 0.018556637 0.085539599 0.028171647 -507.39531 0 1340400 -507.39531 -507.39531 1.7273164e-05 -7.8170179e-05 -9.6576847e-05 0.00022656652 -507.39531 0 1340500 -507.39531 -507.39531 -2.3246109e-09 -2.2414474e-07 9.6259765e-08 1.2091114e-07 -507.39531 0 1340600 -507.39531 -507.39531 3.6366774e-09 6.5556884e-09 -3.4665032e-08 3.9019376e-08 -507.39531 0 1340700 -507.39531 -507.39531 -6.7609768e-09 -6.2570037e-09 -5.1546936e-09 -8.8712331e-09 -507.39531 0 1340756 -507.39531 -507.39531 8.8492926e-09 1.734283e-09 1.5031605e-08 9.7819898e-09 -507.39531 0 Loop time of 1.58951 on 1 procs for 784 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 = -507.395228891 -507.395305111 -507.395305111 Force two-norm initial, final = 0.0684002 1.43031e-11 Force max component initial, final = 0.0525829 1.1881e-11 Final line search alpha, max atom move = 1 1.1881e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 89.97 Neigh | 0.016203 | 0.016203 | 0.016203 | 0.0 | 1.02 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 1.37 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Other | | 0.1205 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340756 -507.41821 -507.41821 -67.374161 45.83043 -9.5889574 -238.36396 -507.41821 0 1340800 -507.41858 -507.41858 11.554027 25.571336 2.9951057 6.0956397 -507.41858 0 1340900 -507.41862 -507.41862 1.9155833 2.6961839 2.2219229 0.82864322 -507.41862 0 1341000 -507.41862 -507.41862 -0.027279184 -0.2589056 0.59921292 -0.42214487 -507.41862 0 1341100 -507.41862 -507.41862 -0.4141967 -0.33733687 -0.42505804 -0.48019518 -507.41862 0 1341200 -507.41862 -507.41862 -0.1796851 -0.25933303 -0.1287007 -0.15102158 -507.41862 0 1341300 -507.41862 -507.41862 -0.15137735 -0.063975393 0.046192228 -0.43634888 -507.41862 0 1341400 -507.41862 -507.41862 -0.10512615 -0.12650278 -0.10973243 -0.079143228 -507.41862 0 1341500 -507.41862 -507.41862 0.014868576 0.013759855 0.017131094 0.013714778 -507.41862 0 1341600 -507.41862 -507.41862 1.1502375e-05 1.3559775e-05 -2.0398222e-05 4.1345573e-05 -507.41862 0 1341700 -507.41862 -507.41862 9.9526571e-06 2.2560426e-05 -7.1995951e-07 8.0175046e-06 -507.41862 0 1341800 -507.41862 -507.41862 -1.5334096e-09 3.2586382e-09 2.9125356e-09 -1.0771403e-08 -507.41862 0 1341852 -507.41862 -507.41862 5.9097052e-09 -1.2054567e-08 1.1066665e-08 1.8717017e-08 -507.41862 0 Loop time of 2.33902 on 1 procs for 1096 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 = -507.418210442 -507.418619741 -507.418619741 Force two-norm initial, final = 0.209787 2.1852e-11 Force max component initial, final = 0.188401 1.47933e-11 Final line search alpha, max atom move = 1 1.47933e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0282 | 2.0282 | 2.0282 | 0.0 | 86.71 Neigh | 0.040164 | 0.040164 | 0.040164 | 0.0 | 1.72 Comm | 0.072521 | 0.072521 | 0.072521 | 0.0 | 3.10 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.1967 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341852 -507.46014 -507.46014 -70.665727 170.60343 -12.786878 -369.81374 -507.46014 0 1341900 -507.46097 -507.46097 52.995882 84.817222 89.988152 -15.81773 -507.46097 0 1342000 -507.46102 -507.46102 0.0565663 0.40649953 0.15562757 -0.3924282 -507.46102 0 1342100 -507.46102 -507.46102 0.11559526 0.092266752 0.060293156 0.19422587 -507.46102 0 1342200 -507.46102 -507.46102 0.0025787462 0.002496021 0.0021874243 0.0030527934 -507.46102 0 1342300 -507.46102 -507.46102 7.1513576e-07 3.2093814e-06 3.4135595e-06 -4.4775337e-06 -507.46102 0 1342400 -507.46102 -507.46102 -6.0393174e-09 -9.7833912e-09 -1.3621128e-08 5.2865667e-09 -507.46102 0 1342468 -507.46102 -507.46102 8.5788835e-09 5.6377178e-09 8.3648024e-09 1.173413e-08 -507.46102 0 Loop time of 1.4507 on 1 procs for 616 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.460139299 -507.461024073 -507.461024073 Force two-norm initial, final = 0.344094 1.2782e-11 Force max component initial, final = 0.292259 9.27325e-12 Final line search alpha, max atom move = 1 9.27325e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 83.20 Neigh | 0.062583 | 0.062583 | 0.062583 | 0.0 | 4.31 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 2.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.05 Other | | 0.1398 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 60 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 : 1342468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342468 -507.5193 -507.5193 -50.477834 329.66508 -9.553903 -471.54468 -507.5193 0 1342500 -507.52058 -507.52058 -29.489866 3.3823881 -66.458621 -25.393364 -507.52058 0 1342600 -507.5207 -507.5207 2.1451957 9.1650041 2.0652756 -4.7946925 -507.5207 0 1342700 -507.52071 -507.52071 -1.610558 -0.23397269 -0.77912875 -3.8185726 -507.52071 0 1342800 -507.52071 -507.52071 -0.58727943 -0.051913894 -1.3822265 -0.32769789 -507.52071 0 1342900 -507.52071 -507.52071 0.018904305 0.018393261 0.0065262997 0.031793353 -507.52071 0 1343000 -507.52071 -507.52071 7.2378099e-06 0.0002257897 0.0002055609 -0.00040963717 -507.52071 0 1343100 -507.52071 -507.52071 -2.7590407e-05 -2.7162479e-05 -2.7718154e-05 -2.7890587e-05 -507.52071 0 1343200 -507.52071 -507.52071 1.6766493e-08 -9.4358411e-08 1.2097184e-07 2.3686049e-08 -507.52071 0 1343274 -507.52071 -507.52071 2.1733388e-08 1.3272065e-08 1.1117348e-08 4.0810752e-08 -507.52071 0 Loop time of 1.4535 on 1 procs for 806 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.519299217 -507.520706283 -507.520706283 Force two-norm initial, final = 0.479126 3.55527e-11 Force max component initial, final = 0.372589 3.22475e-11 Final line search alpha, max atom move = 1 3.22475e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 84.78 Neigh | 0.082083 | 0.082083 | 0.082083 | 0.0 | 5.65 Comm | 0.037239 | 0.037239 | 0.037239 | 0.0 | 2.56 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1009 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343274 -507.59317 -507.59317 -45.290044 442.12758 -6.8526273 -571.14509 -507.59317 0 1343300 -507.59499 -507.59499 -4.1731657 -21.167206 -9.1457985 17.793508 -507.59499 0 1343400 -507.59517 -507.59517 -1.5343434 -1.7428475 -0.5485573 -2.3116255 -507.59517 0 1343500 -507.59517 -507.59517 0.46072689 0.60449306 0.11711817 0.66056943 -507.59517 0 1343600 -507.59517 -507.59517 0.00098972484 -0.0011641965 -0.00057205263 0.0047054236 -507.59517 0 1343667 -507.59517 -507.59517 -9.5733941e-07 -1.0761899e-06 -1.4676419e-06 -3.2818649e-07 -507.59517 0 Loop time of 0.721921 on 1 procs for 393 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 = -507.593173169 -507.595173305 -507.595173305 Force two-norm initial, final = 0.597676 2.84893e-08 Force max component initial, final = 0.4512 6.04043e-09 Final line search alpha, max atom move = 1 6.04043e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59009 | 0.59009 | 0.59009 | 0.0 | 81.74 Neigh | 0.070787 | 0.070787 | 0.070787 | 0.0 | 9.81 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.07 Other | | 0.04479 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343667 -507.67959 -507.67959 -53.88799 493.63476 -9.6182154 -645.68052 -507.67959 0 1343700 -507.68172 -507.68172 -61.471909 -79.427033 67.724892 -172.71359 -507.68172 0 1343800 -507.68186 -507.68186 -5.6245787 -1.7611316 -27.095093 11.982489 -507.68186 0 1343900 -507.68187 -507.68187 -4.0533669 -4.4500034 -1.7960682 -5.9140291 -507.68187 0 1344000 -507.68187 -507.68187 -0.20144542 -2.6640125 0.53628269 1.5233936 -507.68187 0 1344100 -507.68187 -507.68187 -0.0082669205 0.10313606 0.057575897 -0.18551272 -507.68187 0 1344200 -507.68187 -507.68187 -0.029042938 0.014080792 -0.12780391 0.026594301 -507.68187 0 1344300 -507.68187 -507.68187 0.00011394752 -0.00060009548 -0.0080011404 0.0089430784 -507.68187 0 1344400 -507.68187 -507.68187 6.3304603e-06 9.4970682e-06 4.9873498e-06 4.5069628e-06 -507.68187 0 1344500 -507.68187 -507.68187 -8.2850331e-08 -9.1896374e-08 -1.7439776e-07 1.774314e-08 -507.68187 0 1344600 -507.68187 -507.68187 -1.0579363e-09 1.9973013e-09 -3.0730863e-09 -2.0980238e-09 -507.68187 0 1344697 -507.68187 -507.68187 -2.0962276e-09 -1.9051342e-09 -1.634487e-09 -2.7490617e-09 -507.68187 0 Loop time of 2.22216 on 1 procs for 1030 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.679591467 -507.681866648 -507.681866648 Force two-norm initial, final = 0.669667 3.62177e-12 Force max component initial, final = 0.509973 2.17149e-12 Final line search alpha, max atom move = 1 2.17149e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9625 | 1.9625 | 1.9625 | 0.0 | 88.32 Neigh | 0.07557 | 0.07557 | 0.07557 | 0.0 | 3.40 Comm | 0.044613 | 0.044613 | 0.044613 | 0.0 | 2.01 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.05 Other | | 0.1381 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344697 -507.77141 -507.77141 47.070978 636.94186 18.598042 -514.32696 -507.77141 0 1344700 -507.77163 -507.77163 -159.12087 -300.09299 287.51533 -464.78496 -507.77163 0 1344800 -507.77269 -507.77269 -5.6165165 -11.811981 -8.4944135 3.4568449 -507.77269 0 1344900 -507.77269 -507.77269 -2.0390578 -3.1166128 -0.96851121 -2.0320494 -507.77269 0 1345000 -507.77269 -507.77269 -0.27928821 1.008078 -1.3847452 -0.46119744 -507.77269 0 1345100 -507.77269 -507.77269 -0.25141409 0.14915478 -0.12889807 -0.77449899 -507.77269 0 1345200 -507.77269 -507.77269 0.0029454939 0.0063082925 0.0020593237 0.00046886558 -507.77269 0 1345276 -507.77269 -507.77269 -0.00088201398 -0.00098213626 -0.00032387518 -0.0013400305 -507.77269 0 Loop time of 0.780321 on 1 procs for 579 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 = -507.77141069 -507.772693983 -507.772693983 Force two-norm initial, final = 0.662323 1.34257e-06 Force max component initial, final = 0.502966 1.05835e-06 Final line search alpha, max atom move = 1 1.05835e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67897 | 0.67897 | 0.67897 | 0.0 | 87.01 Neigh | 0.031899 | 0.031899 | 0.031899 | 0.0 | 4.09 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 2.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.05088 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345276 -507.8567 -507.8567 118.70991 701.43512 47.643102 -392.94851 -507.8567 0 1345300 -507.85737 -507.85737 8.1437055 -4.1034975 21.774469 6.7601447 -507.85737 0 1345400 -507.85744 -507.85744 -0.071179824 0.22083249 2.8355647 -3.2699367 -507.85744 0 1345500 -507.85744 -507.85744 -1.5088379 -1.7805798 -1.0411544 -1.7047796 -507.85744 0 1345600 -507.85744 -507.85744 -0.060724536 -0.28260903 -0.16884401 0.26927943 -507.85744 0 1345700 -507.85744 -507.85744 -0.00014164433 -0.0031780589 0.0031902665 -0.00043714058 -507.85744 0 1345800 -507.85744 -507.85744 -3.8099439e-06 -5.5132545e-06 -3.0584792e-06 -2.8580981e-06 -507.85744 0 1345900 -507.85744 -507.85744 2.2638811e-08 -6.3282508e-08 3.7644573e-08 9.3554368e-08 -507.85744 0 1345942 -507.85744 -507.85744 -2.6050815e-08 -2.2926683e-08 -4.141596e-09 -5.1084166e-08 -507.85744 0 Loop time of 1.39398 on 1 procs for 666 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.856699703 -507.857436452 -507.857436452 Force two-norm initial, final = 0.644346 4.44926e-11 Force max component initial, final = 0.553848 4.03441e-11 Final line search alpha, max atom move = 1 4.03441e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 85.33 Neigh | 0.031847 | 0.031847 | 0.031847 | 0.0 | 2.28 Comm | 0.036346 | 0.036346 | 0.036346 | 0.0 | 2.61 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1354 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345942 -507.93008 -507.93008 101.18868 625.8179 50.549788 -372.80165 -507.93008 0 1346000 -507.93073 -507.93073 29.024947 4.3965415 27.161133 55.517167 -507.93073 0 1346100 -507.93077 -507.93077 -1.2788983 -1.0338523 1.1135855 -3.9164282 -507.93077 0 1346200 -507.93077 -507.93077 0.15711404 -0.75585126 -0.03399731 1.2611907 -507.93077 0 1346300 -507.93077 -507.93077 -0.19679521 0.13836656 -0.28394432 -0.44480786 -507.93077 0 1346400 -507.93077 -507.93077 0.010883792 0.015800501 0.019972459 -0.003121583 -507.93077 0 1346500 -507.93077 -507.93077 0.00029993711 -0.0045123999 0.0029289185 0.0024832928 -507.93077 0 1346600 -507.93077 -507.93077 -2.1271067e-05 -2.6576554e-05 -4.1849524e-07 -3.6818152e-05 -507.93077 0 1346700 -507.93077 -507.93077 -1.3188289e-06 -1.513207e-06 -1.2191915e-06 -1.2240881e-06 -507.93077 0 1346800 -507.93077 -507.93077 -2.9158506e-09 -3.3986385e-09 -1.6506217e-09 -3.6982915e-09 -507.93077 0 1346846 -507.93077 -507.93077 -4.1954931e-09 1.1520774e-08 -1.1254019e-08 -1.2853234e-08 -507.93077 0 Loop time of 1.20371 on 1 procs for 904 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.93007845 -507.93076612 -507.93076612 Force two-norm initial, final = 0.585027 1.68567e-11 Force max component initial, final = 0.494138 1.01507e-11 Final line search alpha, max atom move = 1 1.01507e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97366 | 0.97366 | 0.97366 | 0.0 | 80.89 Neigh | 0.089245 | 0.089245 | 0.089245 | 0.0 | 7.41 Comm | 0.035943 | 0.035943 | 0.035943 | 0.0 | 2.99 Output | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.08 Other | | 0.1031 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346846 -507.98982 -507.98982 31.83616 452.3258 41.235907 -398.05322 -507.98982 0 1346900 -507.99058 -507.99058 2.7869069 13.165307 -13.226346 8.4217597 -507.99058 0 1347000 -507.99059 -507.99059 -4.6159467 -1.1205023 -11.698396 -1.0289418 -507.99059 0 1347100 -507.99059 -507.99059 -0.49608498 1.4956958 -1.6608716 -1.3230791 -507.99059 0 1347200 -507.99059 -507.99059 -0.22129376 -0.20440042 -0.29636195 -0.16311892 -507.99059 0 1347300 -507.99059 -507.99059 -0.0011306355 -0.0012562266 -0.0026286502 0.00049297046 -507.99059 0 1347400 -507.99059 -507.99059 -7.9468642e-06 -7.1250595e-06 -9.1897044e-06 -7.5258287e-06 -507.99059 0 1347500 -507.99059 -507.99059 -8.5545342e-07 -1.6766481e-06 -7.8032949e-08 -8.1167922e-07 -507.99059 0 1347594 -507.99059 -507.99059 4.3637247e-09 -2.4388665e-09 5.1529786e-09 1.0377062e-08 -507.99059 0 Loop time of 1.0003 on 1 procs for 748 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.98982362 -507.990592091 -507.990592091 Force two-norm initial, final = 0.488279 1.24483e-11 Force max component initial, final = 0.357145 8.19469e-12 Final line search alpha, max atom move = 1 8.19469e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86849 | 0.86849 | 0.86849 | 0.0 | 86.82 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 2.73 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.37 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.07971 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347594 -508.03488 -508.03488 -24.599547 242.45039 46.707912 -362.95694 -508.03488 0 1347600 -508.03528 -508.03528 -151.93605 -151.83274 -122.77777 -181.19765 -508.03528 0 1347700 -508.03548 -508.03548 2.1719785 -4.3592355 -10.608185 21.483356 -508.03548 0 1347800 -508.03549 -508.03549 -1.7835917 -1.5358887 -5.4430867 1.6282002 -508.03549 0 1347900 -508.03549 -508.03549 -1.8525275 -1.6032966 0.083693841 -4.0379798 -508.03549 0 1348000 -508.03549 -508.03549 0.067187188 0.16042214 0.0050340664 0.036105361 -508.03549 0 1348100 -508.03549 -508.03549 0.022398767 0.0021194149 0.014237498 0.050839388 -508.03549 0 1348200 -508.03549 -508.03549 0.03888372 0.044317586 0.043524785 0.028808789 -508.03549 0 1348300 -508.03549 -508.03549 0.089853921 0.094652361 0.082029177 0.092880225 -508.03549 0 1348400 -508.03549 -508.03549 -0.00024969688 0.00033106564 -0.00020354559 -0.00087661071 -508.03549 0 1348500 -508.03549 -508.03549 -1.8765733e-09 -1.7347345e-09 -8.3079779e-10 -3.0641876e-09 -508.03549 0 1348600 -508.03549 -508.03549 2.6203022e-09 1.5567114e-08 7.8041643e-09 -1.5510371e-08 -508.03549 0 1348617 -508.03549 -508.03549 4.5153819e-09 5.9731853e-09 6.413306e-10 6.9316299e-09 -508.03549 0 Loop time of 1.49473 on 1 procs for 1023 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 = -508.034883069 -508.035490306 -508.035490306 Force two-norm initial, final = 0.358913 7.48939e-12 Force max component initial, final = 0.286564 5.47324e-12 Final line search alpha, max atom move = 1 5.47324e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 84.57 Neigh | 0.073432 | 0.073432 | 0.073432 | 0.0 | 4.91 Comm | 0.036323 | 0.036323 | 0.036323 | 0.0 | 2.43 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.08 Other | | 0.1195 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348617 -508.0634 -508.0634 -28.184544 50.377438 69.957219 -204.88829 -508.0634 0 1348700 -508.06358 -508.06358 2.7891398 -11.223503 5.7502184 13.840705 -508.06358 0 1348800 -508.06359 -508.06359 0.99517556 0.054280433 2.9739562 -0.04270998 -508.06359 0 1348900 -508.06359 -508.06359 0.21283038 -1.0099112 2.3652065 -0.71680425 -508.06359 0 1349000 -508.06359 -508.06359 -0.14861629 -0.71350731 -0.074759129 0.34241758 -508.06359 0 1349100 -508.06359 -508.06359 -0.0013634943 0.035427119 -0.067929858 0.028412256 -508.06359 0 1349200 -508.06359 -508.06359 -7.7213163e-05 -0.00059034261 0.001458531 -0.0010998279 -508.06359 0 1349300 -508.06359 -508.06359 -9.2922332e-06 -0.00012893675 4.7347702e-05 5.3712344e-05 -508.06359 0 1349400 -508.06359 -508.06359 1.7019335e-08 -6.9090803e-08 7.9263305e-08 4.0885504e-08 -508.06359 0 1349500 -508.06359 -508.06359 -1.5326255e-08 -6.5189905e-09 -6.2404557e-08 2.2944784e-08 -508.06359 0 1349509 -508.06359 -508.06359 6.9404554e-09 3.4160035e-09 8.3234585e-09 9.081904e-09 -508.06359 0 Loop time of 1.11234 on 1 procs for 892 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 = -508.06339588 -508.063591006 -508.063591006 Force two-norm initial, final = 0.183339 1.44394e-11 Force max component initial, final = 0.161752 7.17015e-12 Final line search alpha, max atom move = 1 7.17015e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95896 | 0.95896 | 0.95896 | 0.0 | 86.21 Neigh | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.12 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 2.31 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.09 Other | | 0.1029 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349509 -508.07312 -508.07312 -2.2096318 -125.6431 91.360182 27.654021 -508.07312 0 1349600 -508.07314 -508.07314 -3.7910148 -4.7348782 -2.7703034 -3.8678628 -508.07314 0 1349700 -508.07314 -508.07314 1.5028586 1.8013995 0.45569295 2.2514835 -508.07314 0 1349800 -508.07314 -508.07314 -0.26613596 -0.36788311 0.006514161 -0.43703892 -508.07314 0 1349900 -508.07314 -508.07314 0.005808034 -0.0072587815 0.033307025 -0.0086241417 -508.07314 0 1350000 -508.07314 -508.07314 0.0057620769 0.0048527726 0.007618029 0.0048154289 -508.07314 0 1350100 -508.07314 -508.07314 7.5061413e-05 5.9359653e-05 3.8408492e-05 0.0001274161 -508.07314 0 1350200 -508.07314 -508.07314 1.3938734e-06 4.7042181e-06 -1.9170815e-06 1.3944837e-06 -508.07314 0 1350300 -508.07314 -508.07314 1.6447162e-08 2.3203203e-08 4.3226533e-10 2.5706017e-08 -508.07314 0 1350301 -508.07314 -508.07314 -1.6444174e-09 2.6647626e-09 -2.9169407e-09 -4.681074e-09 -508.07314 0 Loop time of 1.31198 on 1 procs for 792 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.073115424 -508.073143664 -508.073143664 Force two-norm initial, final = 0.126075 8.3418e-12 Force max component initial, final = 0.0991857 3.69531e-12 Final line search alpha, max atom move = 1 3.69531e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 87.44 Neigh | 0.022245 | 0.022245 | 0.022245 | 0.0 | 1.70 Comm | 0.054229 | 0.054229 | 0.054229 | 0.0 | 4.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.08732 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350301 -508.0635 -508.0635 -8.0094581 -326.84586 82.940005 219.87748 -508.0635 0 1350400 -508.06375 -508.06375 6.3468012 2.4316513 5.7534831 10.855269 -508.06375 0 1350500 -508.06375 -508.06375 2.9621282 2.4042273 0.29721241 6.184945 -508.06375 0 1350600 -508.06375 -508.06375 2.5389955 2.0881793 2.7560088 2.7727985 -508.06375 0 1350700 -508.06375 -508.06375 -0.73074872 0.10376517 -0.057583085 -2.2384282 -508.06375 0 1350800 -508.06375 -508.06375 0.016903314 0.094099355 -0.11154165 0.068152234 -508.06375 0 1350900 -508.06375 -508.06375 0.0044532655 0.0054361491 0.0087929103 -0.0008692629 -508.06375 0 1351000 -508.06375 -508.06375 9.4213415e-05 0.00087577027 0.00040255927 -0.0009956893 -508.06375 0 1351100 -508.06375 -508.06375 -1.669886e-06 3.6507228e-06 -8.6967266e-06 3.6345846e-08 -508.06375 0 1351200 -508.06375 -508.06375 2.7468405e-08 1.5743315e-07 -2.3118205e-08 -5.1909734e-08 -508.06375 0 1351300 -508.06375 -508.06375 1.1353991e-08 -3.3266988e-09 1.7767004e-08 1.962167e-08 -508.06375 0 1351363 -508.06375 -508.06375 3.3750762e-09 4.0598182e-09 -7.2689644e-12 6.0726792e-09 -508.06375 0 Loop time of 1.36722 on 1 procs for 1062 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 = -508.06350393 -508.063750746 -508.063750746 Force two-norm initial, final = 0.323702 5.96972e-12 Force max component initial, final = 0.258021 4.79357e-12 Final line search alpha, max atom move = 1 4.79357e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 89.95 Neigh | 0.013976 | 0.013976 | 0.013976 | 0.0 | 1.02 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 2.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.08 Other | | 0.09253 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351363 -508.03577 -508.03577 -59.816383 -519.66667 38.796659 301.42086 -508.03577 0 1351400 -508.03619 -508.03619 0.77480664 0.11295257 12.452562 -10.241095 -508.03619 0 1351500 -508.03621 -508.03621 -0.037569221 -0.066163859 0.6442877 -0.69083151 -508.03621 0 1351600 -508.03621 -508.03621 -0.021959153 -0.068673258 -0.028503339 0.031299138 -508.03621 0 1351700 -508.03621 -508.03621 -0.006166308 -0.0046572261 -0.0066071311 -0.0072345667 -508.03621 0 1351800 -508.03621 -508.03621 -9.2504559e-07 -9.7269895e-07 -9.4956951e-07 -8.5286831e-07 -508.03621 0 1351900 -508.03621 -508.03621 9.9288621e-09 -1.6025085e-08 1.7492857e-08 2.8318814e-08 -508.03621 0 1352000 -508.03621 -508.03621 -6.2024265e-09 -1.9710763e-09 -1.0179845e-08 -6.4563582e-09 -508.03621 0 1352093 -508.03621 -508.03621 -1.6486097e-09 -4.6928577e-09 -5.4690215e-10 2.9393068e-10 -508.03621 0 Loop time of 1.57237 on 1 procs for 730 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 = -508.035774664 -508.036210331 -508.036210331 Force two-norm initial, final = 0.48247 3.98136e-12 Force max component initial, final = 0.41025 3.70562e-12 Final line search alpha, max atom move = 1 3.70562e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 86.55 Neigh | 0.013896 | 0.013896 | 0.013896 | 0.0 | 0.88 Comm | 0.040706 | 0.040706 | 0.040706 | 0.0 | 2.59 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1559 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352093 -507.9905 -507.9905 -117.93862 -648.49956 0.099209033 294.58448 -507.9905 0 1352100 -507.99083 -507.99083 37.552528 27.227679 97.503383 -12.073478 -507.99083 0 1352200 -507.99092 -507.99092 -0.3453045 -5.0225094 7.0134584 -3.0268625 -507.99092 0 1352300 -507.99092 -507.99092 0.092037973 0.058761976 -0.11387055 0.33122249 -507.99092 0 1352400 -507.99092 -507.99092 0.020152768 -0.032199887 0.047199819 0.045458373 -507.99092 0 1352500 -507.99092 -507.99092 1.7360816e-05 1.9937816e-06 1.1340689e-05 3.8747976e-05 -507.99092 0 1352600 -507.99092 -507.99092 -1.0406672e-06 -1.5273875e-06 2.051174e-06 -3.645788e-06 -507.99092 0 1352700 -507.99092 -507.99092 2.3561193e-08 2.969936e-08 -3.3486576e-08 7.4470796e-08 -507.99092 0 1352757 -507.99092 -507.99092 3.6564635e-09 2.2715366e-09 -4.0990959e-09 1.279695e-08 -507.99092 0 Loop time of 1.41035 on 1 procs for 664 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 = -507.99049599 -507.990920271 -507.990920271 Force two-norm initial, final = 0.568271 1.46567e-11 Force max component initial, final = 0.511958 1.01007e-11 Final line search alpha, max atom move = 1 1.01007e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 82.60 Neigh | 0.072733 | 0.072733 | 0.072733 | 0.0 | 5.16 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 3.67 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.12 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1352757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352757 -507.92744 -507.92744 -142.33528 -703.59629 -9.8596682 286.4501 -507.92744 0 1352800 -507.92784 -507.92784 3.8278897 -21.65888 27.112357 6.0301921 -507.92784 0 1352900 -507.92785 -507.92785 0.24364133 -0.73713714 0.050576454 1.4174847 -507.92785 0 1353000 -507.92785 -507.92785 0.0081453586 0.021694296 -0.019540937 0.022282716 -507.92785 0 1353100 -507.92785 -507.92785 0.004977392 0.015021727 -0.0010368924 0.00094734136 -507.92785 0 1353200 -507.92785 -507.92785 1.1529707e-06 2.4907248e-06 2.2948811e-06 -1.3266938e-06 -507.92785 0 1353300 -507.92785 -507.92785 1.1808796e-08 1.7443319e-08 1.3586884e-08 4.3961858e-09 -507.92785 0 1353317 -507.92785 -507.92785 3.6292422e-08 8.1566644e-08 6.964889e-09 2.0345734e-08 -507.92785 0 Loop time of 0.676295 on 1 procs for 560 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 = -507.927444866 -507.927852814 -507.927852814 Force two-norm initial, final = 0.605127 6.67224e-11 Force max component initial, final = 0.555434 6.44056e-11 Final line search alpha, max atom move = 1 6.44056e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53115 | 0.53115 | 0.53115 | 0.0 | 78.54 Neigh | 0.078514 | 0.078514 | 0.078514 | 0.0 | 11.61 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 2.45 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.08 Other | | 0.04936 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353317 -507.84889 -507.84889 -85.651391 -649.69139 7.120943 385.61627 -507.84889 0 1353400 -507.84955 -507.84955 -2.0862454 3.9018015 -8.3616932 -1.7988445 -507.84955 0 1353500 -507.84956 -507.84956 -1.0912159 0.17406284 -2.0858326 -1.3618779 -507.84956 0 1353600 -507.84956 -507.84956 -0.15218199 -0.082612324 -0.35535874 -0.018574903 -507.84956 0 1353700 -507.84956 -507.84956 0.069009399 0.063034019 0.10191631 0.04207787 -507.84956 0 1353800 -507.84956 -507.84956 0.00038887804 0.00049035767 -0.00016622687 0.00084250334 -507.84956 0 1353900 -507.84956 -507.84956 2.515669e-06 1.0000363e-05 3.8074487e-06 -6.2608051e-06 -507.84956 0 1354000 -507.84956 -507.84956 1.0229737e-07 -1.6146144e-07 1.2829502e-07 3.4005853e-07 -507.84956 0 1354100 -507.84956 -507.84956 -5.0565762e-09 2.8869142e-10 -8.3624071e-09 -7.0960128e-09 -507.84956 0 1354137 -507.84956 -507.84956 -6.1755864e-09 -9.193031e-09 -3.7740578e-09 -5.5596703e-09 -507.84956 0 Loop time of 1.00093 on 1 procs for 820 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 = -507.84888618 -507.849557121 -507.849557121 Force two-norm initial, final = 0.60592 9.95318e-12 Force max component initial, final = 0.512854 7.2587e-12 Final line search alpha, max atom move = 1 7.2587e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87583 | 0.87583 | 0.87583 | 0.0 | 87.50 Neigh | 0.01292 | 0.01292 | 0.01292 | 0.0 | 1.29 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 2.32 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.08795 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 1354137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354137 -507.76301 -507.76301 63.469315 -467.21093 38.970811 618.64807 -507.76301 0 1354200 -507.7646 -507.7646 -1.8948163 -3.8439131 -2.3133022 0.47276648 -507.7646 0 1354300 -507.76463 -507.76463 -0.2788677 -0.23201864 -0.20419931 -0.40038515 -507.76463 0 1354400 -507.76463 -507.76463 -0.046021237 -0.050801285 -0.039584932 -0.047677494 -507.76463 0 1354500 -507.76463 -507.76463 -1.720318e-06 -0.0001088019 8.3356905e-05 2.0284043e-05 -507.76463 0 1354600 -507.76463 -507.76463 4.5299074e-08 -9.4964336e-08 1.4007616e-07 9.0785395e-08 -507.76463 0 1354683 -507.76463 -507.76463 -6.7393938e-09 -1.1434991e-08 -4.5999361e-09 -4.183254e-09 -507.76463 0 Loop time of 0.83239 on 1 procs for 546 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 = -507.763009828 -507.76463089 -507.76463089 Force two-norm initial, final = 0.63494 1.25092e-11 Force max component initial, final = 0.488346 9.02941e-12 Final line search alpha, max atom move = 1 9.02941e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71281 | 0.71281 | 0.71281 | 0.0 | 85.63 Neigh | 0.040002 | 0.040002 | 0.040002 | 0.0 | 4.81 Comm | 0.016954 | 0.016954 | 0.016954 | 0.0 | 2.04 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.07 Other | | 0.06196 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354683 -507.68221 -507.68221 154.47895 -318.56426 51.121951 730.87915 -507.68221 0 1354700 -507.68413 -507.68413 -33.750091 56.549311 -31.682934 -126.11665 -507.68413 0 1354800 -507.68438 -507.68438 -4.7174872 -5.9301847 3.0125431 -11.23482 -507.68438 0 1354900 -507.68438 -507.68438 -0.20050437 -0.16564148 -0.076794426 -0.35907722 -507.68438 0 1355000 -507.68438 -507.68438 -0.080103776 0.0075184936 -0.084541684 -0.16328814 -507.68438 0 1355100 -507.68438 -507.68438 0.0054091118 0.042693464 -0.025516306 -0.00094982248 -507.68438 0 1355200 -507.68438 -507.68438 -2.3265078e-05 -7.6414861e-05 -0.00011662379 0.00012324342 -507.68438 0 1355300 -507.68438 -507.68438 -1.0879495e-06 -2.2044078e-05 2.3398801e-05 -4.6185713e-06 -507.68438 0 1355400 -507.68438 -507.68438 5.5324403e-08 6.0745491e-08 9.8291012e-08 6.9367062e-09 -507.68438 0 1355500 -507.68438 -507.68438 1.7580046e-09 1.929766e-10 2.952964e-10 4.7857408e-09 -507.68438 0 1355502 -507.68438 -507.68438 -2.3850497e-09 -1.3394593e-09 -4.9877365e-09 -8.2795316e-10 -507.68438 0 Loop time of 1.71619 on 1 procs for 819 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 = -507.682207169 -507.684380504 -507.684380504 Force two-norm initial, final = 0.658986 4.40211e-12 Force max component initial, final = 0.577014 3.93832e-12 Final line search alpha, max atom move = 1 3.93832e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 86.42 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 2.23 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 1.38 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.1701 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355502 -507.6124 -507.6124 161.46252 -222.46305 49.312678 657.53795 -507.6124 0 1355600 -507.6141 -507.6141 -1.6400604 -35.685174 -5.1978332 35.962826 -507.6141 0 1355700 -507.61411 -507.61411 -1.6565072 -1.6855062 0.082894051 -3.3669094 -507.61411 0 1355800 -507.61411 -507.61411 -1.2935308 -1.6054783 -0.15943177 -2.1156822 -507.61411 0 1355900 -507.61411 -507.61411 0.042215499 -0.026755132 -0.085062967 0.23846459 -507.61411 0 1356000 -507.61411 -507.61411 0.00059128505 0.0015566694 5.2963712e-05 0.00016422201 -507.61411 0 1356100 -507.61411 -507.61411 -0.00068722461 -0.00084392535 -0.00053824476 -0.00067950373 -507.61411 0 1356200 -507.61411 -507.61411 9.951023e-05 0.00011477787 5.4103472e-05 0.00012964935 -507.61411 0 1356300 -507.61411 -507.61411 1.4459553e-09 7.4198289e-09 4.7698571e-09 -7.8518202e-09 -507.61411 0 1356400 -507.61411 -507.61411 -3.3460116e-09 -1.0986278e-09 -3.6426712e-09 -5.2967358e-09 -507.61411 0 1356406 -507.61411 -507.61411 1.9582731e-09 -6.7768251e-10 1.7250003e-09 4.8275015e-09 -507.61411 0 Loop time of 1.74255 on 1 procs for 904 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 = -507.612397088 -507.614107533 -507.614107533 Force two-norm initial, final = 0.574062 4.33549e-12 Force max component initial, final = 0.519223 3.81191e-12 Final line search alpha, max atom move = 1 3.81191e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 83.73 Neigh | 0.12775 | 0.12775 | 0.12775 | 0.0 | 7.33 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 1.67 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Other | | 0.1255 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356406 -507.55624 -507.55624 177.21833 -76.381303 49.77936 558.25692 -507.55624 0 1356500 -507.55741 -507.55741 2.6091729 4.0922344 6.8483092 -3.1130247 -507.55741 0 1356600 -507.55741 -507.55741 -1.5128558 -2.1273298 -1.9771244 -0.43411322 -507.55741 0 1356700 -507.55742 -507.55742 -0.56630961 0.17415803 0.01007097 -1.8831578 -507.55742 0 1356800 -507.55742 -507.55742 0.0091435375 -0.022175527 0.0017265608 0.047879579 -507.55742 0 1356900 -507.55742 -507.55742 0.00037506799 0.00028793857 0.00020930959 0.00062795581 -507.55742 0 1357000 -507.55742 -507.55742 5.9375813e-08 1.0082049e-06 -1.5820225e-07 -6.7187521e-07 -507.55742 0 1357062 -507.55742 -507.55742 1.8380817e-08 2.2498298e-08 2.344421e-08 9.1999429e-09 -507.55742 0 Loop time of 0.929774 on 1 procs for 656 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.556235289 -507.557415183 -507.557415183 Force two-norm initial, final = 0.466423 3.58002e-11 Force max component initial, final = 0.440922 1.85204e-11 Final line search alpha, max atom move = 1 1.85204e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77913 | 0.77913 | 0.77913 | 0.0 | 83.80 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 2.95 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 2.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.1029 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357062 -507.51669 -507.51669 164.76835 33.233314 41.390034 419.68169 -507.51669 0 1357100 -507.51728 -507.51728 -1.9778948 -2.7105042 -4.5994661 1.3762859 -507.51728 0 1357200 -507.51732 -507.51732 -2.7686793 -2.9419289 -2.6385817 -2.7255273 -507.51732 0 1357300 -507.51732 -507.51732 -2.2283372 -2.6954579 -3.3648989 -0.62465497 -507.51732 0 1357400 -507.51732 -507.51732 -0.21501701 -0.31410739 -0.23470331 -0.096240345 -507.51732 0 1357500 -507.51732 -507.51732 -0.024358088 -0.017840649 -0.026945943 -0.028287674 -507.51732 0 1357600 -507.51732 -507.51732 -0.0038606912 -0.023722755 0.0082909063 0.0038497753 -507.51732 0 1357700 -507.51732 -507.51732 -1.9849611e-05 6.556353e-05 -1.8834629e-05 -0.00010627773 -507.51732 0 1357800 -507.51732 -507.51732 2.393916e-07 1.5388504e-05 -1.5064179e-05 3.9384956e-07 -507.51732 0 1357900 -507.51732 -507.51732 1.5852131e-08 1.2783353e-07 -5.2316624e-08 -2.7960516e-08 -507.51732 0 1357959 -507.51732 -507.51732 1.7112192e-09 2.7403948e-09 4.0336986e-09 -1.6404357e-09 -507.51732 0 Loop time of 1.81637 on 1 procs for 897 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 = -507.516692398 -507.517315875 -507.517315875 Force two-norm initial, final = 0.346985 4.36225e-12 Force max component initial, final = 0.331547 3.18719e-12 Final line search alpha, max atom move = 1 3.18719e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5863 | 1.5863 | 1.5863 | 0.0 | 87.33 Neigh | 0.036046 | 0.036046 | 0.036046 | 0.0 | 1.98 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 1.43 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.05 Other | | 0.167 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357959 -507.49435 -507.49435 93.803892 32.053465 21.951798 227.40641 -507.49435 0 1358000 -507.4945 -507.4945 10.023675 9.9366473 4.0228534 16.111524 -507.4945 0 1358100 -507.49451 -507.49451 -1.7240408 -3.036449 -3.3467357 1.2110622 -507.49451 0 1358200 -507.49451 -507.49451 -0.30990066 -0.50541976 -0.64867233 0.22439011 -507.49451 0 1358300 -507.49451 -507.49451 -0.51050755 -0.79548255 -0.44874758 -0.28729251 -507.49451 0 1358400 -507.49451 -507.49451 0.014294862 0.0096623152 0.014255693 0.018966579 -507.49451 0 1358500 -507.49451 -507.49451 0.00074224034 0.0016955012 0.0022275606 -0.0016963407 -507.49451 0 1358600 -507.49451 -507.49451 -5.6357061e-06 -7.0666988e-06 -7.7861575e-06 -2.0542621e-06 -507.49451 0 1358700 -507.49451 -507.49451 7.7872474e-07 -8.1194339e-07 1.8285601e-06 1.3195575e-06 -507.49451 0 1358800 -507.49451 -507.49451 1.2500187e-08 -1.5569247e-08 1.892152e-08 3.4148286e-08 -507.49451 0 1358802 -507.49451 -507.49451 -4.0729315e-09 9.5086495e-09 -9.8738519e-09 -1.1853592e-08 -507.49451 0 Loop time of 1.87852 on 1 procs for 843 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 = -507.494350686 -507.494511531 -507.494511531 Force two-norm initial, final = 0.18742 1.74633e-11 Force max component initial, final = 0.179685 9.36631e-12 Final line search alpha, max atom move = 1 9.36631e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 86.52 Neigh | 0.02761 | 0.02761 | 0.02761 | 0.0 | 1.47 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 1.38 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.1984 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358802 -507.48854 -507.48854 9.1260963 9.9859802 -3.8714288 21.263738 -507.48854 0 1358900 -507.48857 -507.48857 0.15875891 0.12687548 0.24740002 0.10200124 -507.48857 0 1359000 -507.48857 -507.48857 0.13417806 0.02554966 0.21414272 0.16284179 -507.48857 0 1359100 -507.48857 -507.48857 0.00039078628 0.00015045783 0.00063957248 0.00038232852 -507.48857 0 1359200 -507.48857 -507.48857 7.6850536e-09 -1.0966239e-06 -9.9034041e-07 2.1100195e-06 -507.48857 0 1359300 -507.48857 -507.48857 -1.0232286e-08 -4.0211291e-09 -1.7626495e-08 -9.0492353e-09 -507.48857 0 1359341 -507.48857 -507.48857 -3.1289186e-09 1.2709583e-10 -3.2326381e-09 -6.2812136e-09 -507.48857 0 Loop time of 0.726637 on 1 procs for 539 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 = -507.488544822 -507.488566007 -507.488566007 Force two-norm initial, final = 0.0276912 6.58361e-12 Force max component initial, final = 0.0168033 4.96359e-12 Final line search alpha, max atom move = 1 4.96359e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 87.83 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.02 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 2.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.08 Other | | 0.05001 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359341 -507.50037 -507.50037 -76.614367 -14.969661 -32.565068 -182.30837 -507.50037 0 1359400 -507.50062 -507.50062 4.5121222 -36.66561 25.0651 25.136876 -507.50062 0 1359500 -507.50063 -507.50063 -0.58289513 -0.63000262 -0.46919633 -0.64948643 -507.50063 0 1359600 -507.50063 -507.50063 -0.00053034628 0.016019006 0.018753726 -0.036363771 -507.50063 0 1359700 -507.50063 -507.50063 1.3629704e-06 -3.9727626e-05 -5.3681946e-05 9.7498483e-05 -507.50063 0 1359800 -507.50063 -507.50063 -9.6707248e-09 1.2167486e-08 -5.9785899e-08 1.8606238e-08 -507.50063 0 1359873 -507.50063 -507.50063 2.9331463e-09 1.0447486e-09 -2.0979057e-10 7.9644809e-09 -507.50063 0 Loop time of 0.538759 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 = energy tolerance Energy initial, next-to-last, final = -507.500371838 -507.500626486 -507.500626486 Force two-norm initial, final = 0.161334 7.40503e-12 Force max component initial, final = 0.144066 6.29356e-12 Final line search alpha, max atom move = 1 6.29356e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46186 | 0.46186 | 0.46186 | 0.0 | 85.73 Neigh | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.11 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 2.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.0444 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359873 -507.5311 -507.5311 -117.43586 51.927379 -56.710181 -347.52479 -507.5311 0 1359900 -507.53173 -507.53173 52.271399 91.282682 35.058752 30.472762 -507.53173 0 1360000 -507.53183 -507.53183 -2.4248724 -10.069231 -1.5588273 4.3534411 -507.53183 0 1360100 -507.53183 -507.53183 -0.53271248 -2.438667 0.47901008 0.36151949 -507.53183 0 1360200 -507.53183 -507.53183 0.0014407323 0.00097051051 0.00030235086 0.0030493355 -507.53183 0 1360300 -507.53183 -507.53183 1.2373369e-05 -1.8090506e-05 4.5093112e-05 1.0117501e-05 -507.53183 0 1360400 -507.53183 -507.53183 -1.9305403e-09 -5.3727108e-09 1.4455361e-09 -1.8644462e-09 -507.53183 0 1360469 -507.53183 -507.53183 7.9770352e-10 7.2458288e-10 -4.7625162e-10 2.1447793e-09 -507.53183 0 Loop time of 1.20544 on 1 procs for 596 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.531095095 -507.531832939 -507.531832939 Force two-norm initial, final = 0.301839 2.62475e-12 Force max component initial, final = 0.274595 1.69462e-12 Final line search alpha, max atom move = 1 1.69462e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 88.67 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 2.82 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.06807 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360469 -507.57981 -507.57981 -112.21179 198.70145 -70.016054 -465.32077 -507.57981 0 1360500 -507.58094 -507.58094 -79.901182 -52.158495 -94.597855 -92.947197 -507.58094 0 1360600 -507.58108 -507.58108 -1.3614309 -1.7403508 -4.3731235 2.0291817 -507.58108 0 1360700 -507.58109 -507.58109 -0.30911212 -1.1659636 1.7722284 -1.5336012 -507.58109 0 1360800 -507.58109 -507.58109 0.63491545 -0.30989553 -0.48544947 2.7000914 -507.58109 0 1360900 -507.58109 -507.58109 -0.011449446 -0.10856198 0.030768796 0.04344485 -507.58109 0 1361000 -507.58109 -507.58109 0.00013527749 -0.00095663704 0.00067120036 0.00069126913 -507.58109 0 1361100 -507.58109 -507.58109 3.7297026e-08 4.0538988e-08 1.4309345e-07 -7.1741359e-08 -507.58109 0 1361200 -507.58109 -507.58109 -3.3114112e-09 -5.8320958e-09 -1.4187881e-10 -3.9602589e-09 -507.58109 0 1361249 -507.58109 -507.58109 4.1699478e-10 1.3354819e-10 -1.6909627e-09 2.8083989e-09 -507.58109 0 Loop time of 1.49008 on 1 procs for 780 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 = -507.579805237 -507.581087782 -507.581087782 Force two-norm initial, final = 0.428021 2.9245e-12 Force max component initial, final = 0.367603 2.21862e-12 Final line search alpha, max atom move = 1 2.21862e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 84.83 Neigh | 0.065429 | 0.065429 | 0.065429 | 0.0 | 4.39 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 3.47 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1079 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361249 -507.64415 -507.64415 -102.79448 329.12726 -77.373499 -560.13721 -507.64415 0 1361300 -507.64587 -507.64587 -8.1682898 5.177006 7.0989747 -36.78085 -507.64587 0 1361400 -507.64599 -507.64599 13.948832 15.303482 16.591076 9.9519379 -507.64599 0 1361500 -507.646 -507.646 2.0430807 0.34843719 2.8491451 2.9316599 -507.646 0 1361600 -507.646 -507.646 0.27507532 0.15923905 0.28468371 0.3813032 -507.646 0 1361700 -507.646 -507.646 0.0042277866 0.0037145416 0.0044014295 0.0045673887 -507.646 0 1361800 -507.646 -507.646 7.8473718e-06 7.8228106e-06 5.165464e-06 1.0553841e-05 -507.646 0 1361900 -507.646 -507.646 2.9723276e-08 2.9901879e-08 4.1721669e-08 1.7546281e-08 -507.646 0 1361997 -507.646 -507.646 2.4738635e-09 -5.7774055e-10 7.8470292e-10 7.2146282e-09 -507.646 0 Loop time of 1.54633 on 1 procs for 748 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.644152127 -507.645997666 -507.645997666 Force two-norm initial, final = 0.543965 6.94602e-12 Force max component initial, final = 0.442412 5.69851e-12 Final line search alpha, max atom move = 1 5.69851e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 85.13 Neigh | 0.068471 | 0.068471 | 0.068471 | 0.0 | 4.43 Comm | 0.085082 | 0.085082 | 0.085082 | 0.0 | 5.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.07529 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 136 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361997 -507.72148 -507.72148 -87.979004 421.62579 -83.305115 -602.25769 -507.72148 0 1362000 -507.72185 -507.72185 -157.74103 -692.85899 634.51804 -414.88214 -507.72185 0 1362100 -507.72342 -507.72342 40.755202 -5.3340488 79.471403 48.128251 -507.72342 0 1362200 -507.72346 -507.72346 5.3774683 7.784079 -0.76786051 9.1161864 -507.72346 0 1362300 -507.72346 -507.72346 -2.2087655 -2.7805349 -0.76765778 -3.0781039 -507.72346 0 1362400 -507.72346 -507.72346 0.061956823 0.54037295 -0.077093343 -0.27740914 -507.72346 0 1362500 -507.72346 -507.72346 -0.042959183 0.042951779 -0.25798752 0.086158188 -507.72346 0 1362600 -507.72346 -507.72346 -0.06796619 -0.13225481 0.032610804 -0.10425457 -507.72346 0 1362700 -507.72346 -507.72346 0.0006278592 0.0035479812 -0.0051302453 0.0034658417 -507.72346 0 1362800 -507.72346 -507.72346 -1.4043078e-07 -2.2467159e-06 1.8524533e-06 -2.7029707e-08 -507.72346 0 1362900 -507.72346 -507.72346 -5.4196938e-09 1.8790053e-09 -4.0318417e-08 2.218033e-08 -507.72346 0 1362977 -507.72346 -507.72346 1.5104537e-09 -3.5873193e-09 1.2604496e-09 6.8582307e-09 -507.72346 0 Loop time of 1.09138 on 1 procs for 980 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.721477501 -507.723459837 -507.723459837 Force two-norm initial, final = 0.610961 6.40897e-12 Force max component initial, final = 0.475569 5.41597e-12 Final line search alpha, max atom move = 1 5.41597e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88969 | 0.88969 | 0.88969 | 0.0 | 81.52 Neigh | 0.071208 | 0.071208 | 0.071208 | 0.0 | 6.52 Comm | 0.044615 | 0.044615 | 0.044615 | 0.0 | 4.09 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.09 Other | | 0.0847 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362977 -507.80342 -507.80342 42.204083 617.53331 -55.173105 -435.74796 -507.80342 0 1363000 -507.80431 -507.80431 -4.3561365 10.111044 -18.181343 -4.9981103 -507.80431 0 1363100 -507.80439 -507.80439 -1.1643417 -6.4236681 2.4681291 0.46251405 -507.80439 0 1363200 -507.80439 -507.80439 -0.910513 -2.2103104 -1.4172253 0.89599669 -507.80439 0 1363300 -507.80439 -507.80439 -0.65913769 -0.74722707 -1.3033831 0.073197133 -507.80439 0 1363400 -507.80439 -507.80439 0.074855835 0.069217492 0.086410471 0.068939543 -507.80439 0 1363500 -507.80439 -507.80439 -0.0002283206 -0.0010179127 0.00028777194 4.5178904e-05 -507.80439 0 1363600 -507.80439 -507.80439 -4.5476619e-06 -6.1788985e-06 2.9784995e-05 -3.7249082e-05 -507.80439 0 1363700 -507.80439 -507.80439 9.1204232e-07 3.727909e-06 2.7227284e-06 -3.7145105e-06 -507.80439 0 1363800 -507.80439 -507.80439 -1.0573963e-08 -3.0175859e-08 1.3529408e-08 -1.5075438e-08 -507.80439 0 1363829 -507.80439 -507.80439 3.5667482e-09 4.248949e-09 -9.2387645e-09 1.569006e-08 -507.80439 0 Loop time of 1.04764 on 1 procs for 852 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 = -507.803415601 -507.804392987 -507.804392987 Force two-norm initial, final = 0.61124 1.51614e-11 Force max component initial, final = 0.48753 1.23889e-11 Final line search alpha, max atom move = 1 1.23889e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91844 | 0.91844 | 0.91844 | 0.0 | 87.67 Neigh | 0.030853 | 0.030853 | 0.030853 | 0.0 | 2.94 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 2.35 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.07271 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 68 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 : 1363829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363829 -507.87775 -507.87775 131.27052 720.83615 -16.060411 -310.96418 -507.87775 0 1363900 -507.87825 -507.87825 -1.7872795 7.2262207 -2.7499743 -9.8380847 -507.87825 0 1364000 -507.87825 -507.87825 0.097839567 0.097532162 -0.59663473 0.79262127 -507.87825 0 1364100 -507.87825 -507.87825 -0.10832964 -0.099203331 -0.076260761 -0.14952482 -507.87825 0 1364200 -507.87825 -507.87825 0.089705175 -0.068533914 -0.056231925 0.39388136 -507.87825 0 1364300 -507.87825 -507.87825 -6.096867e-07 0.00024954819 -0.00020379813 -4.7579122e-05 -507.87825 0 1364400 -507.87825 -507.87825 4.0084092e-06 2.5336876e-06 6.6917631e-06 2.7997769e-06 -507.87825 0 1364484 -507.87825 -507.87825 2.0241989e-09 6.0281605e-09 -5.0881565e-09 5.1325927e-09 -507.87825 0 Loop time of 0.889156 on 1 procs for 655 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.87774664 -507.87825433 -507.87825433 Force two-norm initial, final = 0.625345 2.36125e-11 Force max component initial, final = 0.569048 6.1561e-12 Final line search alpha, max atom move = 1 6.1561e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75525 | 0.75525 | 0.75525 | 0.0 | 84.94 Neigh | 0.028781 | 0.028781 | 0.028781 | 0.0 | 3.24 Comm | 0.018967 | 0.018967 | 0.018967 | 0.0 | 2.13 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.08 Other | | 0.08537 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364484 -507.93973 -507.93973 142.64888 697.45999 9.9538503 -279.46719 -507.93973 0 1364500 -507.94011 -507.94011 24.085201 -5.8250955 5.7536288 72.32707 -507.94011 0 1364600 -507.94017 -507.94017 0.39326138 -1.49212 4.0507462 -1.378842 -507.94017 0 1364700 -507.94017 -507.94017 0.47922988 0.53883264 0.11252456 0.78633243 -507.94017 0 1364800 -507.94017 -507.94017 0.13631345 -0.039844413 0.52119446 -0.072409691 -507.94017 0 1364900 -507.94017 -507.94017 0.00037575426 0.00055748589 -0.001732701 0.0023024779 -507.94017 0 1365000 -507.94017 -507.94017 -3.0751906e-08 2.8635262e-05 -4.3736495e-05 1.5008977e-05 -507.94017 0 1365100 -507.94017 -507.94017 -5.486056e-07 -2.9625089e-07 -7.7657723e-07 -5.7298868e-07 -507.94017 0 1365200 -507.94017 -507.94017 2.468989e-09 -1.1233765e-08 2.1546009e-09 1.6486132e-08 -507.94017 0 1365226 -507.94017 -507.94017 8.6360673e-09 8.007118e-09 8.6750376e-09 9.2260461e-09 -507.94017 0 Loop time of 1.54473 on 1 procs for 742 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 = -507.939728041 -507.940168611 -507.940168611 Force two-norm initial, final = 0.59786 1.52322e-11 Force max component initial, final = 0.550601 7.28483e-12 Final line search alpha, max atom move = 1 7.28483e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 88.51 Neigh | 0.050516 | 0.050516 | 0.050516 | 0.0 | 3.27 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 1.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.1039 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365226 -507.98843 -507.98843 101.53371 576.52754 8.7515662 -280.67797 -507.98843 0 1365300 -507.98887 -507.98887 -7.0062991 -1.4908663 -6.8746501 -12.653381 -507.98887 0 1365400 -507.98888 -507.98888 0.896852 4.8047565 -0.40306236 -1.7111381 -507.98888 0 1365500 -507.98888 -507.98888 -0.26814455 -0.29081321 0.15692319 -0.67054363 -507.98888 0 1365600 -507.98888 -507.98888 -0.0043586196 -0.0043066141 -0.0041478562 -0.0046213885 -507.98888 0 1365700 -507.98888 -507.98888 3.7741919e-08 -6.5761261e-07 8.5769563e-07 -8.6857258e-08 -507.98888 0 1365800 -507.98888 -507.98888 -8.3823028e-09 -8.5479407e-09 -5.7505087e-09 -1.0848459e-08 -507.98888 0 1365847 -507.98888 -507.98888 5.9137639e-09 1.1858951e-08 1.270528e-08 -6.8229393e-09 -507.98888 0 Loop time of 0.65516 on 1 procs for 621 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 = -507.988428867 -507.988881037 -507.988881037 Force two-norm initial, final = 0.51205 1.50787e-11 Force max component initial, final = 0.455142 1.00309e-11 Final line search alpha, max atom move = 1 1.00309e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53603 | 0.53603 | 0.53603 | 0.0 | 81.82 Neigh | 0.034334 | 0.034334 | 0.034334 | 0.0 | 5.24 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 2.68 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.09 Other | | 0.0665 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365847 -508.02304 -508.02304 39.086851 375.13415 -11.713388 -246.16021 -508.02304 0 1365900 -508.02336 -508.02336 -18.777598 -14.809701 -20.011675 -21.511419 -508.02336 0 1366000 -508.02337 -508.02337 -1.9755437 -4.2843662 -1.1202207 -0.52204427 -508.02337 0 1366100 -508.02337 -508.02337 0.33481103 0.14259047 0.65688854 0.20495407 -508.02337 0 1366200 -508.02337 -508.02337 0.0024571788 -0.061108199 0.054286533 0.014193202 -508.02337 0 1366300 -508.02337 -508.02337 4.2165748e-06 3.9734292e-06 3.9920118e-06 4.6842832e-06 -508.02337 0 1366400 -508.02337 -508.02337 2.7743198e-08 -3.1885848e-10 3.9700715e-08 4.3847739e-08 -508.02337 0 1366478 -508.02337 -508.02337 1.6826696e-08 3.350695e-08 3.2806154e-09 1.3692522e-08 -508.02337 0 Loop time of 0.945766 on 1 procs for 631 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 = -508.023043197 -508.023370075 -508.023370075 Force two-norm initial, final = 0.360426 2.93632e-11 Force max component initial, final = 0.296149 2.64468e-11 Final line search alpha, max atom move = 1 2.64468e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80711 | 0.80711 | 0.80711 | 0.0 | 85.34 Neigh | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.47 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 3.38 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.08261 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366478 -508.04154 -508.04154 12.691315 155.66513 -12.59826 -104.99293 -508.04154 0 1366500 -508.0416 -508.0416 6.8910262 24.303473 18.291659 -21.922054 -508.0416 0 1366600 -508.04161 -508.04161 0.86424825 -1.5250599 -0.51974283 4.6375475 -508.04161 0 1366700 -508.04161 -508.04161 -0.00030914919 0.0042804693 -0.0004971627 -0.0047107541 -508.04161 0 1366800 -508.04161 -508.04161 0.00033359281 0.00049875804 3.6780292e-05 0.00046524009 -508.04161 0 1366900 -508.04161 -508.04161 2.948943e-07 2.2741781e-07 2.4078859e-07 4.1647649e-07 -508.04161 0 1367000 -508.04161 -508.04161 2.9051005e-09 1.0089565e-08 -2.4476192e-09 1.0733554e-09 -508.04161 0 1367044 -508.04161 -508.04161 2.0572466e-08 3.2389203e-08 -2.910305e-09 3.22385e-08 -508.04161 0 Loop time of 0.594377 on 1 procs for 566 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041538254 -508.041605828 -508.041605828 Force two-norm initial, final = 0.15153 3.64707e-11 Force max component initial, final = 0.122886 2.55667e-11 Final line search alpha, max atom move = 1 2.55667e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 86.96 Neigh | 0.0099969 | 0.0099969 | 0.0099969 | 0.0 | 1.68 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.71 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05073 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367044 -508.04189 -508.04189 36.730711 -21.631013 9.2149112 122.60824 -508.04189 0 1367100 -508.04198 -508.04198 0.59462523 0.6063382 5.2260639 -4.0485264 -508.04198 0 1367200 -508.04198 -508.04198 4.5192656 6.7423559 2.2432672 4.5721739 -508.04198 0 1367300 -508.04198 -508.04198 -0.17319105 -0.91296045 0.91167864 -0.51829135 -508.04198 0 1367400 -508.04198 -508.04198 0.033380279 -1.0551141 0.28479595 0.87045903 -508.04198 0 1367500 -508.04198 -508.04198 -0.0097473561 0.032623068 -0.01497768 -0.046887456 -508.04198 0 1367600 -508.04198 -508.04198 -0.0015106445 -0.014109535 -0.0022732791 0.011850881 -508.04198 0 1367700 -508.04198 -508.04198 0.00034708281 -0.00078741099 0.00042716051 0.0014014989 -508.04198 0 1367800 -508.04198 -508.04198 -3.410064e-06 -7.1484744e-05 -1.0297625e-05 7.1552177e-05 -508.04198 0 1367900 -508.04198 -508.04198 -2.8549278e-10 3.0147141e-08 -5.971113e-09 -2.5032507e-08 -508.04198 0 1367973 -508.04198 -508.04198 -8.4533829e-10 -1.9201916e-09 -1.0035169e-09 3.876937e-10 -508.04198 0 Loop time of 1.27934 on 1 procs for 929 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 = -508.041889596 -508.041983412 -508.041983412 Force two-norm initial, final = 0.105815 2.86823e-12 Force max component initial, final = 0.0967886 1.51592e-12 Final line search alpha, max atom move = 1 1.51592e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 88.80 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 0.94 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 3.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.08 Other | | 0.09117 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367973 -508.02376 -508.02376 51.648646 -194.85278 25.380636 324.41808 -508.02376 0 1368000 -508.02422 -508.02422 20.640753 -26.253387 32.116015 56.059632 -508.02422 0 1368100 -508.02425 -508.02425 1.8184511 -1.6686592 -0.92642138 8.0504339 -508.02425 0 1368200 -508.02425 -508.02425 0.00051856259 0.022297015 0.037906859 -0.058648186 -508.02425 0 1368300 -508.02425 -508.02425 -0.00035068446 -0.0008561729 -0.00079250194 0.00059662146 -508.02425 0 1368400 -508.02425 -508.02425 5.8366711e-06 -8.2854676e-06 2.7365139e-05 -1.5696585e-06 -508.02425 0 1368500 -508.02425 -508.02425 -4.6099693e-09 2.3389775e-09 2.4018639e-09 -1.8570749e-08 -508.02425 0 1368596 -508.02425 -508.02425 8.7646922e-10 2.6533056e-09 1.4082476e-09 -1.4321456e-09 -508.02425 0 Loop time of 1.43776 on 1 procs for 623 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 = -508.023763891 -508.024254749 -508.024254749 Force two-norm initial, final = 0.312297 3.22598e-12 Force max component initial, final = 0.256111 2.09504e-12 Final line search alpha, max atom move = 1 2.09504e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2903 | 1.2903 | 1.2903 | 0.0 | 89.74 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 1.76 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 1.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.05 Other | | 0.1011 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368596 -507.98808 -507.98808 11.703582 -387.65462 13.615366 409.15 -507.98808 0 1368600 -507.9886 -507.9886 -154.67149 -30.075432 -282.5604 -151.37865 -507.9886 0 1368700 -507.98884 -507.98884 -2.9785788 -5.1863118 -2.5988589 -1.1505657 -507.98884 0 1368800 -507.98884 -507.98884 0.8097076 2.0287532 0.044684574 0.35568503 -507.98884 0 1368900 -507.98884 -507.98884 0.1329256 -0.53115189 0.036388208 0.89354047 -507.98884 0 1368958 -507.98884 -507.98884 -0.0167446 -0.077116121 -0.088810166 0.11569249 -507.98884 0 Loop time of 0.408878 on 1 procs for 362 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 = -507.988083876 -507.988838602 -507.988838602 Force two-norm initial, final = 0.459088 0.000185414 Force max component initial, final = 0.323029 9.13298e-05 Final line search alpha, max atom move = 1 9.13298e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34814 | 0.34814 | 0.34814 | 0.0 | 85.15 Neigh | 0.016727 | 0.016727 | 0.016727 | 0.0 | 4.09 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 2.74 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.09 Other | | 0.03234 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368958 -507.93541 -507.93541 -68.428262 -564.77614 -24.807658 384.29901 -507.93541 0 1369000 -507.93607 -507.93607 -1.8992099 3.4197871 3.2850122 -12.402429 -507.93607 0 1369100 -507.93609 -507.93609 -0.80451485 5.2186586 -0.41269257 -7.2195105 -507.93609 0 1369200 -507.93609 -507.93609 -0.19688077 0.4242559 1.188488 -2.2033862 -507.93609 0 1369300 -507.93609 -507.93609 0.24124071 0.6561912 0.87884656 -0.81131564 -507.93609 0 1369400 -507.93609 -507.93609 0.012937776 0.027256611 0.0066660578 0.00489066 -507.93609 0 1369500 -507.93609 -507.93609 5.4131793e-05 0.00058384683 9.3424326e-05 -0.00051487578 -507.93609 0 1369600 -507.93609 -507.93609 5.6296399e-06 -1.4527871e-06 -1.0888998e-05 2.9230705e-05 -507.93609 0 1369700 -507.93609 -507.93609 1.0881084e-08 8.014148e-09 1.1600474e-08 1.302863e-08 -507.93609 0 1369748 -507.93609 -507.93609 -9.2498406e-11 1.1079523e-08 -3.84709e-09 -7.509928e-09 -507.93609 0 Loop time of 1.22979 on 1 procs for 790 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 = -507.935411242 -507.936093626 -507.936093626 Force two-norm initial, final = 0.55052 1.24858e-11 Force max component initial, final = 0.445926 8.75019e-12 Final line search alpha, max atom move = 1 8.75019e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 86.91 Neigh | 0.027107 | 0.027107 | 0.027107 | 0.0 | 2.20 Comm | 0.022487 | 0.022487 | 0.022487 | 0.0 | 1.83 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Other | | 0.1104 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369748 -507.86611 -507.86611 -130.69162 -684.61356 -57.365515 349.90421 -507.86611 0 1369800 -507.8667 -507.8667 -1.4325631 -1.4353185 -0.38750443 -2.4748663 -507.8667 0 1369900 -507.86671 -507.86671 -0.1959808 0.65541993 -0.66404295 -0.57931937 -507.86671 0 1370000 -507.86671 -507.86671 -0.00091082375 -0.013836091 -0.02221686 0.03332048 -507.86671 0 1370100 -507.86671 -507.86671 0.0029374415 -0.0015712018 0.0063049222 0.0040786041 -507.86671 0 1370200 -507.86671 -507.86671 -1.1982998e-07 -4.4226856e-06 -3.1005699e-06 7.1637656e-06 -507.86671 0 1370235 -507.86671 -507.86671 -6.9520631e-08 -7.1171287e-08 -1.1851654e-07 -1.8874061e-08 -507.86671 0 Loop time of 0.513284 on 1 procs for 487 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 = -507.86611246 -507.866710432 -507.866710432 Force two-norm initial, final = 0.617169 1.1612e-10 Force max component initial, final = 0.540551 9.35673e-11 Final line search alpha, max atom move = 1 9.35673e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43645 | 0.43645 | 0.43645 | 0.0 | 85.03 Neigh | 0.019174 | 0.019174 | 0.019174 | 0.0 | 3.74 Comm | 0.014517 | 0.014517 | 0.014517 | 0.0 | 2.83 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04253 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370235 -507.92935 -507.92935 -129.41353 -83.801523 189.18099 -493.62007 -507.92935 0 1370300 -507.93017 -507.93017 44.88735 0.89421469 70.439308 63.328529 -507.93017 0 1370400 -507.9302 -507.9302 -4.3781902 -3.9440447 -0.49074124 -8.6997846 -507.9302 0 1370500 -507.9302 -507.9302 1.1735811 0.83643648 1.2646164 1.4196905 -507.9302 0 1370600 -507.9302 -507.9302 1.0921091 1.1608725 0.2940214 1.8214335 -507.9302 0 1370700 -507.9302 -507.9302 0.0005370479 0.0023992381 0.00037183217 -0.0011599266 -507.9302 0 1370800 -507.9302 -507.9302 6.5871095e-05 0.0001030888 1.4865212e-05 7.9659278e-05 -507.9302 0 1370900 -507.9302 -507.9302 5.1666045e-05 -1.4606608e-05 8.2396534e-05 8.720821e-05 -507.9302 0 1371000 -507.9302 -507.9302 4.667439e-08 4.4669137e-08 5.7697922e-08 3.7656111e-08 -507.9302 0 1371051 -507.9302 -507.9302 -5.1352431e-09 1.5800841e-08 7.1308213e-09 -3.8337391e-08 -507.9302 0 Loop time of 1.07566 on 1 procs for 816 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 = -507.929350498 -507.930197973 -507.930197973 Force two-norm initial, final = 0.439971 3.89207e-11 Force max component initial, final = 0.389736 3.02706e-11 Final line search alpha, max atom move = 1 3.02706e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95523 | 0.95523 | 0.95523 | 0.0 | 88.80 Neigh | 0.024648 | 0.024648 | 0.024648 | 0.0 | 2.29 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 2.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.08 Other | | 0.07101 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371051 -507.85439 -507.85439 -122.48486 -693.71114 -21.379604 347.63617 -507.85439 0 1371100 -507.85496 -507.85496 -3.9318834 2.0795009 -8.2985335 -5.5766176 -507.85496 0 1371200 -507.85497 -507.85497 0.58219693 -0.85697704 1.3177306 1.2858372 -507.85497 0 1371300 -507.85497 -507.85497 0.54368704 0.47367031 -1.1929967 2.3503875 -507.85497 0 1371400 -507.85497 -507.85497 -1.851488 -2.0755234 -0.99538861 -2.4835519 -507.85497 0 1371500 -507.85497 -507.85497 -0.18697378 -0.24563494 -0.20812193 -0.10716446 -507.85497 0 1371600 -507.85497 -507.85497 -0.037236129 -0.046468943 -0.050639363 -0.014600082 -507.85497 0 1371700 -507.85497 -507.85497 -0.021332901 -0.037876451 -0.042153409 0.016031156 -507.85497 0 1371800 -507.85497 -507.85497 0.0098801186 0.013895925 0.011427686 0.0043167456 -507.85497 0 1371900 -507.85497 -507.85497 2.5633209e-06 2.3429092e-06 3.3331333e-06 2.0139203e-06 -507.85497 0 1372000 -507.85497 -507.85497 -4.6196009e-09 2.0157035e-08 -5.5664781e-10 -3.345919e-08 -507.85497 0 1372044 -507.85497 -507.85497 1.4394669e-08 2.9399248e-08 5.2379083e-09 8.5468495e-09 -507.85497 0 Loop time of 1.57147 on 1 procs for 993 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 = -507.854393108 -507.854968857 -507.854968857 Force two-norm initial, final = 0.620678 2.45913e-11 Force max component initial, final = 0.547649 2.3215e-11 Final line search alpha, max atom move = 1 2.3215e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 89.71 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 1.20 Comm | 0.028019 | 0.028019 | 0.028019 | 0.0 | 1.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.1137 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372044 -507.7687 -507.7687 -3.571546 -561.31158 7.9006904 542.69625 -507.7687 0 1372100 -507.76998 -507.76998 62.588659 77.839849 25.685495 84.240634 -507.76998 0 1372200 -507.76999 -507.76999 -0.20502937 -0.24456271 -0.19148941 -0.179036 -507.76999 0 1372300 -507.76999 -507.76999 -0.01465009 0.0073310203 -0.015269298 -0.036011992 -507.76999 0 1372400 -507.76999 -507.76999 -0.00014534169 -0.0057398469 0.006990266 -0.0016864441 -507.76999 0 1372500 -507.76999 -507.76999 -0.00047893011 -0.00035270945 -0.00028246309 -0.00080161781 -507.76999 0 1372600 -507.76999 -507.76999 -3.3944086e-06 -6.777212e-06 -5.6726418e-06 2.266628e-06 -507.76999 0 1372700 -507.76999 -507.76999 -4.259123e-09 8.1643974e-08 -2.9352719e-08 -6.5068625e-08 -507.76999 0 1372723 -507.76999 -507.76999 9.4890477e-10 -2.1684818e-09 3.1911046e-09 1.8240915e-09 -507.76999 0 Loop time of 1.18834 on 1 procs for 679 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.768699133 -507.769993822 -507.769993822 Force two-norm initial, final = 0.634193 5.18643e-12 Force max component initial, final = 0.443113 2.51914e-12 Final line search alpha, max atom move = 1 2.51914e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 88.77 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 1.89 Comm | 0.048886 | 0.048886 | 0.048886 | 0.0 | 4.11 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.06116 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372723 -507.68434 -507.68434 126.22899 -384.40121 31.881917 731.20626 -507.68434 0 1372800 -507.68651 -507.68651 8.2418631 -48.065659 12.377109 60.414139 -507.68651 0 1372900 -507.68657 -507.68657 5.0010363 0.032194704 -5.6792511 20.650165 -507.68657 0 1373000 -507.68657 -507.68657 1.2448864 2.1689625 4.0484057 -2.4827089 -507.68657 0 1373100 -507.68657 -507.68657 -2.1609305 -3.2094211 -2.2767156 -0.99665488 -507.68657 0 1373200 -507.68657 -507.68657 0.46461365 0.45333342 0.68022141 0.26028611 -507.68657 0 1373300 -507.68657 -507.68657 0.049396545 0.10404354 0.041073385 0.0030727061 -507.68657 0 1373400 -507.68657 -507.68657 0.015279965 0.065452351 -0.032752545 0.013140088 -507.68657 0 1373500 -507.68657 -507.68657 0.0025690289 0.0036203481 0.0015502483 0.0025364902 -507.68657 0 1373600 -507.68657 -507.68657 -1.7294856e-05 -1.7881046e-05 -1.9467997e-05 -1.4535525e-05 -507.68657 0 1373700 -507.68657 -507.68657 -1.3642429e-07 2.0592863e-08 2.3236766e-08 -4.5310249e-07 -507.68657 0 1373800 -507.68657 -507.68657 1.0363237e-08 1.6767087e-08 -2.3302974e-09 1.6652922e-08 -507.68657 0 1373808 -507.68657 -507.68657 -1.335666e-09 -2.0769286e-09 -9.8269739e-10 -9.4737211e-10 -507.68657 0 Loop time of 2.00987 on 1 procs for 1085 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 = -507.684338842 -507.686573974 -507.686573974 Force two-norm initial, final = 0.680985 2.77401e-12 Force max component initial, final = 0.577277 1.64028e-12 Final line search alpha, max atom move = 1 1.64028e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 75.74 Neigh | 0.27562 | 0.27562 | 0.27562 | 0.0 | 13.71 Comm | 0.085289 | 0.085289 | 0.085289 | 0.0 | 4.24 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.05 Other | | 0.1254 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 278 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 : 1373808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373808 -507.60976 -507.60976 139.6872 -300.44944 30.898761 688.61227 -507.60976 0 1373900 -507.61169 -507.61169 -10.817238 -0.25084214 -22.810715 -9.3901565 -507.61169 0 1374000 -507.61169 -507.61169 -0.47952195 1.5394232 -2.1565326 -0.82145646 -507.61169 0 1374100 -507.61169 -507.61169 -0.004191487 0.010580251 0.021341607 -0.044496319 -507.61169 0 1374200 -507.61169 -507.61169 -0.00089091903 0.0051877917 0.0015017567 -0.0093623055 -507.61169 0 1374300 -507.61169 -507.61169 2.239931e-08 -1.9207124e-07 -1.3804776e-07 3.9731693e-07 -507.61169 0 1374400 -507.61169 -507.61169 1.1161395e-08 9.5772308e-10 1.9472915e-08 1.3053546e-08 -507.61169 0 1374434 -507.61169 -507.61169 -2.1852335e-09 2.2715666e-09 -4.9295895e-09 -3.8976776e-09 -507.61169 0 Loop time of 1.12692 on 1 procs for 626 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 = -507.609762383 -507.611694863 -507.611694863 Force two-norm initial, final = 0.619954 5.67591e-12 Force max component initial, final = 0.543758 3.89324e-12 Final line search alpha, max atom move = 1 3.89324e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95493 | 0.95493 | 0.95493 | 0.0 | 84.74 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 4.89 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 1.99 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.09354 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374434 -507.54736 -507.54736 157.16521 -162.31857 34.920483 598.89371 -507.54736 0 1374500 -507.54874 -507.54874 17.591075 1.4966002 29.28542 21.991203 -507.54874 0 1374600 -507.54876 -507.54876 0.0064332359 0.055556864 0.10045879 -0.13671595 -507.54876 0 1374700 -507.54876 -507.54876 0.049519598 0.073148643 -0.036226492 0.11163664 -507.54876 0 1374800 -507.54876 -507.54876 5.0776077e-06 0.00015633607 0.0001365889 -0.00027769214 -507.54876 0 1374900 -507.54876 -507.54876 -7.9319108e-08 5.5763984e-07 -5.8981659e-07 -2.0578057e-07 -507.54876 0 1374932 -507.54876 -507.54876 1.3491494e-09 5.3110643e-10 2.7892623e-09 7.2707933e-10 -507.54876 0 Loop time of 0.865621 on 1 procs for 498 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.547355459 -507.548762826 -507.548762826 Force two-norm initial, final = 0.512926 3.88851e-12 Force max component initial, final = 0.473012 2.2034e-12 Final line search alpha, max atom move = 1 2.2034e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73882 | 0.73882 | 0.73882 | 0.0 | 85.35 Neigh | 0.029681 | 0.029681 | 0.029681 | 0.0 | 3.43 Comm | 0.01887 | 0.01887 | 0.01887 | 0.0 | 2.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.08 Other | | 0.07744 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374932 -507.50034 -507.50034 166.08338 -17.145835 34.305277 481.09069 -507.50034 0 1375000 -507.50119 -507.50119 -0.84551625 -5.3572467 17.027209 -14.206511 -507.50119 0 1375100 -507.5012 -507.5012 0.32811828 -0.17557678 0.97302936 0.18690226 -507.5012 0 1375200 -507.5012 -507.5012 0.28939061 1.0269756 0.094666259 -0.25346997 -507.5012 0 1375300 -507.5012 -507.5012 0.0091982299 0.10371046 -0.0018921599 -0.07422361 -507.5012 0 1375400 -507.5012 -507.5012 -0.0035831348 -0.023942233 0.011612922 0.0015799058 -507.5012 0 1375500 -507.5012 -507.5012 0.00032603503 0.00045667907 0.00018935658 0.00033206943 -507.5012 0 1375600 -507.5012 -507.5012 2.26979e-05 3.125363e-06 4.0717791e-05 2.4250545e-05 -507.5012 0 1375700 -507.5012 -507.5012 -2.8677871e-07 -3.5141692e-07 -2.6630954e-07 -2.4260966e-07 -507.5012 0 1375737 -507.5012 -507.5012 -6.5805519e-09 -2.677781e-09 -1.0231212e-08 -6.8326626e-09 -507.5012 0 Loop time of 1.24311 on 1 procs for 805 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 = -507.500343486 -507.501204066 -507.501204066 Force two-norm initial, final = 0.397589 1.46531e-11 Force max component initial, final = 0.380054 8.08406e-12 Final line search alpha, max atom move = 1 8.08406e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 83.55 Neigh | 0.055312 | 0.055312 | 0.055312 | 0.0 | 4.45 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 2.10 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.09 Other | | 0.1219 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375737 -507.4705 -507.4705 126.53884 41.759043 24.292711 313.56475 -507.4705 0 1375800 -507.47082 -507.47082 -6.7625465 -25.26497 0.033182059 4.9441487 -507.47082 0 1375900 -507.47083 -507.47083 0.69264112 1.1762938 0.55895008 0.34267943 -507.47083 0 1376000 -507.47083 -507.47083 0.0065790624 -0.00013262412 0.10441463 -0.084544821 -507.47083 0 1376100 -507.47083 -507.47083 -0.029238565 -0.043036301 -0.038215537 -0.0064638567 -507.47083 0 1376200 -507.47083 -507.47083 -2.7615143e-06 -5.3915144e-06 -1.3493146e-07 -2.7580969e-06 -507.47083 0 1376300 -507.47083 -507.47083 -2.2883296e-08 -2.7846053e-08 -5.0706327e-08 9.9024939e-09 -507.47083 0 1376360 -507.47083 -507.47083 2.8590101e-09 9.1724802e-09 2.484059e-09 -3.0795089e-09 -507.47083 0 Loop time of 0.868951 on 1 procs for 623 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 = -507.470495941 -507.470832669 -507.470832669 Force two-norm initial, final = 0.259514 9.30666e-12 Force max component initial, final = 0.247763 7.24847e-12 Final line search alpha, max atom move = 1 7.24847e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76738 | 0.76738 | 0.76738 | 0.0 | 88.31 Neigh | 0.016472 | 0.016472 | 0.016472 | 0.0 | 1.90 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 2.34 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.06384 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376360 -507.45725 -507.45725 48.584111 22.857055 7.1552437 115.74003 -507.45725 0 1376400 -507.45729 -507.45729 2.5430848 2.9207652 2.0103837 2.6981054 -507.45729 0 1376500 -507.45729 -507.45729 -1.178543 -3.7361204 0.84944056 -0.64894909 -507.45729 0 1376600 -507.45729 -507.45729 -0.23937487 -0.21109974 -0.73703244 0.23000758 -507.45729 0 1376700 -507.45729 -507.45729 0.35459359 0.6012644 0.36232126 0.10019511 -507.45729 0 1376800 -507.45729 -507.45729 0.00045938445 -0.0058589177 0.0044863342 0.0027507368 -507.45729 0 1376900 -507.45729 -507.45729 0.00016923508 0.00022958573 0.00015942812 0.00011869139 -507.45729 0 1377000 -507.45729 -507.45729 9.7607767e-08 -9.498972e-07 1.4902043e-06 -2.4748377e-07 -507.45729 0 1377100 -507.45729 -507.45729 -4.1057135e-07 -4.5940014e-07 -5.3869791e-07 -2.33616e-07 -507.45729 0 1377200 -507.45729 -507.45729 -1.9439369e-09 -1.3953717e-09 -8.2285639e-09 3.7921249e-09 -507.45729 0 1377204 -507.45729 -507.45729 -1.6415052e-08 -9.5128542e-09 -1.7157853e-08 -2.2574449e-08 -507.45729 0 Loop time of 1.13252 on 1 procs for 844 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 = -507.45725016 -507.457288741 -507.457288741 Force two-norm initial, final = 0.095453 2.6272e-11 Force max component initial, final = 0.0914654 1.784e-11 Final line search alpha, max atom move = 1 1.784e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97101 | 0.97101 | 0.97101 | 0.0 | 85.74 Neigh | 0.0083785 | 0.0083785 | 0.0083785 | 0.0 | 0.74 Comm | 0.045897 | 0.045897 | 0.045897 | 0.0 | 4.05 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.08 Other | | 0.1061 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377204 -507.46077 -507.46077 -30.41989 3.1619571 -13.632314 -80.789314 -507.46077 0 1377300 -507.46086 -507.46086 -6.0150603 -14.159741 -6.990542 3.1051023 -507.46086 0 1377400 -507.46086 -507.46086 -1.1825431 -1.2208528 -3.1856135 0.85883706 -507.46086 0 1377500 -507.46086 -507.46086 -0.71030839 0.52078381 -1.4593099 -1.192399 -507.46086 0 1377600 -507.46086 -507.46086 -0.063319562 -0.38227835 0.043247581 0.14907208 -507.46086 0 1377700 -507.46086 -507.46086 -0.010325693 -0.016330678 -0.010030756 -0.0046156453 -507.46086 0 1377800 -507.46086 -507.46086 -7.578808e-05 0.00020986739 -0.00038056054 -5.6671096e-05 -507.46086 0 1377813 -507.46086 -507.46086 4.7803966e-05 0.00021847754 -0.00019266211 0.00011759647 -507.46086 0 Loop time of 1.10403 on 1 procs for 609 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 = -507.460771299 -507.460862076 -507.460862076 Force two-norm initial, final = 0.0773332 3.49575e-07 Force max component initial, final = 0.0638483 1.72657e-07 Final line search alpha, max atom move = 1 1.72657e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91183 | 0.91183 | 0.91183 | 0.0 | 82.59 Neigh | 0.05355 | 0.05355 | 0.05355 | 0.0 | 4.85 Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 4.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.09019 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377813 -507.48274 -507.48274 -94.045446 16.795659 -35.034039 -263.89796 -507.48274 0 1377900 -507.48319 -507.48319 9.9298684 19.257328 25.388671 -14.856394 -507.48319 0 1378000 -507.48321 -507.48321 -0.70689596 -1.0441445 -2.7042163 1.6276729 -507.48321 0 1378100 -507.48321 -507.48321 -1.5600055 -1.7209285 -1.0311427 -1.9279453 -507.48321 0 1378200 -507.48321 -507.48321 0.51129339 0.37494534 0.66888538 0.49004945 -507.48321 0 1378300 -507.48321 -507.48321 -0.00076473141 0.0086219943 -0.00044839981 -0.010467789 -507.48321 0 1378400 -507.48321 -507.48321 0.025881132 0.022183371 0.018703702 0.036756325 -507.48321 0 1378500 -507.48321 -507.48321 -0.00041920758 -0.0005789805 -2.658334e-05 -0.00065205891 -507.48321 0 1378600 -507.48321 -507.48321 1.185385e-06 1.2575599e-06 -1.5536198e-06 3.852215e-06 -507.48321 0 1378700 -507.48321 -507.48321 -2.9649877e-09 -4.4156399e-09 -5.1699091e-09 6.9058581e-10 -507.48321 0 1378709 -507.48321 -507.48321 2.2155399e-09 -1.6340763e-09 4.5206472e-09 3.7600487e-09 -507.48321 0 Loop time of 1.28947 on 1 procs for 896 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.48274216 -507.483205984 -507.483205984 Force two-norm initial, final = 0.228641 7.39775e-12 Force max component initial, final = 0.208549 3.57204e-12 Final line search alpha, max atom move = 1 3.57204e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 82.83 Neigh | 0.055235 | 0.055235 | 0.055235 | 0.0 | 4.28 Comm | 0.031511 | 0.031511 | 0.031511 | 0.0 | 2.44 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.025445 | 0.025445 | 0.025445 | 0.0 | 1.97 Other | | 0.1089 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378709 -507.52346 -507.52346 -103.86308 137.64008 -49.180207 -400.04912 -507.52346 0 1378800 -507.52441 -507.52441 11.273672 -2.3969437 -12.703632 48.921593 -507.52441 0 1378900 -507.52444 -507.52444 8.3765917 12.762645 7.7545049 4.6126252 -507.52444 0 1379000 -507.52444 -507.52444 2.1233572 0.79221447 2.2984243 3.2794329 -507.52444 0 1379100 -507.52444 -507.52444 0.22365174 0.2127561 0.3400532 0.11814591 -507.52444 0 1379200 -507.52444 -507.52444 -0.044307328 -0.034419292 -0.088717082 -0.0097856091 -507.52444 0 1379300 -507.52444 -507.52444 0.0023163827 0.0079126396 0.027750592 -0.028714083 -507.52444 0 1379400 -507.52444 -507.52444 0.0081080929 -0.020615884 0.0021386288 0.042801533 -507.52444 0 1379500 -507.52444 -507.52444 1.5129478e-05 1.6872859e-05 1.6986966e-05 1.152861e-05 -507.52444 0 1379600 -507.52444 -507.52444 -1.5044815e-07 -2.1144633e-09 -2.8964556e-07 -1.5958442e-07 -507.52444 0 1379627 -507.52444 -507.52444 -1.6593027e-08 -1.4228863e-08 -1.727387e-08 -1.8276349e-08 -507.52444 0 Loop time of 1.67837 on 1 procs for 918 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.523462389 -507.524438878 -507.524438878 Force two-norm initial, final = 0.359271 3.48574e-11 Force max component initial, final = 0.316097 1.44407e-11 Final line search alpha, max atom move = 1 1.44407e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 77.00 Neigh | 0.1603 | 0.1603 | 0.1603 | 0.0 | 9.55 Comm | 0.058177 | 0.058177 | 0.058177 | 0.0 | 3.47 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.06 Other | | 0.1663 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379627 -507.58111 -507.58111 -87.224912 293.12334 -53.574678 -501.2234 -507.58111 0 1379700 -507.5826 -507.5826 -21.583952 -16.872199 -40.336171 -7.543486 -507.5826 0 1379800 -507.58263 -507.58263 -0.67191271 0.17675541 -1.5917302 -0.60076334 -507.58263 0 1379900 -507.58263 -507.58263 0.13967836 0.21087592 0.10727558 0.10088358 -507.58263 0 1380000 -507.58263 -507.58263 0.020425239 0.023200367 0.028393247 0.0096821039 -507.58263 0 1380100 -507.58263 -507.58263 -0.00090004288 -0.0014211673 -0.00042064697 -0.00085831435 -507.58263 0 1380200 -507.58263 -507.58263 -1.2786606e-08 -5.0178152e-08 4.6400421e-08 -3.4582088e-08 -507.58263 0 1380300 -507.58263 -507.58263 -2.8438823e-08 -2.2576525e-08 -3.4455277e-08 -2.8284668e-08 -507.58263 0 1380365 -507.58263 -507.58263 4.5706194e-10 3.675935e-10 -4.0991436e-10 1.4135067e-09 -507.58263 0 Loop time of 1.20674 on 1 procs for 738 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.581109683 -507.582625792 -507.582625792 Force two-norm initial, final = 0.486102 3.86629e-12 Force max component initial, final = 0.395961 1.14538e-12 Final line search alpha, max atom move = 1 1.14538e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 87.97 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 2.61 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.03 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.08823 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380365 -507.65323 -507.65323 -88.464014 390.33461 -59.350193 -596.37646 -507.65323 0 1380400 -507.65517 -507.65517 13.879181 4.8136114 5.1253764 31.698555 -507.65517 0 1380500 -507.65531 -507.65531 -0.53080214 -7.35631 -1.0713303 6.8352339 -507.65531 0 1380591 -507.65532 -507.65532 0.019952691 0.018211951 0.0043237154 0.037322406 -507.65532 0 Loop time of 0.508335 on 1 procs for 226 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 = -507.653233669 -507.655315706 -507.655315706 Force two-norm initial, final = 0.593112 7.41046e-05 Force max component initial, final = 0.47103 2.94796e-05 Final line search alpha, max atom move = 1 2.94796e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42047 | 0.42047 | 0.42047 | 0.0 | 82.71 Neigh | 0.054443 | 0.054443 | 0.054443 | 0.0 | 10.71 Comm | 0.0090659 | 0.0090659 | 0.0090659 | 0.0 | 1.78 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.06 Other | | 0.02402 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380591 -507.73645 -507.73645 -41.491352 504.94297 -53.536889 -575.88014 -507.73645 0 1380600 -507.73767 -507.73767 -136.41104 -89.92083 -208.96702 -110.34529 -507.73767 0 1380700 -507.7382 -507.7382 -4.8453051 -4.8779077 -7.9838581 -1.6741494 -507.7382 0 1380800 -507.7382 -507.7382 2.0706237 0.20209359 0.33028087 5.6794967 -507.7382 0 1380900 -507.7382 -507.7382 2.371448 1.6124243 2.1728411 3.3290787 -507.7382 0 1381000 -507.7382 -507.7382 -0.091645397 0.067327636 -0.12152777 -0.22073606 -507.7382 0 1381100 -507.7382 -507.7382 -0.27653086 -0.10124204 -0.38214167 -0.34620888 -507.7382 0 1381200 -507.7382 -507.7382 -0.0026600533 0.0046613492 -0.0056408887 -0.0070006206 -507.7382 0 1381300 -507.7382 -507.7382 -6.6811697e-06 0.00025889821 0.00010206636 -0.00038100807 -507.7382 0 1381400 -507.7382 -507.7382 -2.4669757e-08 1.4580898e-07 -1.3983476e-07 -7.998349e-08 -507.7382 0 1381500 -507.7382 -507.7382 -1.3232093e-09 -6.4143109e-09 2.8548412e-10 2.1591988e-09 -507.7382 0 1381548 -507.7382 -507.7382 1.4200482e-10 4.49916e-10 -1.8877265e-10 1.6487112e-10 -507.7382 0 Loop time of 1.85882 on 1 procs for 957 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 = -507.736447441 -507.738200786 -507.738200786 Force two-norm initial, final = 0.629419 2.2659e-12 Force max component initial, final = 0.454735 5.36723e-13 Final line search alpha, max atom move = 1 5.36723e-13 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 82.43 Neigh | 0.034434 | 0.034434 | 0.034434 | 0.0 | 1.85 Comm | 0.053072 | 0.053072 | 0.053072 | 0.0 | 2.86 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.06 Other | | 0.2377 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381548 -507.81983 -507.81983 86.451875 676.35546 -16.356489 -400.64334 -507.81983 0 1381600 -507.82058 -507.82058 -36.542126 -4.6516351 -56.544715 -48.430027 -507.82058 0 1381700 -507.82063 -507.82063 -0.089711364 -0.15562282 1.9333993 -2.0469106 -507.82063 0 1381800 -507.82063 -507.82063 0.91175486 1.7210885 2.1462724 -1.1320963 -507.82063 0 1381900 -507.82063 -507.82063 -0.08566236 0.063203162 -0.52978608 0.20959584 -507.82063 0 1382000 -507.82063 -507.82063 -0.0084481046 -0.13859354 0.027301549 0.085947679 -507.82063 0 1382100 -507.82063 -507.82063 -0.0017404299 -0.0047086377 -0.0051161623 0.0046035103 -507.82063 0 1382200 -507.82063 -507.82063 -0.0086074509 -0.0061523904 -0.021416744 0.0017467816 -507.82063 0 1382300 -507.82063 -507.82063 1.9993933e-06 -1.0849917e-05 5.3183439e-06 1.1529753e-05 -507.82063 0 1382400 -507.82063 -507.82063 3.9898494e-08 -1.1236477e-07 2.6783428e-07 -3.5774027e-08 -507.82063 0 1382500 -507.82063 -507.82063 -3.3552799e-09 -2.3399251e-09 -4.7558343e-10 -7.250331e-09 -507.82063 0 1382516 -507.82063 -507.82063 -2.7275034e-09 -8.6026552e-09 3.3160968e-09 -2.8959516e-09 -507.82063 0 Loop time of 1.8091 on 1 procs for 968 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 = -507.819827019 -507.82063121 -507.82063121 Force two-norm initial, final = 0.630605 8.14516e-12 Force max component initial, final = 0.533987 6.78975e-12 Final line search alpha, max atom move = 1 6.78975e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 86.75 Neigh | 0.069495 | 0.069495 | 0.069495 | 0.0 | 3.84 Comm | 0.054169 | 0.054169 | 0.054169 | 0.0 | 2.99 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1148 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382516 -507.89348 -507.89348 140.76679 720.05702 17.2233 -314.97994 -507.89348 0 1382600 -507.894 -507.894 -4.3824047 -1.2012594 -6.4420155 -5.5039391 -507.894 0 1382700 -507.894 -507.894 -1.4858017 -2.3071141 -1.0061185 -1.1441725 -507.894 0 1382800 -507.894 -507.894 -0.76147578 -1.3710965 -1.104237 0.19090619 -507.894 0 1382900 -507.894 -507.894 0.0069639156 0.025318109 -0.016648063 0.012221701 -507.894 0 1383000 -507.894 -507.894 1.0524925e-05 0.00014289608 -5.227587e-05 -5.9045437e-05 -507.894 0 1383100 -507.894 -507.894 1.3228257e-06 9.4867531e-07 6.1729065e-07 2.4025111e-06 -507.894 0 1383200 -507.894 -507.894 -9.7259813e-09 -1.0966765e-08 -4.5087047e-08 2.6875868e-08 -507.894 0 1383244 -507.894 -507.894 -1.9162585e-08 -3.0145987e-08 -6.005082e-09 -2.1336686e-08 -507.894 0 Loop time of 1.25259 on 1 procs for 728 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 = -507.893481166 -507.893998073 -507.893998073 Force two-norm initial, final = 0.626145 3.05206e-11 Force max component initial, final = 0.568472 2.37931e-11 Final line search alpha, max atom move = 1 2.37931e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 86.03 Neigh | 0.020818 | 0.020818 | 0.020818 | 0.0 | 1.66 Comm | 0.03351 | 0.03351 | 0.03351 | 0.0 | 2.68 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.1198 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383244 -507.95445 -507.95445 121.76014 643.54219 28.412687 -306.67445 -507.95445 0 1383300 -507.95495 -507.95495 -16.089709 -4.9062586 -32.899043 -10.463826 -507.95495 0 1383400 -507.95496 -507.95496 -0.96248312 2.1578986 -2.8249082 -2.2204397 -507.95496 0 1383500 -507.95496 -507.95496 1.599631 3.3042824 -0.29755373 1.7921644 -507.95496 0 1383600 -507.95496 -507.95496 0.46028061 5.3773979 -1.8121542 -2.1844018 -507.95496 0 1383700 -507.95496 -507.95496 0.0054688937 0.011262118 -0.0054922143 0.010636778 -507.95496 0 1383800 -507.95496 -507.95496 -0.00024175787 -0.00022699372 -0.00027549419 -0.00022278569 -507.95496 0 1383900 -507.95496 -507.95496 5.1940158e-07 8.1289203e-07 1.4132125e-06 -6.6789981e-07 -507.95496 0 1384000 -507.95496 -507.95496 3.5971651e-09 2.3878416e-09 9.0920684e-09 -6.8841476e-10 -507.95496 0 1384051 -507.95496 -507.95496 -1.5552782e-09 3.4172569e-10 -3.5750181e-09 -1.4325421e-09 -507.95496 0 Loop time of 1.45763 on 1 procs for 807 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 = -507.954447602 -507.954962345 -507.954962345 Force two-norm initial, final = 0.569302 4.27117e-12 Force max component initial, final = 0.508074 2.82268e-12 Final line search alpha, max atom move = 1 2.82268e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 83.37 Neigh | 0.016563 | 0.016563 | 0.016563 | 0.0 | 1.14 Comm | 0.035139 | 0.035139 | 0.035139 | 0.0 | 2.41 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1897 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384051 -508.00187 -508.00187 55.49384 470.03362 11.050631 -314.60273 -508.00187 0 1384100 -508.00238 -508.00238 3.8022324 3.3095662 4.4833936 3.6137372 -508.00238 0 1384200 -508.00239 -508.00239 0.52659168 0.76222095 0.43788007 0.37967401 -508.00239 0 1384300 -508.00239 -508.00239 0.21818652 -0.10323281 0.30519069 0.45260167 -508.00239 0 1384400 -508.00239 -508.00239 0.1703205 0.35267694 0.10352114 0.054763438 -508.00239 0 1384500 -508.00239 -508.00239 4.1642107e-05 -9.497376e-05 -0.00010816417 0.00032806425 -508.00239 0 1384600 -508.00239 -508.00239 1.5863611e-08 -2.5342998e-08 5.828151e-08 1.4652321e-08 -508.00239 0 1384700 -508.00239 -508.00239 1.8887623e-09 1.0535323e-08 2.0388708e-09 -6.9079071e-09 -508.00239 0 1384763 -508.00239 -508.00239 -1.9238569e-09 -1.0371702e-09 -1.2468667e-09 -3.4875338e-09 -508.00239 0 Loop time of 0.981678 on 1 procs for 712 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 = -508.001867515 -508.002391061 -508.002391061 Force two-norm initial, final = 0.454554 3.34784e-12 Force max component initial, final = 0.371091 2.7538e-12 Final line search alpha, max atom move = 1 2.7538e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85247 | 0.85247 | 0.85247 | 0.0 | 86.84 Neigh | 0.010508 | 0.010508 | 0.010508 | 0.0 | 1.07 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.09 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.08 Other | | 0.09726 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384763 -508.03439 -508.03439 2.1225265 250.15212 2.1500934 -245.93464 -508.03439 0 1384800 -508.03468 -508.03468 -8.5496025 -6.7854243 -11.31456 -7.5488232 -508.03468 0 1384900 -508.03469 -508.03469 -0.97271425 -0.33053559 -2.483152 -0.10445516 -508.03469 0 1385000 -508.03469 -508.03469 -0.80654094 -1.1155494 -0.077201847 -1.2268716 -508.03469 0 1385100 -508.03469 -508.03469 -0.1503296 0.10089393 -0.42870073 -0.12318199 -508.03469 0 1385200 -508.03469 -508.03469 0.023229743 0.018336321 0.02060864 0.030744266 -508.03469 0 1385300 -508.03469 -508.03469 9.7727628e-05 0.0020409146 -0.00089506981 -0.0008526619 -508.03469 0 1385400 -508.03469 -508.03469 1.0814768e-05 -0.00029677803 0.00011421079 0.00021501154 -508.03469 0 1385500 -508.03469 -508.03469 2.1784776e-08 -2.9584391e-06 -1.0844611e-05 1.3868404e-05 -508.03469 0 1385600 -508.03469 -508.03469 1.990839e-08 1.8752731e-08 1.6315474e-08 2.4656964e-08 -508.03469 0 1385615 -508.03469 -508.03469 2.7427992e-09 -2.1149934e-08 8.8471209e-09 2.0531211e-08 -508.03469 0 Loop time of 1.79946 on 1 procs for 852 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03439235 -508.034693266 -508.034693266 Force two-norm initial, final = 0.284379 3.02841e-11 Force max component initial, final = 0.197487 1.66945e-11 Final line search alpha, max atom move = 1 1.66945e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 86.26 Neigh | 0.044127 | 0.044127 | 0.044127 | 0.0 | 2.45 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 2.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.1493 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4323 ave 4323 max 4323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385615 -508.04982 -508.04982 6.0691368 56.605285 20.653872 -59.051747 -508.04982 0 1385700 -508.04985 -508.04985 0.015948387 -3.7904336 1.8643966 1.9738821 -508.04985 0 1385800 -508.04986 -508.04986 0.45347694 -1.9716051 -0.23529465 3.5673306 -508.04986 0 1385900 -508.04986 -508.04986 -1.8704672 -3.7177298 -1.1116434 -0.78202856 -508.04986 0 1386000 -508.04986 -508.04986 0.0091095159 -0.0089271162 -0.037288854 0.073544517 -508.04986 0 1386100 -508.04986 -508.04986 -0.015071306 -0.015825782 -0.012340701 -0.017047434 -508.04986 0 1386200 -508.04986 -508.04986 0.00043934251 0.00021883805 -0.0058871875 0.0069863769 -508.04986 0 1386300 -508.04986 -508.04986 6.7916427e-05 7.7439007e-05 7.3521202e-05 5.2789074e-05 -508.04986 0 1386400 -508.04986 -508.04986 6.7952574e-09 -6.9298804e-07 4.1153065e-07 3.0184317e-07 -508.04986 0 1386500 -508.04986 -508.04986 1.5641407e-09 -2.1157111e-09 1.0048506e-08 -3.2403731e-09 -508.04986 0 1386569 -508.04986 -508.04986 -4.4329369e-09 2.1814372e-09 -7.5806003e-09 -7.8996477e-09 -508.04986 0 Loop time of 1.61383 on 1 procs for 954 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 = -508.049821905 -508.049855826 -508.049855826 Force two-norm initial, final = 0.0700508 9.98151e-12 Force max component initial, final = 0.0466173 6.23638e-12 Final line search alpha, max atom move = 1 6.23638e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 88.43 Neigh | 0.0050871 | 0.0050871 | 0.0050871 | 0.0 | 0.32 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 1.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1542 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386569 -508.04652 -508.04652 35.843284 -112.43702 44.526529 175.44034 -508.04652 0 1386600 -508.04667 -508.04667 -8.3910392 2.2876337 -11.225332 -16.235419 -508.04667 0 1386700 -508.04669 -508.04669 -0.46133135 -0.2457634 0.62491869 -1.7631493 -508.04669 0 1386800 -508.04669 -508.04669 0.1981192 0.59229971 -0.50496941 0.5070273 -508.04669 0 1386900 -508.04669 -508.04669 0.19352535 0.21965931 0.54138122 -0.18046448 -508.04669 0 1387000 -508.04669 -508.04669 -0.0030792389 -0.046880548 -0.00010744251 0.037750273 -508.04669 0 1387100 -508.04669 -508.04669 -0.00079144716 -0.0025383134 9.685262e-05 6.7119364e-05 -508.04669 0 1387200 -508.04669 -508.04669 -0.0064438839 0.011677326 0.0041109796 -0.035119958 -508.04669 0 1387300 -508.04669 -508.04669 -0.001992183 -0.0015204462 -0.002839517 -0.0016165858 -508.04669 0 1387400 -508.04669 -508.04669 -4.2038056e-09 -9.8273519e-08 1.9178865e-08 6.6483237e-08 -508.04669 0 1387500 -508.04669 -508.04669 -4.5669289e-10 -1.3737428e-09 -2.3704744e-09 2.3741385e-09 -508.04669 0 1387521 -508.04669 -508.04669 -7.9194348e-10 8.7774784e-10 -4.9833706e-09 1.7297923e-09 -508.04669 0 Loop time of 1.57776 on 1 procs for 952 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 = -508.046523867 -508.046686012 -508.046686012 Force two-norm initial, final = 0.175621 5.96643e-12 Force max component initial, final = 0.138497 3.93405e-12 Final line search alpha, max atom move = 1 3.93405e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 82.36 Neigh | 0.018313 | 0.018313 | 0.018313 | 0.0 | 1.16 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 2.55 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.2185 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387521 -508.02472 -508.02472 27.494921 -301.32321 45.43226 338.37572 -508.02472 0 1387600 -508.02525 -508.02525 1.793005 2.0737939 1.9740257 1.3311954 -508.02525 0 1387700 -508.02525 -508.02525 -1.1708584 -0.19481685 0.15379933 -3.4715576 -508.02525 0 1387800 -508.02525 -508.02525 0.11620906 -0.045548636 0.032403703 0.36177211 -508.02525 0 1387900 -508.02525 -508.02525 0.019328381 0.045891945 0.054091341 -0.041998142 -508.02525 0 1387992 -508.02525 -508.02525 1.2559185e-05 -0.00019867201 -1.6570126e-05 0.00025291969 -508.02525 0 Loop time of 0.730201 on 1 procs for 471 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 = -508.024724678 -508.025250878 -508.025250878 Force two-norm initial, final = 0.371143 2.56118e-07 Force max component initial, final = 0.267136 1.99654e-07 Final line search alpha, max atom move = 1 1.99654e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61942 | 0.61942 | 0.61942 | 0.0 | 84.83 Neigh | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.30 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 1.95 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.07 Other | | 0.07181 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387992 -507.98549 -507.98549 -36.359344 -494.43474 10.174515 375.18219 -507.98549 0 1388000 -507.98596 -507.98596 -5.7911966 12.321808 -1.8280786 -27.867319 -507.98596 0 1388100 -507.98612 -507.98612 20.522255 25.049228 24.308317 12.20922 -507.98612 0 1388200 -507.98613 -507.98613 3.2168286 4.0759912 3.5856384 1.9888563 -507.98613 0 1388300 -507.98613 -507.98613 0.03536143 0.065213794 0.48995117 -0.44908068 -507.98613 0 1388400 -507.98613 -507.98613 0.0026825107 0.0088467395 0.0085101436 -0.009309351 -507.98613 0 1388482 -507.98613 -507.98613 0.0012263624 -0.0028798982 0.017655918 -0.011096933 -507.98613 0 Loop time of 1.09205 on 1 procs for 490 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 = -507.985486263 -507.986129956 -507.986129956 Force two-norm initial, final = 0.500979 1.66522e-05 Force max component initial, final = 0.390364 1.3939e-05 Final line search alpha, max atom move = 1 1.3939e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82283 | 0.82283 | 0.82283 | 0.0 | 75.35 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 11.50 Comm | 0.046702 | 0.046702 | 0.046702 | 0.0 | 4.28 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.020078 | 0.020078 | 0.020078 | 0.0 | 1.84 Other | | 0.07672 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388482 -507.92919 -507.92919 -114.66223 -645.81161 -33.543743 335.36868 -507.92919 0 1388500 -507.92968 -507.92968 -1.1290498 14.295298 11.117587 -28.800035 -507.92968 0 1388600 -507.92973 -507.92973 -0.93523041 -4.1402323 -1.4997443 2.8342854 -507.92973 0 1388700 -507.92973 -507.92973 -0.0013379826 0.0074163975 -0.005166517 -0.0062638282 -507.92973 0 1388800 -507.92973 -507.92973 -9.4926206e-05 -0.0002436616 0.00072661623 -0.00076773325 -507.92973 0 1388900 -507.92973 -507.92973 -4.5215965e-08 -3.1452236e-08 -4.5203837e-08 -5.8991822e-08 -507.92973 0 1388991 -507.92973 -507.92973 3.1704496e-10 -1.8806087e-09 -4.5114729e-09 7.3432166e-09 -507.92973 0 Loop time of 1.24357 on 1 procs for 509 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 = -507.929187844 -507.929729441 -507.929729441 Force two-norm initial, final = 0.583052 9.05646e-12 Force max component initial, final = 0.509893 5.79665e-12 Final line search alpha, max atom move = 1 5.79665e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 87.74 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 1.81 Comm | 0.033263 | 0.033263 | 0.033263 | 0.0 | 2.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.05 Other | | 0.09589 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 42 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 : 1388991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388991 -507.85646 -507.85646 -138.24218 -707.0033 -46.146773 338.42353 -507.85646 0 1389000 -507.85691 -507.85691 30.966944 63.480385 -9.9714224 39.391869 -507.85691 0 1389100 -507.85702 -507.85702 -2.7243418 -4.9659469 -0.29134457 -2.9157339 -507.85702 0 1389200 -507.85702 -507.85702 1.0530966 0.13576867 1.1612066 1.8623144 -507.85702 0 1389300 -507.85702 -507.85702 0.26689838 1.301855 -0.67974664 0.17858673 -507.85702 0 1389400 -507.85702 -507.85702 -0.34436533 -0.1811408 -0.40009826 -0.45185694 -507.85702 0 1389500 -507.85702 -507.85702 0.0011391079 -0.00154699 0.015704619 -0.010740306 -507.85702 0 1389600 -507.85702 -507.85702 5.4327718e-05 4.8336759e-05 -6.7912661e-05 0.00018255905 -507.85702 0 1389700 -507.85702 -507.85702 -3.542495e-08 8.5967963e-06 -7.5601246e-06 -1.1429466e-06 -507.85702 0 1389800 -507.85702 -507.85702 -1.7563108e-07 -3.8997651e-07 -1.3927476e-07 2.3580174e-09 -507.85702 0 1389814 -507.85702 -507.85702 -2.5768921e-08 -2.9700594e-08 -2.0224159e-08 -2.7382011e-08 -507.85702 0 Loop time of 1.84266 on 1 procs for 823 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 = -507.85646167 -507.857024424 -507.857024424 Force two-norm initial, final = 0.627574 4.71268e-11 Force max component initial, final = 0.558192 2.3455e-11 Final line search alpha, max atom move = 1 2.3455e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 85.51 Neigh | 0.058281 | 0.058281 | 0.058281 | 0.0 | 3.16 Comm | 0.04928 | 0.04928 | 0.04928 | 0.0 | 2.67 Output | 0.015882 | 0.015882 | 0.015882 | 0.0 | 0.86 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.1426 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389814 -507.77146 -507.77146 -59.767551 -635.02173 -25.985102 481.70418 -507.77146 0 1389900 -507.77252 -507.77252 -0.60598296 0.32904119 -1.9874302 -0.15955991 -507.77252 0 1390000 -507.77252 -507.77252 1.3011878 2.4271394 0.50238133 0.97404286 -507.77252 0 1390100 -507.77252 -507.77252 -0.44245942 -1.8081909 0.18878256 0.29203008 -507.77252 0 1390200 -507.77252 -507.77252 -0.10036843 -0.33106005 -0.057891823 0.08784658 -507.77252 0 1390273 -507.77252 -507.77252 0.0019626672 0.00286735 0.0014511438 0.0015695078 -507.77252 0 Loop time of 1.07592 on 1 procs for 459 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 = -507.771459452 -507.772520403 -507.772520403 Force two-norm initial, final = 0.64403 2.84774e-06 Force max component initial, final = 0.501342 2.2644e-06 Final line search alpha, max atom move = 1 2.2644e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92197 | 0.92197 | 0.92197 | 0.0 | 85.69 Neigh | 0.036625 | 0.036625 | 0.036625 | 0.0 | 3.40 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 2.55 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.05 Other | | 0.08929 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390273 -507.68428 -507.68428 82.596659 -461.40017 4.7365312 704.45361 -507.68428 0 1390300 -507.68628 -507.68628 -18.721286 -88.689662 24.431517 8.0942878 -507.68628 0 1390400 -507.68642 -507.68642 2.82396 0.99490732 5.4691982 2.0077745 -507.68642 0 1390500 -507.68642 -507.68642 -1.4044474 -0.38950705 -5.0996886 1.2758534 -507.68642 0 1390600 -507.68643 -507.68643 1.7218181 0.087535578 2.9648758 2.113043 -507.68643 0 1390700 -507.68643 -507.68643 0.14574482 0.12616709 0.13716141 0.17390597 -507.68643 0 1390800 -507.68643 -507.68643 3.1421786e-05 0.00026936747 6.9837401e-05 -0.00024493951 -507.68643 0 1390900 -507.68643 -507.68643 3.8386788e-06 1.8601814e-06 4.6536207e-06 5.0022342e-06 -507.68643 0 1391000 -507.68643 -507.68643 8.8378108e-08 -5.4542863e-08 2.7592355e-07 4.3753638e-08 -507.68643 0 1391087 -507.68643 -507.68643 -1.520089e-08 -1.6485346e-08 -1.178644e-08 -1.7330884e-08 -507.68643 0 Loop time of 1.13525 on 1 procs for 814 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 = -507.684275365 -507.686425687 -507.686425687 Force two-norm initial, final = 0.691753 2.27601e-11 Force max component initial, final = 0.556178 1.36815e-11 Final line search alpha, max atom move = 1 1.36815e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9671 | 0.9671 | 0.9671 | 0.0 | 85.19 Neigh | 0.04199 | 0.04199 | 0.04199 | 0.0 | 3.70 Comm | 0.038672 | 0.038672 | 0.038672 | 0.0 | 3.41 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.08 Other | | 0.0864 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391087 -507.6053 -507.6053 117.51002 -371.03487 8.1075854 715.45735 -507.6053 0 1391100 -507.60714 -507.60714 -221.69828 -322.85012 -389.85671 47.611969 -507.60714 0 1391200 -507.60745 -507.60745 6.3728126 28.371852 -1.5987349 -7.6546793 -507.60745 0 1391300 -507.60745 -507.60745 1.101367 -0.63139615 3.6371567 0.29834058 -507.60745 0 1391400 -507.60746 -507.60746 0.078850633 0.050432943 0.0068280769 0.17929088 -507.60746 0 1391500 -507.60746 -507.60746 -0.045653483 -0.03453594 -0.12694175 0.024517243 -507.60746 0 1391600 -507.60746 -507.60746 -0.015934665 -0.025106082 -0.0028783019 -0.019819611 -507.60746 0 1391700 -507.60746 -507.60746 -0.00032894351 -0.00032680417 -0.00033792161 -0.00032210475 -507.60746 0 1391800 -507.60746 -507.60746 7.8816904e-07 -1.2829854e-05 6.815469e-06 8.3788916e-06 -507.60746 0 1391900 -507.60746 -507.60746 8.3307772e-09 -5.8029433e-09 2.9343531e-08 1.4517433e-09 -507.60746 0 1391996 -507.60746 -507.60746 -1.5576894e-08 3.3603765e-09 -2.8030437e-08 -2.206062e-08 -507.60746 0 Loop time of 1.58941 on 1 procs for 909 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 = -507.605299491 -507.607455282 -507.607455282 Force two-norm initial, final = 0.664123 2.85701e-11 Force max component initial, final = 0.564963 2.21376e-11 Final line search alpha, max atom move = 1 2.21376e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 82.46 Neigh | 0.090393 | 0.090393 | 0.090393 | 0.0 | 5.69 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 2.57 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1463 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391996 -507.53739 -507.53739 128.48325 -255.78454 12.32076 628.91353 -507.53739 0 1392000 -507.53847 -507.53847 231.75409 402.55841 109.14886 183.55501 -507.53847 0 1392100 -507.539 -507.539 -21.026714 -22.114586 -16.720937 -24.244618 -507.539 0 1392200 -507.53901 -507.53901 1.5562508 2.0790152 0.22908963 2.3606476 -507.53901 0 1392300 -507.53901 -507.53901 2.5319167 2.7098294 1.6453532 3.2405675 -507.53901 0 1392400 -507.53901 -507.53901 -0.66263707 -0.19376068 -1.2393438 -0.55480675 -507.53901 0 1392500 -507.53901 -507.53901 -0.0075671056 -0.0063938783 -0.018848388 0.0025409491 -507.53901 0 1392600 -507.53901 -507.53901 0.00019783803 0.0004348065 -0.0069273468 0.0070860544 -507.53901 0 1392700 -507.53901 -507.53901 -0.00010463985 -0.0016101594 0.000180603 0.0011156369 -507.53901 0 1392800 -507.53901 -507.53901 2.8288486e-07 2.7719724e-07 3.2625259e-07 2.4520474e-07 -507.53901 0 1392900 -507.53901 -507.53901 -4.8249465e-09 -1.1526759e-08 -1.1517263e-08 8.5691822e-09 -507.53901 0 1392913 -507.53901 -507.53901 -1.9017513e-09 -1.0829123e-08 2.7889081e-09 2.3349609e-09 -507.53901 0 Loop time of 1.36288 on 1 procs for 917 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 = -507.537394884 -507.53901084 -507.53901084 Force two-norm initial, final = 0.560189 9.61e-12 Force max component initial, final = 0.496726 8.55546e-12 Final line search alpha, max atom move = 1 8.55546e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 84.86 Neigh | 0.048437 | 0.048437 | 0.048437 | 0.0 | 3.55 Comm | 0.044004 | 0.044004 | 0.044004 | 0.0 | 3.23 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1127 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392913 -507.48341 -507.48341 148.56549 -97.034871 17.880818 524.85053 -507.48341 0 1393000 -507.48448 -507.48448 -9.4836939 -18.568325 -3.8763434 -6.0064129 -507.48448 0 1393100 -507.48449 -507.48449 -3.1850346 2.5330321 -7.0415558 -5.0465801 -507.48449 0 1393200 -507.48449 -507.48449 -2.1065018 -2.9050417 -2.4427516 -0.97171208 -507.48449 0 1393300 -507.48449 -507.48449 0.71790375 0.8490935 0.84995734 0.45466042 -507.48449 0 1393400 -507.48449 -507.48449 0.22673253 0.0936683 0.34872982 0.23779946 -507.48449 0 1393500 -507.48449 -507.48449 0.0086522911 -0.074686639 -0.089776542 0.19042005 -507.48449 0 1393600 -507.48449 -507.48449 -0.0076733776 -0.0032445323 -0.0091565542 -0.010619046 -507.48449 0 1393700 -507.48449 -507.48449 2.7400701e-07 -4.7530924e-05 -3.2453771e-05 8.0806716e-05 -507.48449 0 1393800 -507.48449 -507.48449 -7.1212383e-09 -1.2214055e-08 -1.0063475e-10 -9.0490253e-09 -507.48449 0 1393900 -507.48449 -507.48449 1.4009839e-08 -1.8532272e-08 3.55928e-08 2.4968989e-08 -507.48449 0 1393973 -507.48449 -507.48449 7.914881e-09 9.6643423e-09 6.3321779e-09 7.7481228e-09 -507.48449 0 Loop time of 2.201 on 1 procs for 1060 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.483414655 -507.484490478 -507.484490478 Force two-norm initial, final = 0.44119 1.24192e-11 Force max component initial, final = 0.414622 7.63633e-12 Final line search alpha, max atom move = 1 7.63633e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 89.42 Neigh | 0.041121 | 0.041121 | 0.041121 | 0.0 | 1.87 Comm | 0.066116 | 0.066116 | 0.066116 | 0.0 | 3.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.1242 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393973 -507.44602 -507.44602 140.49349 21.688963 16.938108 382.8534 -507.44602 0 1394000 -507.4465 -507.4465 1.2571639 67.122182 -64.07818 0.72748903 -507.4465 0 1394100 -507.44656 -507.44656 -0.26903997 -2.4864884 1.8441739 -0.16480542 -507.44656 0 1394200 -507.44656 -507.44656 0.032485795 0.068603185 0.23526888 -0.20641469 -507.44656 0 1394300 -507.44656 -507.44656 0.47087727 0.28648963 0.66717758 0.4589646 -507.44656 0 1394400 -507.44656 -507.44656 -0.0014566818 0.0072330621 -0.020598238 0.0089951301 -507.44656 0 1394500 -507.44656 -507.44656 -2.4414264e-06 7.9675676e-06 -1.9077049e-05 3.7852018e-06 -507.44656 0 1394600 -507.44656 -507.44656 -9.9571951e-09 -4.2685886e-08 -6.1093347e-09 1.8923635e-08 -507.44656 0 1394700 -507.44656 -507.44656 -2.7540521e-09 -1.5390476e-09 -6.3919943e-09 -3.3111444e-10 -507.44656 0 1394728 -507.44656 -507.44656 -6.9534732e-09 -5.3066392e-09 -1.042873e-08 -5.1250504e-09 -507.44656 0 Loop time of 0.995069 on 1 procs for 755 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 = -507.446017421 -507.446557548 -507.446557548 Force two-norm initial, final = 0.315942 1.01984e-11 Force max component initial, final = 0.30251 8.24163e-12 Final line search alpha, max atom move = 1 8.24163e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8598 | 0.8598 | 0.8598 | 0.0 | 86.41 Neigh | 0.018132 | 0.018132 | 0.018132 | 0.0 | 1.82 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 2.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.08888 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394728 -507.42552 -507.42552 81.047866 31.793893 9.7855761 201.56413 -507.42552 0 1394800 -507.42565 -507.42565 2.673709 3.3753765 1.2875838 3.3581668 -507.42565 0 1394900 -507.42565 -507.42565 0.28979789 -0.49754578 1.9961326 -0.62919312 -507.42565 0 1395000 -507.42565 -507.42565 0.76274349 0.83887487 0.3602704 1.0890852 -507.42565 0 1395100 -507.42565 -507.42565 -0.0098323085 0.0056811217 -0.054906708 0.01972866 -507.42565 0 1395200 -507.42565 -507.42565 -0.13448888 -0.17791339 -0.17730741 -0.048245834 -507.42565 0 1395300 -507.42565 -507.42565 -0.007574845 0.002790434 -0.033369491 0.0078545223 -507.42565 0 1395400 -507.42565 -507.42565 -0.005872546 -0.021406523 0.047640056 -0.043851171 -507.42565 0 1395500 -507.42565 -507.42565 -1.9516974e-05 0.00021717054 0.00017239449 -0.00044811596 -507.42565 0 1395600 -507.42565 -507.42565 -1.0586244e-08 -3.1235472e-08 -1.3387491e-08 1.2864232e-08 -507.42565 0 1395669 -507.42565 -507.42565 1.3741132e-08 1.591793e-08 1.3672656e-08 1.1632808e-08 -507.42565 0 Loop time of 1.21469 on 1 procs for 941 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 = -507.425523497 -507.425653371 -507.425653371 Force two-norm initial, final = 0.166346 3.21222e-11 Force max component initial, final = 0.159293 1.25806e-11 Final line search alpha, max atom move = 1 1.25806e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 87.57 Neigh | 0.015275 | 0.015275 | 0.015275 | 0.0 | 1.26 Comm | 0.031233 | 0.031233 | 0.031233 | 0.0 | 2.57 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.09 Other | | 0.1032 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 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 : 1395669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395669 -507.42134 -507.42134 13.099255 23.105511 -0.92960454 17.121858 -507.42134 0 1395700 -507.42136 -507.42136 2.991844 7.1207462 0.038710322 1.8160755 -507.42136 0 1395800 -507.42136 -507.42136 -0.080460536 0.13146702 -0.37009957 -0.0027490635 -507.42136 0 1395900 -507.42136 -507.42136 -0.0057211177 0.012422152 -0.027004022 -0.0025814834 -507.42136 0 1396000 -507.42136 -507.42136 -0.00014840349 0.00045026936 -0.00067883016 -0.00021664966 -507.42136 0 1396100 -507.42136 -507.42136 -1.9176086e-07 2.930575e-06 2.6424377e-06 -6.1482953e-06 -507.42136 0 1396198 -507.42136 -507.42136 1.6548507e-08 3.8093597e-09 3.0167453e-08 1.5668709e-08 -507.42136 0 Loop time of 1.0863 on 1 procs for 529 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.421343041 -507.421362038 -507.421362038 Force two-norm initial, final = 0.0303149 2.75774e-11 Force max component initial, final = 0.0182617 2.38434e-11 Final line search alpha, max atom move = 1 2.38434e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97534 | 0.97534 | 0.97534 | 0.0 | 89.79 Neigh | 0.0058544 | 0.0058544 | 0.0058544 | 0.0 | 0.54 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.64 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.07576 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396198 -507.43476 -507.43476 -58.395835 9.9861256 -15.249135 -169.9245 -507.43476 0 1396200 -507.43476 -507.43476 -42.249708 -87.449027 -73.24505 33.944952 -507.43476 0 1396300 -507.43499 -507.43499 8.5764688 6.536968 -1.0304906 20.222929 -507.43499 0 1396400 -507.43499 -507.43499 0.99854307 3.5427442 -0.44273726 -0.10437773 -507.43499 0 1396500 -507.43499 -507.43499 0.40694365 0.31356209 0.53464018 0.37262867 -507.43499 0 1396600 -507.43499 -507.43499 -1.4467546e-07 9.6091861e-05 -8.8531022e-05 -7.9948656e-06 -507.43499 0 1396700 -507.43499 -507.43499 -6.2108027e-07 -1.246923e-06 -9.8354722e-07 3.6722936e-07 -507.43499 0 1396771 -507.43499 -507.43499 -1.3135548e-09 -4.0858305e-08 -1.1674576e-10 3.7034387e-08 -507.43499 0 Loop time of 0.867461 on 1 procs for 573 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 = -507.43475547 -507.43499142 -507.43499142 Force two-norm initial, final = 0.150033 4.36968e-11 Force max component initial, final = 0.134302 3.22902e-11 Final line search alpha, max atom move = 1 3.22902e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7148 | 0.7148 | 0.7148 | 0.0 | 82.40 Neigh | 0.036107 | 0.036107 | 0.036107 | 0.0 | 4.16 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 2.43 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.08 Other | | 0.09461 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396771 -507.46713 -507.46713 -88.529692 86.37432 -26.963289 -325.00011 -507.46713 0 1396800 -507.46774 -507.46774 28.889341 34.054642 40.355255 12.258126 -507.46774 0 1396900 -507.46781 -507.46781 -1.7565339 -1.7718125 -1.0896226 -2.4081666 -507.46781 0 1397000 -507.46781 -507.46781 -1.4579109 -3.1904772 -2.234201 1.0509454 -507.46781 0 1397100 -507.46781 -507.46781 -1.2545505 -0.22852756 -1.054064 -2.48106 -507.46781 0 1397200 -507.46781 -507.46781 0.067961933 0.16921465 0.48200257 -0.44733142 -507.46781 0 1397300 -507.46781 -507.46781 0.00030505718 0.0031364745 -0.0015008664 -0.00072043657 -507.46781 0 1397400 -507.46781 -507.46781 7.1750358e-08 -6.4815562e-07 2.229762e-07 6.4043049e-07 -507.46781 0 1397500 -507.46781 -507.46781 -1.3394472e-08 -1.3819609e-07 -3.0591668e-08 1.2860434e-07 -507.46781 0 1397600 -507.46781 -507.46781 -5.2974825e-09 -7.7936457e-09 -1.095804e-08 2.8592386e-09 -507.46781 0 1397640 -507.46781 -507.46781 3.3018746e-11 -5.7854865e-10 1.3629384e-10 5.4131105e-10 -507.46781 0 Loop time of 1.37511 on 1 procs for 869 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 = -507.467125767 -507.467807974 -507.467807974 Force two-norm initial, final = 0.287173 1.68176e-12 Force max component initial, final = 0.256842 4.76161e-13 Final line search alpha, max atom move = 1 4.76161e-13 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 89.18 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 1.93 Comm | 0.029439 | 0.029439 | 0.029439 | 0.0 | 2.14 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.09147 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397640 -507.51761 -507.51761 -77.650695 237.42493 -31.132448 -439.24457 -507.51761 0 1397700 -507.51875 -507.51875 2.4100159 -19.058607 -20.224409 46.513064 -507.51875 0 1397800 -507.51881 -507.51881 1.9174249 1.6950967 10.039931 -5.9827529 -507.51881 0 1397900 -507.51881 -507.51881 -0.23060507 0.14693188 0.19997129 -1.0387184 -507.51881 0 1398000 -507.51881 -507.51881 -0.015816319 0.080424243 -0.091648121 -0.036225078 -507.51881 0 1398100 -507.51881 -507.51881 -0.24033009 -0.25114315 -0.1775515 -0.29229563 -507.51881 0 1398200 -507.51881 -507.51881 -0.065739009 -0.1448032 0.011002176 -0.063416003 -507.51881 0 1398300 -507.51881 -507.51881 -0.13322954 -0.21046525 -0.16591763 -0.023305747 -507.51881 0 1398400 -507.51881 -507.51881 5.1074733e-05 0.00045848454 -0.00063651776 0.00033125742 -507.51881 0 1398409 -507.51881 -507.51881 -0.010104189 -0.013850642 -0.011880343 -0.004581581 -507.51881 0 Loop time of 1.55172 on 1 procs for 769 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 = -507.517614221 -507.518813908 -507.518813908 Force two-norm initial, final = 0.419181 1.49125e-05 Force max component initial, final = 0.347068 1.09413e-05 Final line search alpha, max atom move = 1 1.09413e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 86.57 Neigh | 0.08672 | 0.08672 | 0.08672 | 0.0 | 5.59 Comm | 0.024112 | 0.024112 | 0.024112 | 0.0 | 1.55 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.09654 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398409 -507.58386 -507.58386 -61.303883 379.95943 -29.479094 -534.39198 -507.58386 0 1398500 -507.5856 -507.5856 -10.214034 -3.7862925 -25.44611 -1.4096984 -507.5856 0 1398600 -507.58561 -507.58561 0.73870182 1.2436293 -1.2662569 2.2387331 -507.58561 0 1398700 -507.58561 -507.58561 -0.54561402 0.81794929 -2.4836559 0.028864574 -507.58561 0 1398800 -507.58562 -507.58562 0.31909627 0.17901177 0.5503162 0.22796085 -507.58562 0 1398900 -507.58562 -507.58562 -0.0048355092 0.022990535 -0.021703037 -0.015794026 -507.58562 0 1399000 -507.58562 -507.58562 0.012435581 0.010568792 -0.0016679164 0.028405868 -507.58562 0 1399100 -507.58562 -507.58562 -0.019298279 -0.032671738 -0.01072687 -0.01449623 -507.58562 0 1399171 -507.58562 -507.58562 -0.00089043701 -0.00094923514 -0.00097254174 -0.00074953415 -507.58562 0 Loop time of 1.01178 on 1 procs for 762 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 = -507.583864185 -507.585615084 -507.585615084 Force two-norm initial, final = 0.544684 1.22966e-06 Force max component initial, final = 0.422165 7.68191e-07 Final line search alpha, max atom move = 1 7.68191e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86941 | 0.86941 | 0.86941 | 0.0 | 85.93 Neigh | 0.034647 | 0.034647 | 0.034647 | 0.0 | 3.42 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 3.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.08 Other | | 0.07042 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399171 -507.66358 -507.66358 -72.059637 445.38313 -34.481528 -627.08051 -507.66358 0 1399200 -507.66556 -507.66556 42.413067 62.437919 36.987087 27.814196 -507.66556 0 1399300 -507.66582 -507.66582 5.2106053 12.847166 8.013049 -5.2283987 -507.66582 0 1399400 -507.66583 -507.66583 -3.863027 -4.8527728 -10.292863 3.5565547 -507.66583 0 1399500 -507.66583 -507.66583 0.076918858 -0.65361715 -0.013139211 0.89751293 -507.66583 0 1399600 -507.66583 -507.66583 -3.2029682e-05 -0.00013851042 5.543946e-05 -1.3018085e-05 -507.66583 0 1399700 -507.66583 -507.66583 -1.025656e-07 4.4413153e-06 -7.7688131e-06 3.019801e-06 -507.66583 0 1399800 -507.66583 -507.66583 -6.3705273e-09 -4.269847e-09 1.3719622e-08 -2.8561356e-08 -507.66583 0 1399868 -507.66583 -507.66583 -1.1270375e-08 -1.2951139e-08 -9.6927617e-09 -1.1167226e-08 -507.66583 0 Loop time of 0.842125 on 1 procs for 697 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 = -507.663583152 -507.665828672 -507.665828672 Force two-norm initial, final = 0.636634 1.56942e-11 Force max component initial, final = 0.495283 1.02252e-11 Final line search alpha, max atom move = 1 1.02252e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67913 | 0.67913 | 0.67913 | 0.0 | 80.64 Neigh | 0.072261 | 0.072261 | 0.072261 | 0.0 | 8.58 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.08 Other | | 0.06497 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 137 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 : 1399868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399868 -507.75187 -507.75187 7.4753587 581.97357 -15.539525 -544.00797 -507.75187 0 1399900 -507.75322 -507.75322 -76.872639 -110.84305 -91.248955 -28.52591 -507.75322 0 1400000 -507.75336 -507.75336 -3.138752 7.0221592 8.5353001 -24.973715 -507.75336 0 1400100 -507.75336 -507.75336 -0.088075308 0.70198262 0.3328531 -1.2990616 -507.75336 0 1400200 -507.75336 -507.75336 0.00049820982 0.025945303 -0.016593239 -0.0078574347 -507.75336 0 1400300 -507.75336 -507.75336 1.9494758e-06 1.7907439e-06 1.7041134e-06 2.3535702e-06 -507.75336 0 1400400 -507.75336 -507.75336 -1.0899755e-08 -3.8511971e-08 -8.7286863e-09 1.4541392e-08 -507.75336 0 1400420 -507.75336 -507.75336 8.6646906e-09 1.2133603e-08 6.7980495e-09 7.0624194e-09 -507.75336 0 Loop time of 1.10439 on 1 procs for 552 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 = -507.751866051 -507.753364384 -507.753364384 Force two-norm initial, final = 0.648258 1.46357e-11 Force max component initial, final = 0.459553 9.57786e-12 Final line search alpha, max atom move = 1 9.57786e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94821 | 0.94821 | 0.94821 | 0.0 | 85.86 Neigh | 0.048569 | 0.048569 | 0.048569 | 0.0 | 4.40 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 2.62 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.07797 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400420 -507.83657 -507.83657 111.39775 703.44066 21.726868 -390.97427 -507.83657 0 1400500 -507.83729 -507.83729 -1.9098074 -7.4619787 0.84070559 0.89185101 -507.83729 0 1400600 -507.83731 -507.83731 -0.1794964 -1.9960692 1.3976222 0.059957809 -507.83731 0 1400700 -507.83731 -507.83731 -0.00011863987 -0.00040643408 0.0028533156 -0.0028028012 -507.83731 0 1400800 -507.83731 -507.83731 0.0021951419 0.0010118594 0.0017085466 0.0038650196 -507.83731 0 1400900 -507.83731 -507.83731 -1.9777479e-07 -1.8063363e-07 -1.2455289e-07 -2.8813786e-07 -507.83731 0 1400972 -507.83731 -507.83731 -1.2757192e-08 -1.3296084e-08 -9.5116054e-09 -1.5463888e-08 -507.83731 0 Loop time of 1.32672 on 1 procs for 552 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 = -507.836565546 -507.837308401 -507.837308401 Force two-norm initial, final = 0.644211 1.98141e-11 Force max component initial, final = 0.555403 1.2212e-11 Final line search alpha, max atom move = 1 1.2212e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 86.75 Neigh | 0.038471 | 0.038471 | 0.038471 | 0.0 | 2.90 Comm | 0.03395 | 0.03395 | 0.03395 | 0.0 | 2.56 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.1026 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400972 -507.91032 -507.91032 130.8107 687.87616 42.256052 -337.70013 -507.91032 0 1401000 -507.91083 -507.91083 -14.00833 -41.4769 -31.551429 31.003339 -507.91083 0 1401100 -507.91089 -507.91089 7.9260114 -5.6678597 -1.969723 31.415617 -507.91089 0 1401200 -507.9109 -507.9109 5.0941634 5.5522084 5.3409667 4.389315 -507.9109 0 1401300 -507.9109 -507.9109 -2.2318021 -1.8197452 -1.6872144 -3.1884467 -507.9109 0 1401400 -507.9109 -507.9109 -0.37248591 -0.67335679 0.83279141 -1.2768924 -507.9109 0 1401500 -507.9109 -507.9109 -0.019023837 -0.026147252 -0.012258375 -0.018665885 -507.9109 0 1401600 -507.9109 -507.9109 -0.00049215242 0.00015530939 -0.0024155699 0.0007838033 -507.9109 0 1401700 -507.9109 -507.9109 -1.6370694e-05 -1.5245988e-05 -1.8262781e-05 -1.5603312e-05 -507.9109 0 1401800 -507.9109 -507.9109 -2.8098134e-07 -3.6421572e-07 -1.9639116e-07 -2.8233713e-07 -507.9109 0 1401900 -507.9109 -507.9109 5.706302e-09 3.8527189e-09 1.2647511e-08 6.1867631e-10 -507.9109 0 1401902 -507.9109 -507.9109 9.2641308e-10 1.8039808e-10 1.3041597e-09 1.2946814e-09 -507.9109 0 Loop time of 1.76543 on 1 procs for 930 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.910318265 -507.910900152 -507.910900152 Force two-norm initial, final = 0.612513 1.80145e-12 Force max component initial, final = 0.543107 1.02977e-12 Final line search alpha, max atom move = 1 1.02977e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 76.00 Neigh | 0.17611 | 0.17611 | 0.17611 | 0.0 | 9.98 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 3.15 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1907 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 274 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401902 -507.97098 -507.97098 78.595426 553.52063 34.632899 -352.36725 -507.97098 0 1402000 -507.9716 -507.9716 -21.761062 -22.84245 -32.12527 -10.315467 -507.9716 0 1402100 -507.97162 -507.97162 4.8672179 8.7711639 15.144665 -9.3141754 -507.97162 0 1402200 -507.97162 -507.97162 -1.8746141 -2.7214202 -3.0011786 0.098756414 -507.97162 0 1402300 -507.97162 -507.97162 -1.3398172 -0.95646453 -2.0201128 -1.0428741 -507.97162 0 1402400 -507.97162 -507.97162 0.028347621 0.084336076 0.012643502 -0.011936714 -507.97162 0 1402500 -507.97162 -507.97162 -0.0044919598 0.014033757 0.0018296525 -0.029339289 -507.97162 0 1402600 -507.97162 -507.97162 -0.0064820943 -0.0012253242 -0.0071110949 -0.011109864 -507.97162 0 1402700 -507.97162 -507.97162 1.1937451e-08 -1.635189e-07 1.8517236e-07 1.4158886e-08 -507.97162 0 1402800 -507.97162 -507.97162 4.6908136e-08 4.194376e-08 1.1011682e-07 -1.1336167e-08 -507.97162 0 1402889 -507.97162 -507.97162 3.7290916e-09 9.5569391e-09 4.7910793e-09 -3.1607436e-09 -507.97162 0 Loop time of 1.89375 on 1 procs for 987 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 = -507.970981992 -507.971621553 -507.971621553 Force two-norm initial, final = 0.527347 9.20795e-12 Force max component initial, final = 0.437031 7.54368e-12 Final line search alpha, max atom move = 1 7.54368e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 80.23 Neigh | 0.22264 | 0.22264 | 0.22264 | 0.0 | 11.76 Comm | 0.033578 | 0.033578 | 0.033578 | 0.0 | 1.77 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.06 Other | | 0.1169 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 229 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 : 1402889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402889 -508.01752 -508.01752 7.6925225 348.97039 22.588804 -348.48163 -508.01752 0 1402900 -508.018 -508.018 13.459609 10.656044 -37.282572 67.005354 -508.018 0 1403000 -508.0181 -508.0181 3.2030714 -6.7786877 3.4336696 12.954232 -508.0181 0 1403100 -508.01811 -508.01811 3.2347715 3.0587307 1.7775811 4.8680026 -508.01811 0 1403200 -508.01811 -508.01811 1.2255482 1.0765144 1.9858092 0.61432113 -508.01811 0 1403300 -508.01811 -508.01811 -0.012535904 0.016394935 -0.031908842 -0.022093804 -508.01811 0 1403400 -508.01811 -508.01811 -0.0060818428 -0.016181829 -0.021364015 0.019300316 -508.01811 0 1403500 -508.01811 -508.01811 -0.011611942 -0.017557146 0.017617769 -0.034896451 -508.01811 0 1403600 -508.01811 -508.01811 -2.5498827e-05 -1.3716292e-05 -3.0211286e-05 -3.2568904e-05 -508.01811 0 1403700 -508.01811 -508.01811 -1.8763684e-06 -2.2299579e-06 -2.3827995e-06 -1.0163478e-06 -508.01811 0 1403800 -508.01811 -508.01811 4.1410578e-10 -1.4866563e-09 9.2637634e-10 1.8025973e-09 -508.01811 0 1403882 -508.01811 -508.01811 -2.9231464e-09 3.1041812e-09 -2.7816669e-09 -9.0919534e-09 -508.01811 0 Loop time of 1.57753 on 1 procs for 993 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 = -508.017517954 -508.01811077 -508.01811077 Force two-norm initial, final = 0.40034 8.54945e-12 Force max component initial, final = 0.275521 7.17917e-12 Final line search alpha, max atom move = 1 7.17917e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2711 | 1.2711 | 1.2711 | 0.0 | 80.58 Neigh | 0.13442 | 0.13442 | 0.13442 | 0.0 | 8.52 Comm | 0.044114 | 0.044114 | 0.044114 | 0.0 | 2.80 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.07 Other | | 0.1265 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403882 -508.04833 -508.04833 -19.642506 140.31498 34.731793 -233.97429 -508.04833 0 1403900 -508.04853 -508.04853 19.948184 66.790141 -30.877032 23.931444 -508.04853 0 1404000 -508.04858 -508.04858 -10.498578 -16.855746 -9.1020001 -5.5379881 -508.04858 0 1404100 -508.04859 -508.04859 -1.0730822 -0.34473391 -0.48143015 -2.3930825 -508.04859 0 1404200 -508.04859 -508.04859 1.9469137 -0.12760718 0.99255921 4.9757889 -508.04859 0 1404300 -508.04859 -508.04859 -0.2033307 0.19348864 -0.47522902 -0.32825171 -508.04859 0 1404400 -508.04859 -508.04859 -0.0032161695 0.00095207256 -0.017854304 0.0072537231 -508.04859 0 1404500 -508.04859 -508.04859 -0.03679462 -0.018232932 -0.062463855 -0.029687073 -508.04859 0 1404600 -508.04859 -508.04859 0.00016661125 0.00029149984 0.0052141257 -0.0050057918 -508.04859 0 1404700 -508.04859 -508.04859 -3.1688663e-07 4.6459445e-07 -1.7432222e-06 3.2796781e-07 -508.04859 0 1404800 -508.04859 -508.04859 5.7987017e-08 1.0163304e-07 1.325099e-08 5.9077024e-08 -508.04859 0 1404900 -508.04859 -508.04859 1.761166e-10 1.0441308e-09 1.7295397e-10 -6.88735e-10 -508.04859 0 1404913 -508.04859 -508.04859 5.1299848e-10 7.3477824e-10 -1.7785205e-11 8.2200242e-10 -508.04859 0 Loop time of 1.45238 on 1 procs for 1031 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 = -508.048328513 -508.048586795 -508.048586795 Force two-norm initial, final = 0.225439 2.85183e-12 Force max component initial, final = 0.184717 7.61849e-13 Final line search alpha, max atom move = 1 7.61849e-13 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 86.25 Neigh | 0.036594 | 0.036594 | 0.036594 | 0.0 | 2.52 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 2.27 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.08 Other | | 0.1288 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404913 -508.06115 -508.06115 3.5319597 -35.566011 60.962524 -14.800634 -508.06115 0 1405000 -508.06117 -508.06117 -1.9975897 -3.1803297 0.56064864 -3.3730879 -508.06117 0 1405100 -508.06117 -508.06117 -0.54933307 -0.6106728 -0.30510397 -0.73222245 -508.06117 0 1405200 -508.06117 -508.06117 0.0015425726 -0.11675147 0.010038079 0.11134111 -508.06117 0 1405300 -508.06117 -508.06117 0.14875956 0.14336849 0.074178743 0.22873143 -508.06117 0 1405400 -508.06117 -508.06117 0.0011154002 0.0010166073 0.0010991473 0.001230446 -508.06117 0 1405500 -508.06117 -508.06117 6.3173808e-07 -1.2197974e-06 4.1011129e-07 2.7049004e-06 -508.06117 0 1405600 -508.06117 -508.06117 7.0615356e-08 -8.715934e-08 -7.421897e-08 3.7322438e-07 -508.06117 0 1405684 -508.06117 -508.06117 1.4278829e-09 3.2035029e-09 3.5622329e-09 -2.4820873e-09 -508.06117 0 Loop time of 1.02194 on 1 procs for 771 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 = -508.061145628 -508.061167739 -508.061167739 Force two-norm initial, final = 0.0596131 6.06711e-12 Force max component initial, final = 0.0481257 2.81206e-12 Final line search alpha, max atom move = 1 2.81206e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8798 | 0.8798 | 0.8798 | 0.0 | 86.09 Neigh | 0.0040953 | 0.0040953 | 0.0040953 | 0.0 | 0.40 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.1157 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405684 -508.05479 -508.05479 21.475878 -215.09809 73.913654 205.61207 -508.05479 0 1405700 -508.05497 -508.05497 -34.130178 2.1181033 -68.788066 -35.72057 -508.05497 0 1405800 -508.05501 -508.05501 -7.961507 -6.7509471 -6.7884958 -10.345078 -508.05501 0 1405900 -508.05501 -508.05501 0.47232024 0.67842897 2.3615436 -1.6230118 -508.05501 0 1406000 -508.05501 -508.05501 0.078767288 -0.1792506 0.022414469 0.393138 -508.05501 0 1406100 -508.05501 -508.05501 0.0028507159 0.038725113 -0.025570623 -0.0046023424 -508.05501 0 1406200 -508.05501 -508.05501 1.7915711e-06 3.9027039e-06 1.2186023e-06 2.5340721e-07 -508.05501 0 1406300 -508.05501 -508.05501 -5.415555e-07 -5.9161163e-07 -3.5818798e-07 -6.7486689e-07 -508.05501 0 1406346 -508.05501 -508.05501 -2.6598424e-09 -8.3752362e-09 -2.8943205e-09 3.2900296e-09 -508.05501 0 Loop time of 1.47125 on 1 procs for 662 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.054794051 -508.055007476 -508.055007476 Force two-norm initial, final = 0.248825 1.21808e-11 Force max component initial, final = 0.169805 6.61269e-12 Final line search alpha, max atom move = 1 6.61269e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 84.24 Neigh | 0.058934 | 0.058934 | 0.058934 | 0.0 | 4.01 Comm | 0.0207 | 0.0207 | 0.0207 | 0.0 | 1.41 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.1514 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406346 -508.03005 -508.03005 -15.216876 -419.00903 49.320297 324.0381 -508.03005 0 1406400 -508.03053 -508.03053 -4.0631452 -0.95496041 -11.429761 0.19528549 -508.03053 0 1406500 -508.03054 -508.03054 0.4709884 2.1641089 1.2360049 -1.9871486 -508.03054 0 1406600 -508.03054 -508.03054 0.75530749 0.76803811 1.1121252 0.38575916 -508.03054 0 1406700 -508.03054 -508.03054 -0.5406662 -0.67366192 -0.38098571 -0.56735098 -508.03054 0 1406800 -508.03054 -508.03054 -0.0012819221 -0.0012714576 0.00041398759 -0.0029882964 -508.03054 0 1406900 -508.03054 -508.03054 -6.0465077e-07 -2.569198e-07 3.5740962e-06 -5.1311287e-06 -508.03054 0 1407000 -508.03054 -508.03054 -4.7597062e-07 -5.1465292e-08 -1.1675646e-06 -2.0888193e-07 -508.03054 0 1407100 -508.03054 -508.03054 -4.7233637e-09 -2.6742482e-09 -4.3467238e-09 -7.1491191e-09 -508.03054 0 1407141 -508.03054 -508.03054 -1.3692663e-10 7.232775e-09 5.1364354e-09 -1.277999e-08 -508.03054 0 Loop time of 1.69356 on 1 procs for 795 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 = -508.030051194 -508.030540779 -508.030540779 Force two-norm initial, final = 0.429276 1.24464e-11 Force max component initial, final = 0.330793 1.00882e-11 Final line search alpha, max atom move = 1 1.00882e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5163 | 1.5163 | 1.5163 | 0.0 | 89.53 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.90 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 2.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1256 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407141 -507.98795 -507.98795 -86.869989 -589.9262 0.1974883 329.11875 -507.98795 0 1407200 -507.98845 -507.98845 8.3606867 14.53099 6.4867048 4.0643652 -507.98845 0 1407300 -507.98846 -507.98846 6.518113 5.354771 7.1156465 7.0839216 -507.98846 0 1407400 -507.98846 -507.98846 2.8014948 2.9414585 2.6684408 2.794585 -507.98846 0 1407500 -507.98846 -507.98846 0.14541978 -0.074070223 0.040196202 0.47013335 -507.98846 0 1407600 -507.98846 -507.98846 0.0070433549 0.032048687 -0.0059812672 -0.0049373552 -507.98846 0 1407700 -507.98846 -507.98846 -8.1328876e-06 -3.5917708e-05 0.00016754776 -0.00015602872 -507.98846 0 1407800 -507.98846 -507.98846 -9.1139682e-10 6.9836892e-08 7.696418e-08 -1.4953526e-07 -507.98846 0 1407900 -507.98846 -507.98846 9.7873955e-09 8.2168548e-10 1.5127518e-08 1.3412983e-08 -507.98846 0 1407964 -507.98846 -507.98846 -7.5695022e-09 -7.9038888e-09 -7.8302391e-09 -6.9743787e-09 -507.98846 0 Loop time of 1.73478 on 1 procs for 823 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 = -507.987949786 -507.98846236 -507.98846236 Force two-norm initial, final = 0.541158 1.04764e-11 Force max component initial, final = 0.465743 6.24157e-12 Final line search alpha, max atom move = 1 6.24157e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 80.38 Neigh | 0.028643 | 0.028643 | 0.028643 | 0.0 | 1.65 Comm | 0.087781 | 0.087781 | 0.087781 | 0.0 | 5.06 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.2228 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407964 -507.9285 -507.9285 -139.54544 -692.05769 -26.532689 299.95406 -507.9285 0 1408000 -507.92892 -507.92892 2.0248442 28.216397 -31.650584 9.5087195 -507.92892 0 1408100 -507.92894 -507.92894 2.8631225 3.1547761 3.8741144 1.560477 -507.92894 0 1408200 -507.92894 -507.92894 -0.37619493 -1.5306334 0.35590067 0.046147988 -507.92894 0 1408300 -507.92894 -507.92894 -0.25172027 -0.8830303 0.3873152 -0.25944572 -507.92894 0 1408400 -507.92894 -507.92894 -0.0042440992 -0.0047752709 -0.0030685189 -0.0048885077 -507.92894 0 1408500 -507.92894 -507.92894 -0.00048431714 -0.00040005302 -0.00071756004 -0.00033533836 -507.92894 0 1408600 -507.92894 -507.92894 -2.3357961e-07 -6.3889457e-07 -2.7184459e-07 2.1000032e-07 -507.92894 0 1408700 -507.92894 -507.92894 4.2935927e-08 1.864097e-07 -2.0326034e-07 1.4565842e-07 -507.92894 0 1408754 -507.92894 -507.92894 4.96231e-08 2.4081454e-08 8.9241119e-08 3.5546727e-08 -507.92894 0 Loop time of 1.41506 on 1 procs for 790 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.928495782 -507.928943576 -507.928943576 Force two-norm initial, final = 0.601936 7.85471e-11 Force max component initial, final = 0.546369 7.04453e-11 Final line search alpha, max atom move = 1 7.04453e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1502 | 1.1502 | 1.1502 | 0.0 | 81.28 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 2.02 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 4.15 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1766 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408754 -507.99476 -507.99476 -155.4654 -86.414798 159.58267 -539.56409 -507.99476 0 1408800 -507.99568 -507.99568 -16.144269 -53.872027 -24.267413 29.706633 -507.99568 0 1408900 -507.99574 -507.99574 2.5400769 3.4541283 3.3466357 0.81946653 -507.99574 0 1409000 -507.99574 -507.99574 -0.33575505 -0.094000287 -1.1796617 0.26639688 -507.99574 0 1409100 -507.99575 -507.99575 -0.083209866 0.78829516 -0.74949724 -0.28842751 -507.99575 0 1409200 -507.99575 -507.99575 -0.017476565 -0.022278344 -0.012268665 -0.017882685 -507.99575 0 1409300 -507.99575 -507.99575 -1.7858521e-05 -2.268402e-05 -3.9579121e-05 8.6875772e-06 -507.99575 0 1409400 -507.99575 -507.99575 -1.4909428e-07 -7.6957364e-08 -1.0653277e-07 -2.6379272e-07 -507.99575 0 1409500 -507.99575 -507.99575 -2.2850813e-08 -2.9531254e-08 -1.7538193e-08 -2.1482992e-08 -507.99575 0 1409565 -507.99575 -507.99575 -5.6268243e-09 -7.5803815e-09 -4.036939e-09 -5.2631525e-09 -507.99575 0 Loop time of 1.29137 on 1 procs for 811 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994755 -507.995745149 -507.995745149 Force two-norm initial, final = 0.468712 8.11882e-12 Force max component initial, final = 0.425957 5.98362e-12 Final line search alpha, max atom move = 1 5.98362e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 83.40 Neigh | 0.043714 | 0.043714 | 0.043714 | 0.0 | 3.39 Comm | 0.053819 | 0.053819 | 0.053819 | 0.0 | 4.17 Output | 0.012434 | 0.012434 | 0.012434 | 0.0 | 0.96 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.08 Other | | 0.1034 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409565 -507.92791 -507.92791 -125.7258 -686.01255 16.257456 292.5777 -507.92791 0 1409600 -507.9283 -507.9283 20.455991 63.84069 17.304406 -19.777122 -507.9283 0 1409700 -507.92831 -507.92831 -0.74844159 1.0332677 -0.77015307 -2.5084394 -507.92831 0 1409800 -507.92831 -507.92831 -0.025642062 -0.038049588 -0.030856579 -0.0080200195 -507.92831 0 1409900 -507.92831 -507.92831 -0.013013446 -0.041026604 -0.013670697 0.015656963 -507.92831 0 1410000 -507.92831 -507.92831 2.195655e-05 2.199388e-05 1.9451421e-05 2.4424349e-05 -507.92831 0 1410100 -507.92831 -507.92831 1.8832901e-08 1.0796079e-08 2.0431414e-08 2.5271211e-08 -507.92831 0 1410200 -507.92831 -507.92831 2.4307571e-08 2.2595998e-08 6.2042874e-08 -1.171616e-08 -507.92831 0 1410300 -507.92831 -507.92831 -7.3325123e-09 -4.2842358e-09 -1.3310619e-08 -4.4026815e-09 -507.92831 0 1410363 -507.92831 -507.92831 -2.2495502e-09 -8.2539413e-10 -3.9815818e-09 -1.9416748e-09 -507.92831 0 Loop time of 1.05496 on 1 procs for 798 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 = -507.927906371 -507.928312417 -507.928312417 Force two-norm initial, final = 0.594253 3.83471e-12 Force max component initial, final = 0.541498 3.14239e-12 Final line search alpha, max atom move = 1 3.14239e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92176 | 0.92176 | 0.92176 | 0.0 | 87.37 Neigh | 0.013107 | 0.013107 | 0.013107 | 0.0 | 1.24 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 2.60 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Other | | 0.0915 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410363 -507.84639 -507.84639 -27.988309 -572.92675 40.558433 448.40339 -507.84639 0 1410400 -507.8472 -507.8472 2.212094 25.85754 6.4297838 -25.651042 -507.8472 0 1410500 -507.84725 -507.84725 0.29956837 0.38358678 0.1282646 0.38685373 -507.84725 0 1410600 -507.84725 -507.84725 -0.10433052 0.16484207 -0.33073083 -0.1471028 -507.84725 0 1410700 -507.84725 -507.84725 0.0013296289 0.00082360885 0.0011628568 0.0020024211 -507.84725 0 1410800 -507.84725 -507.84725 3.7488752e-08 -1.0690244e-07 2.7022445e-09 2.1666645e-07 -507.84725 0 1410900 -507.84725 -507.84725 -5.7700602e-09 -9.1287791e-09 9.96141e-09 -1.8142812e-08 -507.84725 0 1410944 -507.84725 -507.84725 2.1095157e-09 3.7231554e-09 4.1126641e-09 -1.5072723e-09 -507.84725 0 Loop time of 1.21471 on 1 procs for 581 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 = -507.846391194 -507.847248131 -507.847248131 Force two-norm initial, final = 0.587797 6.71093e-12 Force max component initial, final = 0.452214 3.24598e-12 Final line search alpha, max atom move = 1 3.24598e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 87.80 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 1.91 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 3.75 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.0788 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410944 -507.76163 -507.76163 129.65306 -362.70954 67.610585 684.05815 -507.76163 0 1411000 -507.76346 -507.76346 9.1026739 24.318738 17.220779 -14.231495 -507.76346 0 1411100 -507.76353 -507.76353 -4.7180683 0.73229437 -2.5489811 -12.337518 -507.76353 0 1411200 -507.76354 -507.76354 1.0622198 1.6192558 1.8870679 -0.31966415 -507.76354 0 1411300 -507.76354 -507.76354 -0.16997951 0.35469267 0.2313566 -1.0959878 -507.76354 0 1411400 -507.76354 -507.76354 -0.032014428 -0.040001892 -0.026621013 -0.029420379 -507.76354 0 1411500 -507.76354 -507.76354 0.00096188667 0.0039122151 0.0010935874 -0.0021201425 -507.76354 0 1411600 -507.76354 -507.76354 -0.00017601071 -0.00016113598 -0.0003306487 -3.6247444e-05 -507.76354 0 1411700 -507.76354 -507.76354 -1.7798976e-07 1.7216083e-07 8.5204187e-08 -7.913343e-07 -507.76354 0 1411766 -507.76354 -507.76354 5.6778719e-09 -2.8134912e-08 2.337484e-08 2.1793688e-08 -507.76354 0 Loop time of 1.6445 on 1 procs for 822 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 = -507.761629263 -507.763538292 -507.763538292 Force two-norm initial, final = 0.639382 3.46307e-11 Force max component initial, final = 0.539951 2.22151e-11 Final line search alpha, max atom move = 1 2.22151e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 73.33 Neigh | 0.22804 | 0.22804 | 0.22804 | 0.0 | 13.87 Comm | 0.047035 | 0.047035 | 0.047035 | 0.0 | 2.86 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0089378 | 0.0089378 | 0.0089378 | 0.0 | 0.54 Other | | 0.1543 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 248 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411766 -507.68522 -507.68522 174.6078 -250.43418 68.235001 706.02258 -507.68522 0 1411800 -507.6871 -507.6871 9.2961868 -66.74626 160.96393 -66.329106 -507.6871 0 1411900 -507.6872 -507.6872 -1.6120912 -2.9959464 0.12266637 -1.9629936 -507.6872 0 1412000 -507.6872 -507.6872 0.28885534 0.26346463 0.27523021 0.32787118 -507.6872 0 1412100 -507.6872 -507.6872 -0.15918881 -0.097625753 -0.2042992 -0.17564148 -507.6872 0 1412200 -507.6872 -507.6872 4.3535902e-05 -0.00043023355 0.0001411369 0.00041970435 -507.6872 0 1412300 -507.6872 -507.6872 3.6661691e-07 4.9916866e-06 -6.9702129e-07 -3.1948146e-06 -507.6872 0 1412400 -507.6872 -507.6872 -1.5582474e-07 -9.9131586e-08 -2.854095e-07 -8.293314e-08 -507.6872 0 1412500 -507.6872 -507.6872 1.8106384e-08 1.1608883e-08 4.8741671e-09 3.7836104e-08 -507.6872 0 1412503 -507.6872 -507.6872 -2.5436165e-09 -1.8099835e-09 -3.3789296e-09 -2.4419363e-09 -507.6872 0 Loop time of 1.51953 on 1 procs for 737 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 = -507.6852243 -507.687201729 -507.687201729 Force two-norm initial, final = 0.62077 5.72066e-12 Force max component initial, final = 0.557387 2.66803e-12 Final line search alpha, max atom move = 1 2.66803e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 88.21 Neigh | 0.036636 | 0.036636 | 0.036636 | 0.0 | 2.41 Comm | 0.037744 | 0.037744 | 0.037744 | 0.0 | 2.48 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1038 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412503 -507.62108 -507.62108 183.42131 -133.28036 65.862561 617.68174 -507.62108 0 1412600 -507.62253 -507.62253 12.833702 22.986938 12.714475 2.7996938 -507.62253 0 1412700 -507.62254 -507.62254 -0.005469818 -0.067615892 0.18933765 -0.13813121 -507.62254 0 1412800 -507.62254 -507.62254 0.009701159 -0.03581339 -0.0033318509 0.068248717 -507.62254 0 1412900 -507.62254 -507.62254 -0.0027692317 -0.0038761322 -0.0054876982 0.0010561351 -507.62254 0 1413000 -507.62254 -507.62254 -1.4123899e-05 -0.00046197708 0.00036325602 5.6349359e-05 -507.62254 0 1413100 -507.62254 -507.62254 -9.9226884e-08 -1.2979561e-07 -7.6862216e-08 -9.1022825e-08 -507.62254 0 1413200 -507.62254 -507.62254 -4.238011e-09 4.2736121e-09 1.0412343e-08 -2.7399988e-08 -507.62254 0 1413232 -507.62254 -507.62254 5.8472435e-09 3.1516892e-09 -2.5959784e-10 1.4649639e-08 -507.62254 0 Loop time of 1.30964 on 1 procs for 729 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621079381 -507.622544307 -507.622544307 Force two-norm initial, final = 0.524092 1.19558e-11 Force max component initial, final = 0.487751 1.1568e-11 Final line search alpha, max atom move = 1 1.1568e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 82.35 Neigh | 0.076388 | 0.076388 | 0.076388 | 0.0 | 5.83 Comm | 0.0423 | 0.0423 | 0.0423 | 0.0 | 3.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.07 Other | | 0.1114 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413232 -507.57229 -507.57229 186.58589 -0.67871649 59.207312 501.22908 -507.57229 0 1413300 -507.5732 -507.5732 -0.86716302 -11.908227 3.9000493 5.4066883 -507.5732 0 1413400 -507.57321 -507.57321 -0.71402464 -1.0005123 -0.47325627 -0.66830533 -507.57321 0 1413500 -507.57321 -507.57321 -0.015258909 -0.14169198 -0.093471327 0.18938658 -507.57321 0 1413600 -507.57321 -507.57321 0.426744 0.18204767 1.1642867 -0.066102387 -507.57321 0 1413700 -507.57321 -507.57321 -0.0037996766 -0.0064990872 -0.003597071 -0.0013028716 -507.57321 0 1413800 -507.57321 -507.57321 -5.7084492e-05 -0.00029089807 6.7787507e-05 5.1857089e-05 -507.57321 0 1413900 -507.57321 -507.57321 -3.7613704e-07 -7.5852077e-07 7.5686733e-07 -1.1267577e-06 -507.57321 0 1414000 -507.57321 -507.57321 -4.1089565e-08 -8.4866697e-08 -1.4885235e-07 1.1045036e-07 -507.57321 0 1414100 -507.57321 -507.57321 -8.8638433e-09 -1.0466315e-08 -3.1858169e-09 -1.2939398e-08 -507.57321 0 1414200 -507.57321 -507.57321 8.1838275e-09 3.1930352e-09 1.5530521e-08 5.8279264e-09 -507.57321 0 1414252 -507.57321 -507.57321 -2.9683892e-09 1.7884445e-09 -3.8357443e-09 -6.8578677e-09 -507.57321 0 Loop time of 1.55316 on 1 procs for 1020 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.572291527 -507.573207438 -507.573207438 Force two-norm initial, final = 0.415015 9.39492e-12 Force max component initial, final = 0.395884 5.41671e-12 Final line search alpha, max atom move = 1 5.41671e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 85.57 Neigh | 0.046498 | 0.046498 | 0.046498 | 0.0 | 2.99 Comm | 0.042848 | 0.042848 | 0.042848 | 0.0 | 2.76 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.07 Other | | 0.1334 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414252 -507.5409 -507.5409 139.96595 45.053317 40.534628 334.30991 -507.5409 0 1414300 -507.54126 -507.54126 -6.5296993 -16.211509 21.742128 -25.119717 -507.54126 0 1414400 -507.54127 -507.54127 0.039226337 0.32936915 -0.60135915 0.38966901 -507.54127 0 1414500 -507.54127 -507.54127 -0.14033735 -0.70109583 0.71757076 -0.43748697 -507.54127 0 1414600 -507.54127 -507.54127 -0.0075332771 0.044913986 -0.0036006104 -0.063913207 -507.54127 0 1414700 -507.54127 -507.54127 -0.00091010894 -0.0044686476 -0.0088096056 0.010547926 -507.54127 0 1414800 -507.54127 -507.54127 -1.7585842e-05 -7.3949007e-05 0.00010844676 -8.7255277e-05 -507.54127 0 1414900 -507.54127 -507.54127 -5.0931618e-07 5.0754921e-07 -1.2733257e-07 -1.9081652e-06 -507.54127 0 1415000 -507.54127 -507.54127 1.0522618e-10 2.0389366e-09 3.7575786e-09 -5.4808367e-09 -507.54127 0 1415058 -507.54127 -507.54127 1.7816626e-09 1.5122226e-09 -2.496487e-09 6.329252e-09 -507.54127 0 Loop time of 1.04599 on 1 procs for 806 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 = -507.540901135 -507.541271351 -507.541271351 Force two-norm initial, final = 0.277153 6.3699e-12 Force max component initial, final = 0.264104 5.00027e-12 Final line search alpha, max atom move = 1 5.00027e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92971 | 0.92971 | 0.92971 | 0.0 | 88.88 Neigh | 0.01621 | 0.01621 | 0.01621 | 0.0 | 1.55 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 2.29 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.07512 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415058 -507.52647 -507.52647 50.603492 14.569381 11.121752 126.11934 -507.52647 0 1415100 -507.52652 -507.52652 -14.097077 -5.4862102 -6.9773421 -29.827679 -507.52652 0 1415200 -507.52652 -507.52652 2.8056283 3.3138789 1.7192878 3.3837182 -507.52652 0 1415300 -507.52652 -507.52652 -0.059005883 -0.069190919 -0.030809172 -0.077017559 -507.52652 0 1415400 -507.52652 -507.52652 -1.6807875e-05 2.8859745e-05 -5.7279904e-06 -7.3555381e-05 -507.52652 0 1415500 -507.52652 -507.52652 7.0189608e-08 1.5473988e-07 -2.2906461e-08 7.8735408e-08 -507.52652 0 1415600 -507.52652 -507.52652 1.3985295e-08 2.3745312e-08 1.9268593e-08 -1.0580187e-09 -507.52652 0 1415667 -507.52652 -507.52652 2.356609e-09 -5.3147919e-09 5.9217642e-09 6.4628548e-09 -507.52652 0 Loop time of 0.934281 on 1 procs for 609 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 = -507.5264734 -507.526518949 -507.526518949 Force two-norm initial, final = 0.102802 8.48046e-12 Force max component initial, final = 0.0996497 5.10648e-12 Final line search alpha, max atom move = 1 5.10648e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84361 | 0.84361 | 0.84361 | 0.0 | 90.29 Neigh | 0.0074875 | 0.0074875 | 0.0074875 | 0.0 | 0.80 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 2.08 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.06294 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415667 -507.52911 -507.52911 -43.149966 -16.213109 -23.857418 -89.379371 -507.52911 0 1415700 -507.52921 -507.52921 9.9803628 20.741301 4.6436004 4.5561869 -507.52921 0 1415800 -507.52922 -507.52922 1.3144731 0.22685974 5.5826986 -1.8661392 -507.52922 0 1415900 -507.52922 -507.52922 -0.0080234055 -0.011716128 -0.0097058009 -0.0026482875 -507.52922 0 1416000 -507.52922 -507.52922 -0.00040910643 -0.00067643236 -6.7160401e-06 -0.00054417088 -507.52922 0 1416100 -507.52922 -507.52922 5.956595e-09 -4.767982e-10 7.086116e-09 1.1260467e-08 -507.52922 0 1416199 -507.52922 -507.52922 -2.8855742e-10 1.7340397e-09 5.8269725e-10 -3.1824092e-09 -507.52922 0 Loop time of 0.786775 on 1 procs for 532 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 = -507.529111301 -507.529215529 -507.529215529 Force two-norm initial, final = 0.086542 4.34417e-12 Force max component initial, final = 0.0706244 2.51456e-12 Final line search alpha, max atom move = 1 2.51456e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67584 | 0.67584 | 0.67584 | 0.0 | 85.90 Neigh | 0.014693 | 0.014693 | 0.014693 | 0.0 | 1.87 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.21 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.07809 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416199 -507.55033 -507.55033 -117.37722 -8.8208309 -57.979948 -285.33087 -507.55033 0 1416200 -507.55034 -507.55034 66.471676 98.112435 79.566188 21.736407 -507.55034 0 1416300 -507.55084 -507.55084 -5.6197518 2.6883106 -8.9455288 -10.602037 -507.55084 0 1416400 -507.55084 -507.55084 0.53958035 4.663767 -3.5052961 0.46027018 -507.55084 0 1416500 -507.55084 -507.55084 0.49661837 1.546185 -1.0802215 1.0238916 -507.55084 0 1416600 -507.55084 -507.55084 0.0027989899 0.004313367 0.0085831854 -0.0044995827 -507.55084 0 1416700 -507.55084 -507.55084 0.00012367445 -0.0002046884 0.00019004605 0.00038566571 -507.55084 0 1416745 -507.55084 -507.55084 -1.9813766e-05 -7.3056777e-05 -3.6936782e-05 5.0552262e-05 -507.55084 0 Loop time of 0.635246 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.550326469 -507.550842324 -507.550842324 Force two-norm initial, final = 0.247953 2.15037e-07 Force max component initial, final = 0.225444 5.80481e-08 Final line search alpha, max atom move = 1 5.80481e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5375 | 0.5375 | 0.5375 | 0.0 | 84.61 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 3.80 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 2.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.05476 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416745 -507.59024 -507.59024 -133.41689 108.84325 -81.877587 -427.21634 -507.59024 0 1416800 -507.59124 -507.59124 -19.495228 -30.347134 18.710847 -46.849398 -507.59124 0 1416900 -507.5913 -507.5913 -0.22948733 -0.84401816 -1.0297797 1.1853359 -507.5913 0 1417000 -507.5913 -507.5913 0.49083695 -0.92718479 0.64863864 1.751057 -507.5913 0 1417100 -507.5913 -507.5913 0.033589763 0.14417448 -0.11954294 0.076137754 -507.5913 0 1417200 -507.5913 -507.5913 0.0056442834 -0.082784298 0.044638374 0.055078774 -507.5913 0 1417300 -507.5913 -507.5913 0.00030385526 0.00033010571 0.00047443225 0.00010702784 -507.5913 0 1417400 -507.5913 -507.5913 9.836934e-06 2.5727126e-06 2.3168029e-05 3.7700608e-06 -507.5913 0 1417500 -507.5913 -507.5913 4.7957474e-08 3.3954344e-08 1.5865395e-07 -4.8735876e-08 -507.5913 0 1417559 -507.5913 -507.5913 1.5186231e-09 6.8495934e-09 2.7366489e-09 -5.0303729e-09 -507.5913 0 Loop time of 1.30796 on 1 procs for 814 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 = -507.590238538 -507.591303515 -507.591303515 Force two-norm initial, final = 0.37733 9.4025e-12 Force max component initial, final = 0.337495 5.40982e-12 Final line search alpha, max atom move = 1 5.40982e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 83.45 Neigh | 0.075552 | 0.075552 | 0.075552 | 0.0 | 5.78 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 2.37 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.1087 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 78 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 : 1417559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417559 -507.64693 -507.64693 -123.2906 254.65577 -94.780471 -529.74708 -507.64693 0 1417600 -507.64845 -507.64845 -17.830727 -11.380889 -60.247588 18.136297 -507.64845 0 1417700 -507.64856 -507.64856 -0.86202537 -3.0967056 2.9237661 -2.4131366 -507.64856 0 1417800 -507.64856 -507.64856 0.78985514 -0.81119915 3.6266467 -0.4458821 -507.64856 0 1417900 -507.64856 -507.64856 -0.035383038 -0.11943845 0.030817058 -0.017527718 -507.64856 0 1418000 -507.64856 -507.64856 -1.224981e-05 0.00010501086 -0.00016640703 2.4646744e-05 -507.64856 0 1418100 -507.64856 -507.64856 -2.019246e-07 -2.7914314e-07 -1.7489293e-07 -1.5173772e-07 -507.64856 0 1418200 -507.64856 -507.64856 -8.1590556e-09 -2.0106373e-08 -2.4710932e-10 -4.1236847e-09 -507.64856 0 1418266 -507.64856 -507.64856 -3.3632515e-11 3.0308374e-10 -5.5862467e-10 1.5464338e-10 -507.64856 0 Loop time of 1.02239 on 1 procs for 707 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.646933058 -507.648558975 -507.648558975 Force two-norm initial, final = 0.49652 1.45767e-12 Force max component initial, final = 0.418403 4.86483e-13 Final line search alpha, max atom move = 1 4.86483e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85863 | 0.85863 | 0.85863 | 0.0 | 83.98 Neigh | 0.049575 | 0.049575 | 0.049575 | 0.0 | 4.85 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 2.69 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.09 Other | | 0.0856 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418266 -507.71788 -507.71788 -120.76063 348.90521 -107.78295 -603.40416 -507.71788 0 1418300 -507.71974 -507.71974 25.822899 -81.358727 39.98917 118.83825 -507.71974 0 1418400 -507.7199 -507.7199 48.601277 68.694857 26.288922 50.820052 -507.7199 0 1418500 -507.71991 -507.71991 0.023978865 -0.33162971 0.055577064 0.34798924 -507.71991 0 1418600 -507.71991 -507.71991 0.0201869 0.020029149 0.023598906 0.016932644 -507.71991 0 1418700 -507.71991 -507.71991 -4.9567114e-05 -3.3150905e-05 -2.5805735e-05 -8.9744702e-05 -507.71991 0 1418800 -507.71991 -507.71991 -2.3275886e-08 -2.2481432e-08 -3.1918444e-08 -1.5427783e-08 -507.71991 0 1418853 -507.71991 -507.71991 -4.8265351e-10 -1.620763e-09 -8.4170816e-10 1.0145106e-09 -507.71991 0 Loop time of 1.27568 on 1 procs for 587 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.717883854 -507.719908417 -507.719908417 Force two-norm initial, final = 0.585034 2.83883e-12 Force max component initial, final = 0.476468 1.27934e-12 Final line search alpha, max atom move = 1 1.27934e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 84.68 Neigh | 0.053331 | 0.053331 | 0.053331 | 0.0 | 4.18 Comm | 0.055955 | 0.055955 | 0.055955 | 0.0 | 4.39 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.0852 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418853 -507.79689 -507.79689 -8.2606173 541.59382 -92.94159 -473.43408 -507.79689 0 1418900 -507.79803 -507.79803 1.9840615 -1.7116959 17.212509 -9.5486289 -507.79803 0 1419000 -507.79807 -507.79807 -1.3638992 -0.83391269 -0.79479823 -2.4629866 -507.79807 0 1419100 -507.79808 -507.79808 4.2803281 4.9547694 3.0936706 4.7925444 -507.79808 0 1419200 -507.79808 -507.79808 -0.35554694 -1.4566652 -0.38200242 0.77202675 -507.79808 0 1419300 -507.79808 -507.79808 0.38024655 0.20361377 0.53563514 0.40149075 -507.79808 0 1419400 -507.79808 -507.79808 -0.0032047047 -0.00018278909 -0.0021650875 -0.0072662377 -507.79808 0 1419500 -507.79808 -507.79808 -7.3325536e-05 -9.088748e-05 -9.859573e-05 -3.0493398e-05 -507.79808 0 1419600 -507.79808 -507.79808 -1.0192336e-06 -1.0354951e-05 -4.0196703e-06 1.1316921e-05 -507.79808 0 1419700 -507.79808 -507.79808 -9.5183946e-09 3.2738496e-08 -1.6012071e-08 -4.5281609e-08 -507.79808 0 1419738 -507.79808 -507.79808 -2.4195453e-08 -1.1315652e-08 -2.477482e-08 -3.6495888e-08 -507.79808 0 Loop time of 1.44074 on 1 procs for 885 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.796894793 -507.798075697 -507.798075697 Force two-norm initial, final = 0.589341 3.68003e-11 Force max component initial, final = 0.42756 2.88152e-11 Final line search alpha, max atom move = 1 2.88152e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 83.13 Neigh | 0.059635 | 0.059635 | 0.059635 | 0.0 | 4.14 Comm | 0.027116 | 0.027116 | 0.027116 | 0.0 | 1.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.07 Other | | 0.1551 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419738 -507.87085 -507.87085 112.08505 700.6953 -54.666533 -309.77361 -507.87085 0 1419800 -507.87136 -507.87136 -0.31913518 8.5578039 -8.6295848 -0.88562464 -507.87136 0 1419900 -507.87137 -507.87137 0.89340473 -2.7866992 5.1916862 0.27522725 -507.87137 0 1420000 -507.87137 -507.87137 0.020872702 0.16195476 -0.051662995 -0.047673664 -507.87137 0 1420100 -507.87137 -507.87137 -8.3481561e-05 -0.00072596317 -0.003098887 0.0035744055 -507.87137 0 1420200 -507.87137 -507.87137 -3.2269552e-05 -3.1605787e-05 -2.9687713e-05 -3.5515156e-05 -507.87137 0 1420300 -507.87137 -507.87137 -1.5858785e-07 -1.3597473e-07 -2.616635e-07 -7.812533e-08 -507.87137 0 1420376 -507.87137 -507.87137 -2.6341236e-09 -3.8806221e-09 -1.4184742e-09 -2.6032746e-09 -507.87137 0 Loop time of 0.893073 on 1 procs for 638 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 = -507.870851984 -507.871368296 -507.871368296 Force two-norm initial, final = 0.612201 5.90622e-12 Force max component initial, final = 0.553104 3.06233e-12 Final line search alpha, max atom move = 1 3.06233e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73504 | 0.73504 | 0.73504 | 0.0 | 82.30 Neigh | 0.017684 | 0.017684 | 0.017684 | 0.0 | 1.98 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 2.20 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.08 Other | | 0.1199 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420376 -507.93278 -507.93278 146.7327 720.50592 -20.886403 -259.42142 -507.93278 0 1420400 -507.93312 -507.93312 -52.539453 -28.122714 -88.855698 -40.639946 -507.93312 0 1420500 -507.93317 -507.93317 5.9864001 7.2965759 4.3140314 6.3485929 -507.93317 0 1420600 -507.93317 -507.93317 0.56610364 1.1743114 0.82811002 -0.30411051 -507.93317 0 1420700 -507.93317 -507.93317 -0.04631952 -0.036162896 -0.028798633 -0.073997031 -507.93317 0 1420800 -507.93317 -507.93317 -1.3816305e-06 3.8614545e-06 2.2844827e-05 -3.0851173e-05 -507.93317 0 1420900 -507.93317 -507.93317 2.6936081e-07 3.4761519e-06 -2.1475036e-06 -5.2056587e-07 -507.93317 0 1421000 -507.93317 -507.93317 1.3907418e-08 -1.3429403e-08 4.1305892e-08 1.3845765e-08 -507.93317 0 1421077 -507.93317 -507.93317 -1.4518196e-09 -2.2843756e-09 -3.3277235e-10 -1.7383109e-09 -507.93317 0 Loop time of 1.62143 on 1 procs for 701 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.932780482 -507.93316931 -507.93316931 Force two-norm initial, final = 0.608543 3.27861e-12 Force max component initial, final = 0.568743 1.80272e-12 Final line search alpha, max atom move = 1 1.80272e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4141 | 1.4141 | 1.4141 | 0.0 | 87.21 Neigh | 0.058494 | 0.058494 | 0.058494 | 0.0 | 3.61 Comm | 0.03523 | 0.03523 | 0.03523 | 0.0 | 2.17 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.1127 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421077 -507.98129 -507.98129 128.56399 644.47832 -7.185932 -251.60043 -507.98129 0 1421100 -507.98162 -507.98162 13.457027 -14.334981 18.229359 36.476704 -507.98162 0 1421200 -507.98167 -507.98167 2.9298431 7.0522381 -0.59432523 2.3316163 -507.98167 0 1421300 -507.98168 -507.98168 -1.1697426 0.44174666 0.0018815333 -3.952856 -507.98168 0 1421400 -507.98168 -507.98168 0.85791937 0.79979787 1.5593972 0.21456302 -507.98168 0 1421500 -507.98168 -507.98168 0.25150125 0.51201313 -0.20299075 0.44548136 -507.98168 0 1421600 -507.98168 -507.98168 0.0029986058 0.0028240758 0.0042732884 0.0018984531 -507.98168 0 1421700 -507.98168 -507.98168 1.4849988e-05 1.4148712e-05 1.2929963e-05 1.7471288e-05 -507.98168 0 1421800 -507.98168 -507.98168 2.3563482e-07 2.1835355e-09 9.6808691e-07 -2.6336598e-07 -507.98168 0 1421900 -507.98168 -507.98168 1.347206e-09 7.3846154e-09 1.5921014e-08 -1.9264011e-08 -507.98168 0 1422000 -507.98168 -507.98168 4.6548762e-10 6.6856384e-09 -8.2478404e-09 2.9586649e-09 -507.98168 0 1422008 -507.98168 -507.98168 3.456515e-09 1.5053574e-09 -4.8486179e-10 9.3490494e-09 -507.98168 0 Loop time of 1.37724 on 1 procs for 931 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 = -507.981288169 -507.981675401 -507.981675401 Force two-norm initial, final = 0.550482 7.55331e-12 Force max component initial, final = 0.508744 7.38136e-12 Final line search alpha, max atom move = 1 7.38136e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 84.19 Neigh | 0.042532 | 0.042532 | 0.042532 | 0.0 | 3.09 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 1.91 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.1478 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422008 -508.01613 -508.01613 83.523374 490.86475 -16.223135 -224.07149 -508.01613 0 1422100 -508.01643 -508.01643 -1.4803201 -1.9714755 -1.5817495 -0.88773539 -508.01643 0 1422200 -508.01643 -508.01643 0.053505192 1.1096603 -1.0607224 0.11157768 -508.01643 0 1422300 -508.01643 -508.01643 0.018168956 0.25601293 -0.1326929 -0.06881316 -508.01643 0 1422400 -508.01643 -508.01643 0.0069470492 0.014247451 0.0024178184 0.0041758777 -508.01643 0 1422500 -508.01643 -508.01643 0.0019906585 0.0020143956 0.0027017832 0.0012557968 -508.01643 0 1422552 -508.01643 -508.01643 2.1535332e-06 1.4940329e-06 3.0162331e-06 1.9503336e-06 -508.01643 0 Loop time of 0.907889 on 1 procs for 544 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.016131331 -508.016434853 -508.016434853 Force two-norm initial, final = 0.430573 9.46468e-09 Force max component initial, final = 0.387488 2.38118e-09 Final line search alpha, max atom move = 1 2.38118e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81518 | 0.81518 | 0.81518 | 0.0 | 89.79 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 1.40 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 1.75 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.06 Other | | 0.06341 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 29 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 : 1422552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422552 -508.03578 -508.03578 38.771815 268.95509 -33.879784 -118.75986 -508.03578 0 1422600 -508.03586 -508.03586 -2.7540336 -4.3972881 -5.6681333 1.8033207 -508.03586 0 1422700 -508.03586 -508.03586 -0.64712717 -0.30757816 2.849252 -4.4830553 -508.03586 0 1422800 -508.03586 -508.03586 1.4955557 0.9477155 1.524219 2.0147327 -508.03586 0 1422900 -508.03586 -508.03586 -0.27910545 -0.47352445 0.38909294 -0.75288485 -508.03586 0 1423000 -508.03586 -508.03586 0.0010352447 -0.014065821 -0.00072750865 0.017899064 -508.03586 0 1423100 -508.03586 -508.03586 8.4042643e-06 7.2472752e-05 2.004142e-05 -6.7301379e-05 -508.03586 0 1423200 -508.03586 -508.03586 5.5314314e-07 2.1246031e-07 4.5748328e-07 9.8948584e-07 -508.03586 0 1423300 -508.03586 -508.03586 5.3907607e-08 1.7562942e-07 3.8730568e-08 -5.2637168e-08 -508.03586 0 1423334 -508.03586 -508.03586 -1.494446e-08 -1.7247902e-08 -1.084243e-08 -1.6743049e-08 -508.03586 0 Loop time of 1.0549 on 1 procs for 782 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035775135 -508.035864385 -508.035864385 Force two-norm initial, final = 0.235919 2.42984e-11 Force max component initial, final = 0.212312 1.36137e-11 Final line search alpha, max atom move = 1 1.36137e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93868 | 0.93868 | 0.93868 | 0.0 | 88.98 Neigh | 0.0095358 | 0.0095358 | 0.0095358 | 0.0 | 0.90 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 2.07 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.08 Other | | 0.08389 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1423334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423334 -508.03796 -508.03796 40.084998 64.654981 -27.566916 83.166928 -508.03796 0 1423400 -508.03801 -508.03801 -4.5057161 -1.2248314 -11.585723 -0.70659386 -508.03801 0 1423500 -508.03801 -508.03801 3.3486756 1.3831373 3.6337121 5.0291775 -508.03801 0 1423600 -508.03801 -508.03801 -1.9546423 -3.9113161 -2.1462312 0.19362035 -508.03801 0 1423700 -508.03801 -508.03801 -0.085630091 -0.1972855 -0.12842827 0.068823495 -508.03801 0 1423800 -508.03801 -508.03801 0.00022730754 0.0065089519 -0.0066925021 0.00086547287 -508.03801 0 1423900 -508.03801 -508.03801 0.00022344173 0.0001817234 0.00028746485 0.00020113694 -508.03801 0 1424000 -508.03801 -508.03801 7.281496e-07 6.5476332e-07 7.7275558e-07 7.5692991e-07 -508.03801 0 1424100 -508.03801 -508.03801 -7.5317929e-09 -2.8427863e-09 -1.1286344e-08 -8.4662487e-09 -508.03801 0 1424175 -508.03801 -508.03801 -4.4116227e-09 -4.2662952e-09 -5.3852981e-09 -3.5832748e-09 -508.03801 0 Loop time of 1.8168 on 1 procs for 841 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 = -508.037956356 -508.038014211 -508.038014211 Force two-norm initial, final = 0.0911204 6.42271e-12 Force max component initial, final = 0.0656514 4.25135e-12 Final line search alpha, max atom move = 1 4.25135e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 83.19 Neigh | 0.0052102 | 0.0052102 | 0.0052102 | 0.0 | 0.29 Comm | 0.055335 | 0.055335 | 0.055335 | 0.0 | 3.05 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.05 Other | | 0.2437 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424175 -508.02186 -508.02186 62.697358 -106.95716 -8.6895063 303.73874 -508.02186 0 1424200 -508.02226 -508.02226 -1.9540554 15.504868 -6.9092757 -14.457759 -508.02226 0 1424300 -508.02231 -508.02231 1.6007134 1.0016513 2.4441321 1.3563567 -508.02231 0 1424400 -508.02231 -508.02231 -1.8301402 -1.1591095 -2.6232291 -1.7080822 -508.02231 0 1424500 -508.02231 -508.02231 0.22806156 0.37778182 0.13647374 0.16992913 -508.02231 0 1424600 -508.02231 -508.02231 -0.00016934571 -0.00045081194 0.00082341017 -0.00088063536 -508.02231 0 1424700 -508.02231 -508.02231 -0.0010256465 -0.0016252481 -0.001022913 -0.00042877826 -508.02231 0 1424800 -508.02231 -508.02231 2.2668226e-06 2.7108481e-06 -1.8545358e-06 5.9441555e-06 -508.02231 0 1424900 -508.02231 -508.02231 -7.2586369e-08 2.665074e-08 -1.6140266e-07 -8.3007187e-08 -508.02231 0 1425000 -508.02231 -508.02231 6.5653861e-10 4.5860995e-08 -1.8181202e-08 -2.5710177e-08 -508.02231 0 1425031 -508.02231 -508.02231 2.1760928e-08 1.9894755e-08 2.1104951e-08 2.4283077e-08 -508.02231 0 Loop time of 1.57257 on 1 procs for 856 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 = -508.021863981 -508.022312396 -508.022312396 Force two-norm initial, final = 0.267993 3.02299e-11 Force max component initial, final = 0.239778 1.91687e-11 Final line search alpha, max atom move = 1 1.91687e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 85.75 Neigh | 0.026661 | 0.026661 | 0.026661 | 0.0 | 1.70 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 1.67 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.06 Other | | 0.1699 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425031 -507.98827 -507.98827 46.505574 -288.78645 -3.8022781 432.10545 -507.98827 0 1425100 -507.98911 -507.98911 1.5163249 9.2561424 0.37076589 -5.0779334 -507.98911 0 1425200 -507.98912 -507.98912 -0.57267227 0.7723062 -2.0667848 -0.42353822 -507.98912 0 1425300 -507.98912 -507.98912 -0.0036055162 0.0063954896 -0.020016069 0.0028040306 -507.98912 0 1425400 -507.98912 -507.98912 -0.00024336563 -0.00060949295 -0.00056367143 0.0004430675 -507.98912 0 1425500 -507.98912 -507.98912 1.9546612e-07 -8.910152e-07 -7.9214391e-07 2.2695575e-06 -507.98912 0 1425600 -507.98912 -507.98912 -5.3359511e-09 -1.0810978e-08 -7.0760747e-09 1.8791988e-09 -507.98912 0 1425653 -507.98912 -507.98912 -2.1886521e-09 -2.8604099e-09 -3.6788159e-09 -2.6730477e-11 -507.98912 0 Loop time of 0.949719 on 1 procs for 622 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 = -507.988272846 -507.989120257 -507.989120257 Force two-norm initial, final = 0.427101 4.23108e-12 Force max component initial, final = 0.341144 2.90453e-12 Final line search alpha, max atom move = 1 2.90453e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82954 | 0.82954 | 0.82954 | 0.0 | 87.35 Neigh | 0.023661 | 0.023661 | 0.023661 | 0.0 | 2.49 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.41 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.07269 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425653 -507.93782 -507.93782 -18.997092 -471.62288 -22.472592 437.1042 -507.93782 0 1425700 -507.93865 -507.93865 19.272409 42.405478 -21.457307 36.869055 -507.93865 0 1425800 -507.93867 -507.93867 1.246624 2.1766733 4.5242427 -2.9610441 -507.93867 0 1425900 -507.93868 -507.93868 0.028998135 -0.57486242 2.9785269 -2.3166701 -507.93868 0 1426000 -507.93868 -507.93868 -0.1778887 -0.12881189 1.0700099 -1.4748641 -507.93868 0 1426100 -507.93868 -507.93868 -0.00074056682 0.010512196 -0.0075209811 -0.0052129155 -507.93868 0 1426200 -507.93868 -507.93868 0.00022473272 0.00020395245 0.00026902504 0.00020122068 -507.93868 0 1426300 -507.93868 -507.93868 -1.4685092e-07 1.0235408e-06 -8.6441557e-07 -5.9967803e-07 -507.93868 0 1426345 -507.93868 -507.93868 4.2947394e-08 -2.0731849e-07 1.5970229e-07 1.7645838e-07 -507.93868 0 Loop time of 0.952517 on 1 procs for 692 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 = -507.937816649 -507.938677077 -507.938677077 Force two-norm initial, final = 0.522543 2.51579e-10 Force max component initial, final = 0.372378 1.63735e-10 Final line search alpha, max atom move = 1 1.63735e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78742 | 0.78742 | 0.78742 | 0.0 | 82.67 Neigh | 0.048451 | 0.048451 | 0.048451 | 0.0 | 5.09 Comm | 0.025416 | 0.025416 | 0.025416 | 0.0 | 2.67 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.0902 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4330 ave 4330 max 4330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 84 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 : 1426345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426345 -507.87066 -507.87066 -97.562861 -626.04143 -56.33556 389.68841 -507.87066 0 1426400 -507.87137 -507.87137 29.416221 30.220353 39.020042 19.008269 -507.87137 0 1426500 -507.87138 -507.87138 -1.8826011 -1.9519568 -0.600214 -3.0956324 -507.87138 0 1426600 -507.87138 -507.87138 -0.0072602846 -0.0064444078 -0.0026196801 -0.012716766 -507.87138 0 1426700 -507.87138 -507.87138 -0.00016862665 -0.00014960623 -0.00019235775 -0.00016391598 -507.87138 0 1426800 -507.87138 -507.87138 1.2553216e-08 4.9312826e-07 -2.8145701e-07 -1.7401161e-07 -507.87138 0 1426900 -507.87138 -507.87138 3.032837e-08 -1.0257818e-10 5.2293208e-08 3.879448e-08 -507.87138 0 1426908 -507.87138 -507.87138 1.1899078e-08 5.33345e-09 2.2380583e-08 7.9832002e-09 -507.87138 0 Loop time of 0.748051 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870659696 -507.871376025 -507.871376025 Force two-norm initial, final = 0.594718 2.06102e-11 Force max component initial, final = 0.494326 1.76705e-11 Final line search alpha, max atom move = 1 1.76705e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64474 | 0.64474 | 0.64474 | 0.0 | 86.19 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 1.87 Comm | 0.020496 | 0.020496 | 0.020496 | 0.0 | 2.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06795 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426908 -507.78866 -507.78866 -115.18782 -689.77983 -73.767619 417.98399 -507.78866 0 1427000 -507.78949 -507.78949 2.7707666 5.6989396 -3.0578425 5.6712027 -507.78949 0 1427100 -507.7895 -507.7895 0.33152372 0.17345792 0.36884412 0.45226913 -507.7895 0 1427200 -507.7895 -507.7895 0.047367685 0.0066830163 0.019423758 0.11599628 -507.7895 0 1427300 -507.7895 -507.7895 0.0016790814 -0.0019107778 -0.00068509697 0.0076331189 -507.7895 0 1427353 -507.7895 -507.7895 9.7259946e-06 5.1104198e-06 1.3848264e-05 1.02193e-05 -507.7895 0 Loop time of 0.684079 on 1 procs for 445 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.788656106 -507.789495941 -507.789495941 Force two-norm initial, final = 0.650965 4.96855e-08 Force max component initial, final = 0.544652 1.09338e-08 Final line search alpha, max atom move = 1 1.09338e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58681 | 0.58681 | 0.58681 | 0.0 | 85.78 Neigh | 0.016699 | 0.016699 | 0.016699 | 0.0 | 2.44 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 2.27 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.08 Other | | 0.06445 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1427353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427353 -507.69825 -507.69825 -22.136293 -607.47296 -54.830078 595.89416 -507.69825 0 1427400 -507.69985 -507.69985 -4.5012479 -16.053571 31.944497 -29.39467 -507.69985 0 1427500 -507.6999 -507.6999 2.5525851 3.8492613 4.1252317 -0.31673771 -507.6999 0 1427600 -507.6999 -507.6999 -0.63168987 0.2279434 0.58853088 -2.7115439 -507.6999 0 1427700 -507.6999 -507.6999 -0.11402967 0.31044621 0.25449677 -0.90703199 -507.6999 0 1427800 -507.6999 -507.6999 0.012877996 0.0072759309 0.005122449 0.026235609 -507.6999 0 1427900 -507.6999 -507.6999 -0.0057292811 -0.0067513977 -0.0043785511 -0.0060578944 -507.6999 0 1428000 -507.6999 -507.6999 0.0016719105 0.0014574313 0.0018675581 0.0016907419 -507.6999 0 1428100 -507.6999 -507.6999 -8.9922308e-06 -1.7986388e-05 -7.2885838e-06 -1.7017203e-06 -507.6999 0 1428119 -507.6999 -507.6999 2.3562319e-06 -4.3783344e-06 4.6089221e-06 6.8381081e-06 -507.6999 0 Loop time of 1.10968 on 1 procs for 766 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 = -507.698250164 -507.699902662 -507.699902662 Force two-norm initial, final = 0.694052 7.38899e-09 Force max component initial, final = 0.479659 5.39847e-09 Final line search alpha, max atom move = 1 5.39847e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96231 | 0.96231 | 0.96231 | 0.0 | 86.72 Neigh | 0.01643 | 0.01643 | 0.01643 | 0.0 | 1.48 Comm | 0.034895 | 0.034895 | 0.034895 | 0.0 | 3.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.09491 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428119 -507.61075 -507.61075 76.702869 -481.57851 -36.382006 748.06913 -507.61075 0 1428200 -507.61325 -507.61325 1.8145979 1.4812365 2.1809175 1.7816398 -507.61325 0 1428300 -507.61326 -507.61326 0.63585199 1.0510474 0.41350952 0.44299906 -507.61326 0 1428400 -507.61326 -507.61326 0.12775808 -0.0032694916 0.12563194 0.2609118 -507.61326 0 1428500 -507.61326 -507.61326 -0.64982841 -0.29458227 -0.95958462 -0.69531834 -507.61326 0 1428600 -507.61326 -507.61326 0.0024287788 0.00040319178 0.0064668631 0.00041628142 -507.61326 0 1428700 -507.61326 -507.61326 7.9812764e-05 4.5172685e-05 -0.00012462031 0.00031888591 -507.61326 0 1428800 -507.61326 -507.61326 1.0008147e-06 1.0512841e-05 -8.6757269e-06 1.1653302e-06 -507.61326 0 1428900 -507.61326 -507.61326 2.7616073e-08 2.5426871e-08 1.5320249e-08 4.2101098e-08 -507.61326 0 1429000 -507.61326 -507.61326 -4.5605281e-10 2.4595784e-09 -1.0087953e-09 -2.8189416e-09 -507.61326 0 1429026 -507.61326 -507.61326 -2.0311959e-09 1.2885531e-09 -3.7422854e-09 -3.6398553e-09 -507.61326 0 Loop time of 1.43904 on 1 procs for 907 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 = -507.610753967 -507.613259185 -507.613259185 Force two-norm initial, final = 0.732654 5.52176e-12 Force max component initial, final = 0.59073 2.95557e-12 Final line search alpha, max atom move = 1 2.95557e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 86.48 Neigh | 0.028765 | 0.028765 | 0.028765 | 0.0 | 2.00 Comm | 0.032382 | 0.032382 | 0.032382 | 0.0 | 2.25 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.08 Other | | 0.1321 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429026 -507.53303 -507.53303 72.658282 -423.78883 -39.156785 680.92046 -507.53303 0 1429100 -507.53506 -507.53506 -8.5005039 6.1900871 -24.616393 -7.0752063 -507.53506 0 1429200 -507.53508 -507.53508 0.047511503 -0.11152867 0.79549447 -0.54143129 -507.53508 0 1429300 -507.53508 -507.53508 0.015951995 0.15277919 -0.35329608 0.24837288 -507.53508 0 1429400 -507.53508 -507.53508 -4.5488142e-05 0.0029856276 -0.0030840464 -3.8045677e-05 -507.53508 0 1429500 -507.53508 -507.53508 -3.0051025e-07 -3.8441503e-07 -9.7999789e-07 4.6288216e-07 -507.53508 0 1429600 -507.53508 -507.53508 1.3086535e-09 7.9199216e-10 3.2283231e-09 -9.4354749e-11 -507.53508 0 1429609 -507.53508 -507.53508 -1.2233462e-09 -1.6944938e-09 -4.500602e-09 2.525057e-09 -507.53508 0 Loop time of 1.32845 on 1 procs for 583 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 = -507.533032005 -507.535084539 -507.535084539 Force two-norm initial, final = 0.660828 4.83812e-12 Force max component initial, final = 0.537811 3.55519e-12 Final line search alpha, max atom move = 1 3.55519e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 80.40 Neigh | 0.04296 | 0.04296 | 0.04296 | 0.0 | 3.23 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 1.64 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.1947 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429609 -507.46652 -507.46652 87.984314 -290.81449 -30.137161 584.90459 -507.46652 0 1429700 -507.468 -507.468 -0.39417836 -2.2485151 0.71100736 0.3549727 -507.468 0 1429800 -507.468 -507.468 0.49180082 0.13814123 0.65868744 0.67857379 -507.468 0 1429900 -507.468 -507.468 0.55308036 0.63603279 0.28918067 0.73402762 -507.468 0 1430000 -507.468 -507.468 0.00016168659 0.011072668 0.0031171197 -0.013704728 -507.468 0 1430100 -507.468 -507.468 2.0378137e-05 1.4664006e-05 1.0703892e-05 3.5766514e-05 -507.468 0 1430200 -507.468 -507.468 -3.7366018e-08 -9.3780147e-09 2.0193895e-08 -1.2291393e-07 -507.468 0 1430281 -507.468 -507.468 3.5802172e-08 3.9942564e-08 4.2456705e-08 2.5007246e-08 -507.468 0 Loop time of 1.54035 on 1 procs for 672 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 = -507.466521723 -507.467998784 -507.467998784 Force two-norm initial, final = 0.539712 5.23738e-11 Force max component initial, final = 0.462064 3.3545e-11 Final line search alpha, max atom move = 1 3.3545e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 87.70 Neigh | 0.044527 | 0.044527 | 0.044527 | 0.0 | 2.89 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 1.39 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1226 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430281 -507.41425 -507.41425 110.2239 -123.32609 -19.659274 473.65706 -507.41425 0 1430300 -507.41508 -507.41508 16.011476 11.015798 -64.153131 101.17176 -507.41508 0 1430400 -507.41519 -507.41519 5.5697874 6.4875216 -1.2041425 11.425983 -507.41519 0 1430500 -507.41519 -507.41519 0.4081733 0.6781732 0.058961394 0.48738532 -507.41519 0 1430600 -507.41519 -507.41519 0.16776549 0.19106014 -0.20190676 0.51414308 -507.41519 0 1430700 -507.41519 -507.41519 0.016292315 0.23310146 -0.095178056 -0.089046456 -507.41519 0 1430800 -507.41519 -507.41519 0.00012595809 -0.013050378 -0.0073453162 0.020773568 -507.41519 0 1430900 -507.41519 -507.41519 -0.00054293685 -0.00057333698 9.9767432e-05 -0.001155241 -507.41519 0 1431000 -507.41519 -507.41519 4.3043283e-05 -2.7079437e-05 -5.2405819e-05 0.00020861511 -507.41519 0 1431100 -507.41519 -507.41519 3.1446333e-07 4.4447594e-07 4.5927622e-07 3.9637817e-08 -507.41519 0 1431161 -507.41519 -507.41519 1.2783209e-08 1.069761e-08 -4.2097449e-08 6.9749465e-08 -507.41519 0 Loop time of 1.41341 on 1 procs for 880 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 = -507.41425248 -507.415188201 -507.415188201 Force two-norm initial, final = 0.406081 6.51641e-11 Force max component initial, final = 0.374252 5.51116e-11 Final line search alpha, max atom move = 1 5.51116e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 85.37 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.03 Comm | 0.038231 | 0.038231 | 0.038231 | 0.0 | 2.70 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.07 Other | | 0.1387 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431161 -507.37857 -507.37857 112.33901 5.4843521 -9.7566726 341.28934 -507.37857 0 1431200 -507.37899 -507.37899 13.829883 -1.0193416 5.41772 37.09127 -507.37899 0 1431300 -507.37902 -507.37902 2.3277008 2.4294367 1.6220182 2.9316474 -507.37902 0 1431400 -507.37902 -507.37902 -0.51052683 1.107338 -0.58724479 -2.0516737 -507.37902 0 1431500 -507.37902 -507.37902 -0.39210076 -0.78865585 -0.26916218 -0.11848425 -507.37902 0 1431600 -507.37902 -507.37902 -0.04409867 -0.01306375 -0.10449387 -0.014738389 -507.37902 0 1431605 -507.37902 -507.37902 -0.17168669 -0.097613856 -0.29180094 -0.12564526 -507.37902 0 Loop time of 0.586144 on 1 procs for 444 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.378566378 -507.379022328 -507.379022328 Force two-norm initial, final = 0.282404 0.000265209 Force max component initial, final = 0.269714 0.000230639 Final line search alpha, max atom move = 1 0.000230639 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4841 | 0.4841 | 0.4841 | 0.0 | 82.59 Neigh | 0.051528 | 0.051528 | 0.051528 | 0.0 | 8.79 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 2.24 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.07 Other | | 0.03685 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431605 -507.3597 -507.3597 70.242898 29.499561 -1.8095775 183.03871 -507.3597 0 1431700 -507.3598 -507.3598 -1.5001315 0.038749237 -1.5077287 -3.031415 -507.3598 0 1431800 -507.35981 -507.35981 -0.053213897 0.025527665 -0.013147027 -0.17202233 -507.35981 0 1431900 -507.35981 -507.35981 -0.012749942 -0.18397122 0.046870027 0.09885137 -507.35981 0 1432000 -507.35981 -507.35981 0.0029570095 0.0077860756 0.0015261209 -0.00044116792 -507.35981 0 1432100 -507.35981 -507.35981 5.1723759e-05 6.7400189e-05 6.4709909e-05 2.306118e-05 -507.35981 0 1432200 -507.35981 -507.35981 3.9165904e-09 3.2838394e-08 -2.1579571e-07 1.9470709e-07 -507.35981 0 1432300 -507.35981 -507.35981 -1.4445264e-08 -2.5984486e-08 -1.8245206e-08 8.9390135e-10 -507.35981 0 1432400 -507.35981 -507.35981 -7.0376855e-09 -4.9374998e-09 -1.0037841e-08 -6.1377159e-09 -507.35981 0 1432452 -507.35981 -507.35981 5.2374464e-09 7.8974505e-09 3.6025565e-09 4.2123321e-09 -507.35981 0 Loop time of 1.61569 on 1 procs for 847 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 = -507.359697409 -507.3598063 -507.3598063 Force two-norm initial, final = 0.151186 7.86927e-12 Force max component initial, final = 0.144674 6.24258e-12 Final line search alpha, max atom move = 1 6.24258e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 88.54 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 0.80 Comm | 0.052512 | 0.052512 | 0.052512 | 0.0 | 3.25 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1187 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432452 -507.35715 -507.35715 19.415874 36.34275 3.385655 18.519218 -507.35715 0 1432500 -507.35717 -507.35717 0.82699191 4.1147789 0.53009639 -2.1638996 -507.35717 0 1432600 -507.35717 -507.35717 -1.1568326 -1.2435131 -2.386244 0.15925933 -507.35717 0 1432700 -507.35717 -507.35717 -0.035724953 0.070933896 -0.094317502 -0.083791251 -507.35717 0 1432800 -507.35717 -507.35717 0.018826173 -0.05016838 0.067722453 0.038924445 -507.35717 0 1432900 -507.35717 -507.35717 -7.0343576e-07 -5.7216089e-05 -4.3483326e-05 9.8589108e-05 -507.35717 0 1433000 -507.35717 -507.35717 -2.5214514e-07 -1.1205108e-06 5.1158545e-07 -1.4751006e-07 -507.35717 0 1433100 -507.35717 -507.35717 9.4838332e-09 2.7840574e-08 -1.9430813e-08 2.0041738e-08 -507.35717 0 1433152 -507.35717 -507.35717 1.4043507e-08 1.8298372e-08 1.3507364e-08 1.0324783e-08 -507.35717 0 Loop time of 1.1448 on 1 procs for 700 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 = -507.357152509 -507.357169848 -507.357169848 Force two-norm initial, final = 0.0378876 1.99686e-11 Force max component initial, final = 0.028728 1.44643e-11 Final line search alpha, max atom move = 1 1.44643e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 87.57 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 3.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.1054 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433152 -507.37233 -507.37233 -37.651688 37.361949 4.1528836 -154.4699 -507.37233 0 1433200 -507.37254 -507.37254 -1.0768601 -2.2665544 -0.37070879 -0.59331699 -507.37254 0 1433300 -507.37254 -507.37254 -0.12576535 -0.7466461 -0.072736479 0.44208652 -507.37254 0 1433400 -507.37255 -507.37255 -0.00534051 -0.0069450673 -0.012038966 0.0029625036 -507.37255 0 1433500 -507.37255 -507.37255 -4.0624667e-05 0.00073128412 -0.00020389267 -0.00064926545 -507.37255 0 1433600 -507.37255 -507.37255 -3.4168932e-08 4.0121821e-08 -7.7186134e-08 -6.5442482e-08 -507.37255 0 1433657 -507.37255 -507.37255 -5.2871272e-08 -9.7737861e-09 -1.0558631e-07 -4.3253723e-08 -507.37255 0 Loop time of 0.586371 on 1 procs for 505 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 = -507.372329691 -507.372545091 -507.372545091 Force two-norm initial, final = 0.140795 9.39386e-11 Force max component initial, final = 0.122105 8.34571e-11 Final line search alpha, max atom move = 1 8.34571e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51442 | 0.51442 | 0.51442 | 0.0 | 87.73 Neigh | 0.013992 | 0.013992 | 0.013992 | 0.0 | 2.39 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 2.43 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.04305 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433657 -507.40667 -507.40667 -57.011269 124.3713 5.5225998 -300.92771 -507.40667 0 1433700 -507.40726 -507.40726 -20.156422 5.2635586 -33.976084 -31.756741 -507.40726 0 1433800 -507.40729 -507.40729 -1.958316 0.97874018 -6.7191861 -0.134502 -507.40729 0 1433900 -507.40729 -507.40729 -0.0085682905 -0.14753132 -0.014861248 0.1366877 -507.40729 0 1434000 -507.40729 -507.40729 0.0034286303 0.0048721214 -0.0057757232 0.011189493 -507.40729 0 1434100 -507.40729 -507.40729 2.9030083e-07 -3.4125636e-06 -3.9314483e-05 4.3597949e-05 -507.40729 0 1434200 -507.40729 -507.40729 -1.9935828e-08 -2.3653997e-08 -1.5352129e-08 -2.0801356e-08 -507.40729 0 1434300 -507.40729 -507.40729 6.121462e-08 6.7443634e-08 3.5086053e-08 8.1114173e-08 -507.40729 0 1434400 -507.40729 -507.40729 -2.5341805e-09 -3.2731366e-09 -5.9543358e-09 1.6249311e-09 -507.40729 0 1434439 -507.40729 -507.40729 -7.0188347e-10 -6.4802381e-10 -9.5842871e-10 -4.9919789e-10 -507.40729 0 Loop time of 1.65351 on 1 procs for 782 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 = -507.406667594 -507.407293657 -507.407293657 Force two-norm initial, final = 0.277481 2.39251e-12 Force max component initial, final = 0.237855 7.57453e-13 Final line search alpha, max atom move = 1 7.57453e-13 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5039 | 1.5039 | 1.5039 | 0.0 | 90.95 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 0.95 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 1.37 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.1102 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434439 -507.45939 -507.45939 -41.280622 278.54149 10.640544 -413.0239 -507.45939 0 1434500 -507.46048 -507.46048 -2.1170156 -4.4391459 -2.0835245 0.17162338 -507.46048 0 1434600 -507.46051 -507.46051 -1.3296724 1.6800591 0.21354803 -5.8826245 -507.46051 0 1434700 -507.46051 -507.46051 -0.54454496 1.2499948 -0.21159794 -2.6720317 -507.46051 0 1434800 -507.46051 -507.46051 0.041437756 0.071451181 0.073699234 -0.020837146 -507.46051 0 1434900 -507.46051 -507.46051 0.033198615 0.017143867 0.049130233 0.033321744 -507.46051 0 1435000 -507.46051 -507.46051 0.0021881021 0.0050023624 0.0028706159 -0.001308672 -507.46051 0 1435100 -507.46051 -507.46051 1.265459e-05 -0.00030251924 0.00018042442 0.00016005859 -507.46051 0 1435200 -507.46051 -507.46051 -1.0082407e-09 -2.1072908e-07 2.0604153e-07 1.6628184e-09 -507.46051 0 1435300 -507.46051 -507.46051 5.0218185e-10 -3.3975861e-09 4.5819488e-09 3.2218288e-10 -507.46051 0 1435339 -507.46051 -507.46051 7.30883e-09 1.7150443e-09 1.424483e-08 5.9666159e-09 -507.46051 0 Loop time of 1.49019 on 1 procs for 900 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 = -507.459391362 -507.460510294 -507.460510294 Force two-norm initial, final = 0.416684 1.29131e-11 Force max component initial, final = 0.326407 1.1256e-11 Final line search alpha, max atom move = 1 1.1256e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 88.22 Neigh | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.12 Comm | 0.042469 | 0.042469 | 0.042469 | 0.0 | 2.85 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.07 Other | | 0.1003 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435339 -507.52814 -507.52814 -22.056985 425.47761 19.036878 -510.68545 -507.52814 0 1435400 -507.52971 -507.52971 7.3920208 20.995282 16.519705 -15.338925 -507.52971 0 1435500 -507.5298 -507.5298 -5.2431092 -6.6523022 -4.1011786 -4.9758467 -507.5298 0 1435600 -507.52981 -507.52981 0.57140737 0.63741791 4.2784902 -3.2016861 -507.52981 0 1435700 -507.52981 -507.52981 -1.4850049 -4.0771047 -0.26359716 -0.11431281 -507.52981 0 1435800 -507.52981 -507.52981 -0.49045772 -0.53183419 -0.57195009 -0.36758888 -507.52981 0 1435900 -507.52981 -507.52981 0.0010070444 -0.00048429725 0.0059232486 -0.0024178183 -507.52981 0 1436000 -507.52981 -507.52981 0.0038841686 0.0029372514 0.0044596769 0.0042555774 -507.52981 0 1436044 -507.52981 -507.52981 -8.4506627e-05 -0.00010349973 -7.3022817e-05 -7.6997329e-05 -507.52981 0 Loop time of 0.762563 on 1 procs for 705 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 = -507.52814303 -507.529808594 -507.529808594 Force two-norm initial, final = 0.550467 9.61146e-07 Force max component initial, final = 0.403515 2.19321e-07 Final line search alpha, max atom move = 1 2.19321e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64591 | 0.64591 | 0.64591 | 0.0 | 84.70 Neigh | 0.031808 | 0.031808 | 0.031808 | 0.0 | 4.17 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.09 Other | | 0.0626 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436044 -507.61058 -507.61058 -39.3311 489.18785 17.606477 -624.78763 -507.61058 0 1436100 -507.61287 -507.61287 21.773529 -46.227431 21.518735 90.029284 -507.61287 0 1436200 -507.6129 -507.6129 0.32101462 0.23697611 0.14377524 0.5822925 -507.6129 0 1436300 -507.6129 -507.6129 -0.013837808 0.0063070071 -0.0082240041 -0.039596426 -507.6129 0 1436400 -507.6129 -507.6129 -0.0044509772 -0.0031930014 -0.0027289347 -0.0074309954 -507.6129 0 1436500 -507.6129 -507.6129 -6.1137145e-08 -1.7228685e-08 -1.2524004e-07 -4.0942714e-08 -507.6129 0 1436562 -507.6129 -507.6129 1.174225e-08 2.2187132e-08 1.1653151e-08 1.3864667e-09 -507.6129 0 Loop time of 0.638967 on 1 procs for 518 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 = -507.610578164 -507.612904809 -507.612904809 Force two-norm initial, final = 0.655527 2.4407e-11 Force max component initial, final = 0.493577 1.75209e-11 Final line search alpha, max atom move = 1 1.75209e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55711 | 0.55711 | 0.55711 | 0.0 | 87.19 Neigh | 0.022614 | 0.022614 | 0.022614 | 0.0 | 3.54 Comm | 0.015182 | 0.015182 | 0.015182 | 0.0 | 2.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.04344 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 45 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 : 1436562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436562 -507.7041 -507.7041 -25.500986 549.9518 21.425158 -647.87991 -507.7041 0 1436600 -507.70607 -507.70607 -4.9544191 -0.75912643 -11.470642 -2.6334887 -507.70607 0 1436700 -507.70623 -507.70623 -16.842846 -23.933697 -5.6670705 -20.927771 -507.70623 0 1436800 -507.70624 -507.70624 -0.12370187 0.00080063192 -0.63920219 0.26729594 -507.70624 0 1436900 -507.70624 -507.70624 0.0067768884 0.0031413849 0.0088378217 0.0083514585 -507.70624 0 1437000 -507.70624 -507.70624 1.416809e-07 6.7832976e-07 -2.0355616e-07 -4.9730893e-08 -507.70624 0 1437100 -507.70624 -507.70624 2.8391288e-08 -5.7940086e-08 -2.3247611e-08 1.6636156e-07 -507.70624 0 1437200 -507.70624 -507.70624 -2.5270122e-09 -1.0450374e-08 4.3068736e-10 2.4386504e-09 -507.70624 0 1437220 -507.70624 -507.70624 -4.4365168e-09 -3.9266978e-09 6.682922e-10 -1.0051145e-08 -507.70624 0 Loop time of 1.09845 on 1 procs for 658 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 = -507.704099762 -507.706238658 -507.706238658 Force two-norm initial, final = 0.696579 8.61907e-12 Force max component initial, final = 0.511706 7.93962e-12 Final line search alpha, max atom move = 1 7.93962e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91262 | 0.91262 | 0.91262 | 0.0 | 83.08 Neigh | 0.027721 | 0.027721 | 0.027721 | 0.0 | 2.52 Comm | 0.081198 | 0.081198 | 0.081198 | 0.0 | 7.39 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.07601 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437220 -507.79871 -507.79871 74.827597 668.49971 50.828889 -494.84581 -507.79871 0 1437300 -507.79983 -507.79983 8.7435365 -4.0883136 16.791698 13.527225 -507.79983 0 1437400 -507.79984 -507.79984 0.33376125 0.22262247 1.7302703 -0.95160905 -507.79984 0 1437500 -507.79984 -507.79984 -0.051141308 -0.192539 -0.066426949 0.10554203 -507.79984 0 1437600 -507.79984 -507.79984 -0.035626881 -0.080014345 0.081259397 -0.1081257 -507.79984 0 1437700 -507.79984 -507.79984 -0.098808558 0.024966002 0.034046992 -0.35543867 -507.79984 0 1437800 -507.79984 -507.79984 -0.033805721 0.020606807 -0.063360037 -0.058663934 -507.79984 0 1437900 -507.79984 -507.79984 -0.022475072 0.010978754 -0.028594142 -0.049809828 -507.79984 0 1438000 -507.79984 -507.79984 -7.1519627e-07 3.8335204e-06 2.6933212e-06 -8.6724304e-06 -507.79984 0 1438100 -507.79984 -507.79984 -5.6275772e-08 -2.3304537e-07 8.1459541e-09 5.6072099e-08 -507.79984 0 1438178 -507.79984 -507.79984 1.0318521e-08 2.8707885e-08 1.0229173e-08 -7.9814949e-09 -507.79984 0 Loop time of 1.45066 on 1 procs for 958 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 = -507.798706154 -507.799838214 -507.799838214 Force two-norm initial, final = 0.671346 2.50262e-11 Force max component initial, final = 0.527899 2.26626e-11 Final line search alpha, max atom move = 1 2.26626e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 84.07 Neigh | 0.072586 | 0.072586 | 0.072586 | 0.0 | 5.00 Comm | 0.044328 | 0.044328 | 0.044328 | 0.0 | 3.06 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.07 Other | | 0.1129 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438178 -507.88412 -507.88412 102.10411 659.54271 61.439999 -414.67038 -507.88412 0 1438200 -507.88482 -507.88482 -54.725642 14.256763 -80.128978 -98.30471 -507.88482 0 1438300 -507.88492 -507.88492 -0.51664441 -2.0793766 -1.5841034 2.1135467 -507.88492 0 1438400 -507.88492 -507.88492 0.83579656 1.4820285 1.3033824 -0.27802122 -507.88492 0 1438500 -507.88492 -507.88492 -0.9746894 -0.79240914 -0.82379059 -1.3078685 -507.88492 0 1438600 -507.88492 -507.88492 -0.12088175 -0.13737185 -0.067029354 -0.15824403 -507.88492 0 1438700 -507.88492 -507.88492 5.2214977e-05 3.8159786e-05 0.00019876453 -8.0279384e-05 -507.88492 0 1438800 -507.88492 -507.88492 4.3618519e-07 -3.7832568e-06 -8.0387734e-08 5.1722001e-06 -507.88492 0 1438900 -507.88492 -507.88492 4.1690855e-09 2.2606955e-08 1.7008721e-09 -1.1800571e-08 -507.88492 0 1438902 -507.88492 -507.88492 2.9116578e-08 2.7219243e-08 1.0031335e-09 5.9127358e-08 -507.88492 0 Loop time of 1.03366 on 1 procs for 724 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 = -507.884115186 -507.884918145 -507.884918145 Force two-norm initial, final = 0.626688 5.21772e-11 Force max component initial, final = 0.520798 4.66985e-11 Final line search alpha, max atom move = 1 4.66985e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90254 | 0.90254 | 0.90254 | 0.0 | 87.32 Neigh | 0.017786 | 0.017786 | 0.017786 | 0.0 | 1.72 Comm | 0.049315 | 0.049315 | 0.049315 | 0.0 | 4.77 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.0631 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438902 -507.95657 -507.95657 52.490059 526.57406 57.324419 -426.4283 -507.95657 0 1439000 -507.95742 -507.95742 -1.3879744 -1.446475 -0.18287095 -2.5345774 -507.95742 0 1439100 -507.95742 -507.95742 0.34465521 -0.59068831 -0.16422748 1.7888814 -507.95742 0 1439200 -507.95742 -507.95742 0.021554333 -0.14759687 -0.058536579 0.27079645 -507.95742 0 1439300 -507.95742 -507.95742 0.0016196077 0.026666786 0.013324712 -0.035132675 -507.95742 0 1439400 -507.95742 -507.95742 7.6471601e-05 -0.00028374042 0.00069194448 -0.00017878926 -507.95742 0 1439500 -507.95742 -507.95742 1.8653458e-06 3.9220832e-07 1.6884396e-06 3.5153894e-06 -507.95742 0 1439600 -507.95742 -507.95742 -1.1410841e-09 3.2441017e-09 -8.760007e-09 2.092653e-09 -507.95742 0 1439692 -507.95742 -507.95742 -5.4183696e-09 -1.1690607e-08 -3.8365305e-09 -7.2797099e-10 -507.95742 0 Loop time of 1.24699 on 1 procs for 790 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 = -507.956565023 -507.957424142 -507.957424142 Force two-norm initial, final = 0.548633 1.20473e-11 Force max component initial, final = 0.415793 9.22861e-12 Final line search alpha, max atom move = 1 9.22861e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 89.01 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 1.59 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 1.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.09354 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439692 -508.01482 -508.01482 -14.630553 333.52904 64.105805 -441.5265 -508.01482 0 1439700 -508.01543 -508.01543 23.330418 31.848338 0.56134929 37.581567 -508.01543 0 1439800 -508.0157 -508.0157 0.97712768 6.8086743 3.5954458 -7.472737 -508.0157 0 1439900 -508.01571 -508.01571 0.31452853 0.42328054 -1.2773919 1.797697 -508.01571 0 1440000 -508.01571 -508.01571 -1.9271993 -2.3171694 -1.0031224 -2.4613062 -508.01571 0 1440100 -508.01571 -508.01571 -0.021432939 -0.031814767 -0.07956511 0.047081059 -508.01571 0 1440200 -508.01571 -508.01571 -0.00038044691 0.0061870119 0.0048299094 -0.012158262 -508.01571 0 1440300 -508.01571 -508.01571 -5.2202117e-06 -0.00029242866 0.00019301062 8.3757404e-05 -508.01571 0 1440400 -508.01571 -508.01571 2.0388956e-07 -3.3744417e-05 3.3297868e-05 1.0582174e-06 -508.01571 0 1440500 -508.01571 -508.01571 1.281558e-09 -9.0284966e-13 -1.8420453e-09 5.687622e-09 -508.01571 0 1440539 -508.01571 -508.01571 9.982984e-10 6.4396224e-09 -3.6320799e-11 -3.4084064e-09 -508.01571 0 Loop time of 1.41414 on 1 procs for 847 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 = -508.014818461 -508.015708284 -508.015708284 Force two-norm initial, final = 0.454284 7.96303e-12 Force max component initial, final = 0.348621 5.08337e-12 Final line search alpha, max atom move = 1 5.08337e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 80.76 Neigh | 0.062679 | 0.062679 | 0.062679 | 0.0 | 4.43 Comm | 0.050875 | 0.050875 | 0.050875 | 0.0 | 3.60 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1575 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440539 -508.05772 -508.05772 -48.346898 130.45498 83.454048 -358.94972 -508.05772 0 1440600 -508.05825 -508.05825 -29.706743 -70.82817 -8.99036 -9.3016992 -508.05825 0 1440700 -508.05828 -508.05828 -4.1848965 -6.3028212 -1.5471034 -4.704765 -508.05828 0 1440800 -508.05828 -508.05828 -0.52522601 -1.8221371 -0.39063493 0.63709396 -508.05828 0 1440900 -508.05828 -508.05828 -1.0797129 -1.9885996 -0.54708865 -0.70345045 -508.05828 0 1441000 -508.05828 -508.05828 -0.097803969 -0.090780872 -0.099879713 -0.10275132 -508.05828 0 1441100 -508.05828 -508.05828 -0.0015980505 -0.0072326419 0.014169739 -0.011731248 -508.05828 0 1441200 -508.05828 -508.05828 -2.2038439e-05 2.6247908e-05 -2.9551867e-05 -6.2811357e-05 -508.05828 0 1441300 -508.05828 -508.05828 2.2242628e-08 -9.6960597e-08 -1.164336e-07 2.8012208e-07 -508.05828 0 1441353 -508.05828 -508.05828 2.4784169e-07 1.5342893e-07 3.3257181e-07 2.5752432e-07 -508.05828 0 Loop time of 1.75323 on 1 procs for 814 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 = -508.057717127 -508.05828318 -508.05828318 Force two-norm initial, final = 0.32169 3.54114e-10 Force max component initial, final = 0.283394 2.62543e-10 Final line search alpha, max atom move = 1 2.62543e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5551 | 1.5551 | 1.5551 | 0.0 | 88.70 Neigh | 0.058997 | 0.058997 | 0.058997 | 0.0 | 3.37 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 1.58 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.05 Other | | 0.1103 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441353 -508.083 -508.083 -36.455856 -54.283942 106.39058 -161.47421 -508.083 0 1441400 -508.08312 -508.08312 1.1968477 0.05851915 6.1379504 -2.6059266 -508.08312 0 1441500 -508.08312 -508.08312 1.14242 1.6880348 1.7085601 0.030665166 -508.08312 0 1441600 -508.08312 -508.08312 -0.27272353 -0.32956554 0.47442484 -0.9630299 -508.08312 0 1441700 -508.08312 -508.08312 -0.12770145 -0.10245351 0.0010589642 -0.2817098 -508.08312 0 1441800 -508.08312 -508.08312 0.0010817848 -0.0011864977 0.00043933276 0.0039925195 -508.08312 0 1441900 -508.08312 -508.08312 0.00018612752 0.00027787734 0.00010221883 0.00017828639 -508.08312 0 1442000 -508.08312 -508.08312 6.4058656e-09 -2.0732804e-08 -1.1012535e-07 1.5007575e-07 -508.08312 0 1442058 -508.08312 -508.08312 1.0750435e-08 3.4641662e-09 8.3961985e-09 2.0390939e-08 -508.08312 0 Loop time of 1.27647 on 1 procs for 705 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 = -508.083000506 -508.083124073 -508.083124073 Force two-norm initial, final = 0.164036 1.81354e-11 Force max component initial, final = 0.127474 1.60978e-11 Final line search alpha, max atom move = 1 1.60978e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 85.19 Neigh | 0.010322 | 0.010322 | 0.010322 | 0.0 | 0.81 Comm | 0.060221 | 0.060221 | 0.060221 | 0.0 | 4.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.1174 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442058 -508.08876 -508.08876 -25.359713 -249.82482 108.28348 65.462198 -508.08876 0 1442100 -508.08881 -508.08881 3.2467758 0.38493377 6.7865725 2.568821 -508.08881 0 1442200 -508.08881 -508.08881 -0.76891472 -1.1295485 -2.966809 1.7896133 -508.08881 0 1442300 -508.08881 -508.08881 2.4262629 2.9052127 1.1676297 3.2059463 -508.08881 0 1442400 -508.08881 -508.08881 -0.17657445 -0.71071045 -0.63750821 0.81849532 -508.08881 0 1442500 -508.08881 -508.08881 0.03727323 -0.42563124 -0.46964391 1.0070948 -508.08881 0 1442600 -508.08881 -508.08881 0.24063728 0.0093181155 0.36746561 0.34512813 -508.08881 0 1442700 -508.08881 -508.08881 -0.45529069 -0.39406446 -0.558052 -0.41375559 -508.08881 0 1442800 -508.08881 -508.08881 0.0042386185 -0.018934008 0.010907256 0.020742607 -508.08881 0 1442900 -508.08881 -508.08881 0.001533262 -0.00013303993 0.00093209146 0.0038007346 -508.08881 0 1443000 -508.08881 -508.08881 1.8008176e-05 1.5605772e-05 1.9940696e-05 1.8478061e-05 -508.08881 0 1443100 -508.08881 -508.08881 -3.9770667e-08 -3.8039051e-08 -2.4150506e-08 -5.7122443e-08 -508.08881 0 1443200 -508.08881 -508.08881 9.9793505e-10 7.179524e-09 9.4518587e-10 -5.1309047e-09 -508.08881 0 1443246 -508.08881 -508.08881 7.0197663e-11 -3.4339236e-09 1.5650428e-09 2.0794739e-09 -508.08881 0 Loop time of 2.38753 on 1 procs for 1188 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088759911 -508.088812198 -508.088812198 Force two-norm initial, final = 0.222527 3.80316e-12 Force max component initial, final = 0.197213 2.71106e-12 Final line search alpha, max atom move = 1 2.71106e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1582 | 2.1582 | 2.1582 | 0.0 | 90.39 Neigh | 0.00262 | 0.00262 | 0.00262 | 0.0 | 0.11 Comm | 0.035831 | 0.035831 | 0.035831 | 0.0 | 1.50 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.06 Other | | 0.1892 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443246 -508.07538 -508.07538 -54.992032 -459.11757 73.192157 220.94932 -508.07538 0 1443300 -508.07564 -508.07564 -2.1115666 -1.6856514 -3.5695667 -1.0794819 -508.07564 0 1443400 -508.07564 -508.07564 0.30566293 0.6278241 -1.016352 1.3055167 -508.07564 0 1443500 -508.07564 -508.07564 0.070330782 -0.41688808 0.25503621 0.37284422 -508.07564 0 1443600 -508.07564 -508.07564 -0.26134221 -0.2666398 -0.23671754 -0.28066927 -508.07564 0 1443700 -508.07564 -508.07564 -0.00028731972 -0.00026444266 -0.00019596066 -0.00040155582 -508.07564 0 1443800 -508.07564 -508.07564 -3.235112e-07 2.0247836e-07 6.5417365e-07 -1.8271856e-06 -508.07564 0 1443897 -508.07564 -508.07564 7.5673524e-09 3.8659335e-09 1.1004132e-08 7.8319917e-09 -508.07564 0 Loop time of 1.3535 on 1 procs for 651 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 = -508.075377677 -508.075638304 -508.075638304 Force two-norm initial, final = 0.411062 1.11923e-11 Force max component initial, final = 0.362428 8.68586e-12 Final line search alpha, max atom move = 1 8.68586e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 84.50 Neigh | 0.022819 | 0.022819 | 0.022819 | 0.0 | 1.69 Comm | 0.051207 | 0.051207 | 0.051207 | 0.0 | 3.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1349 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4345 ave 4345 max 4345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443897 -508.04397 -508.04397 -96.81582 -600.85236 33.819949 276.58495 -508.04397 0 1443900 -508.04406 -508.04406 -5.6997194 115.17201 -151.28837 19.017197 -508.04406 0 1444000 -508.04435 -508.04435 0.75837477 1.2560497 -0.11323635 1.132311 -508.04435 0 1444100 -508.04435 -508.04435 -0.014747679 -0.0070770981 -0.01247556 -0.02469038 -508.04435 0 1444200 -508.04435 -508.04435 0.0012455535 0.0030923893 0.0013430327 -0.00069876152 -508.04435 0 1444300 -508.04435 -508.04435 1.3801983e-06 -7.1918036e-06 -6.4509242e-06 1.7783323e-05 -508.04435 0 1444377 -508.04435 -508.04435 -4.0752988e-09 -1.40345e-09 -5.0356023e-09 -5.7868439e-09 -508.04435 0 Loop time of 0.501141 on 1 procs for 480 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 = -508.043968509 -508.044346115 -508.044346115 Force two-norm initial, final = 0.528352 9.78249e-12 Force max component initial, final = 0.474313 4.56739e-12 Final line search alpha, max atom move = 1 4.56739e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43208 | 0.43208 | 0.43208 | 0.0 | 86.22 Neigh | 0.013468 | 0.013468 | 0.013468 | 0.0 | 2.69 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 2.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.04125 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444377 -507.99431 -507.99431 -133.5731 -680.88445 12.391465 267.7737 -507.99431 0 1444400 -507.99465 -507.99465 -22.159309 36.40531 -61.923522 -40.959715 -507.99465 0 1444500 -507.99467 -507.99467 0.76372149 -3.7977132 8.1825736 -2.0936959 -507.99467 0 1444600 -507.99467 -507.99467 -0.0029596068 -0.008846449 0.043275084 -0.043307455 -507.99467 0 1444700 -507.99467 -507.99467 4.7908794e-06 -1.4304606e-05 -5.9676009e-05 8.8353254e-05 -507.99467 0 1444800 -507.99467 -507.99467 2.2313661e-09 -1.8786947e-08 2.8579197e-08 -3.098151e-09 -507.99467 0 1444900 -507.99467 -507.99467 -3.0326487e-09 -2.8355266e-09 -2.5004489e-09 -3.7619706e-09 -507.99467 0 1444909 -507.99467 -507.99467 9.1530343e-09 1.1401551e-08 -3.7144214e-09 1.9771973e-08 -507.99467 0 Loop time of 1.13662 on 1 procs for 532 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 = -507.99431394 -507.994670941 -507.994670941 Force two-norm initial, final = 0.582306 1.92242e-11 Force max component initial, final = 0.537477 1.56047e-11 Final line search alpha, max atom move = 1 1.56047e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 90.74 Neigh | 0.02559 | 0.02559 | 0.02559 | 0.0 | 2.25 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 1.37 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.0633 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444909 -508.06333 -508.06333 -194.06037 -89.243538 98.147592 -591.08517 -508.06333 0 1445000 -508.06448 -508.06448 4.0263948 2.7558273 13.205827 -3.8824703 -508.06448 0 1445100 -508.06449 -508.06449 -1.8691607 -1.8063205 -5.1854592 1.3842977 -508.06449 0 1445200 -508.06449 -508.06449 1.1607178 -0.12072302 3.3811487 0.22172758 -508.06449 0 1445300 -508.06449 -508.06449 0.069166035 0.16383742 -0.00079925223 0.044459935 -508.06449 0 1445400 -508.06449 -508.06449 -7.6565645e-05 -0.00039638334 0.00033188399 -0.00016519758 -508.06449 0 1445500 -508.06449 -508.06449 1.2853718e-06 -8.8103528e-06 9.9970487e-06 2.6694194e-06 -508.06449 0 1445600 -508.06449 -508.06449 2.4679868e-08 -2.2567183e-08 -3.7266737e-09 1.0033346e-07 -508.06449 0 1445683 -508.06449 -508.06449 4.7881366e-10 -2.2008785e-08 5.6305653e-09 1.7814661e-08 -508.06449 0 Loop time of 0.941413 on 1 procs for 774 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 = -508.063331952 -508.064493106 -508.064493106 Force two-norm initial, final = 0.499539 2.48355e-11 Force max component initial, final = 0.466567 1.73699e-11 Final line search alpha, max atom move = 1 1.73699e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74578 | 0.74578 | 0.74578 | 0.0 | 79.22 Neigh | 0.087042 | 0.087042 | 0.087042 | 0.0 | 9.25 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 2.65 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.08 Other | | 0.08274 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 123 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 : 1445683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445683 -508.00447 -508.00447 -113.3664 -663.30621 59.736093 263.47092 -508.00447 0 1445700 -508.00476 -508.00476 -26.135478 -11.746671 -33.147606 -33.512158 -508.00476 0 1445800 -508.00478 -508.00478 0.99625008 0.42336222 4.9905171 -2.425129 -508.00478 0 1445900 -508.00478 -508.00478 -0.45167217 -0.018687066 -0.76290708 -0.57342237 -508.00478 0 1446000 -508.00478 -508.00478 -0.059215386 -0.19110052 0.018197345 -0.0047429818 -508.00478 0 1446100 -508.00478 -508.00478 -0.00029725414 0.0082239666 -0.010727526 0.0016117968 -508.00478 0 1446200 -508.00478 -508.00478 -2.7135432e-07 -3.9343964e-07 -2.4759688e-08 -3.9586363e-07 -508.00478 0 1446264 -508.00478 -508.00478 3.7706118e-07 7.8007239e-07 -6.586793e-08 4.1697907e-07 -508.00478 0 Loop time of 1.01758 on 1 procs for 581 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 = -508.004467937 -508.0047845 -508.0047845 Force two-norm initial, final = 0.569325 7.09181e-10 Force max component initial, final = 0.523493 6.15792e-10 Final line search alpha, max atom move = 1 6.15792e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87176 | 0.87176 | 0.87176 | 0.0 | 85.67 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 2.95 Comm | 0.036725 | 0.036725 | 0.036725 | 0.0 | 3.61 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.07832 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446264 -507.92755 -507.92755 -36.653454 -575.89922 83.552665 382.3862 -507.92755 0 1446300 -507.92812 -507.92812 -3.5722217 -11.400895 4.6269029 -3.9426728 -507.92812 0 1446400 -507.92814 -507.92814 -3.590768 -4.9192716 -1.2164009 -4.6366316 -507.92814 0 1446500 -507.92814 -507.92814 -2.6578336 -3.0232934 -3.4036966 -1.5465109 -507.92814 0 1446600 -507.92814 -507.92814 -0.08246611 -0.13137838 0.19237465 -0.30839461 -507.92814 0 1446700 -507.92814 -507.92814 0.0030639775 0.025071235 0.12103377 -0.13691307 -507.92814 0 1446800 -507.92814 -507.92814 0.00053150156 -0.0032859274 0.0045406044 0.00033982767 -507.92814 0 1446900 -507.92814 -507.92814 4.2382246e-05 -3.1100793e-05 3.8377952e-05 0.00011986958 -507.92814 0 1447000 -507.92814 -507.92814 -2.4299242e-07 -5.5622335e-09 -4.4187149e-07 -2.8154355e-07 -507.92814 0 1447100 -507.92814 -507.92814 1.9617751e-08 2.7020812e-08 8.1452531e-09 2.3687188e-08 -507.92814 0 1447137 -507.92814 -507.92814 -2.0781578e-09 -1.100309e-08 -5.105497e-09 9.8741133e-09 -507.92814 0 Loop time of 1.50371 on 1 procs for 873 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 = -507.927550511 -507.928139657 -507.928139657 Force two-norm initial, final = 0.558568 1.3139e-11 Force max component initial, final = 0.45449 8.6857e-12 Final line search alpha, max atom move = 1 8.6857e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 86.95 Neigh | 0.027487 | 0.027487 | 0.027487 | 0.0 | 1.83 Comm | 0.039185 | 0.039185 | 0.039185 | 0.0 | 2.61 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1283 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447137 -507.84292 -507.84292 125.11508 -363.65723 112.52248 626.47998 -507.84292 0 1447200 -507.84443 -507.84443 -40.134229 -29.63368 -48.937797 -41.831212 -507.84443 0 1447300 -507.84444 -507.84444 -1.9394827 -0.50967357 -2.9929999 -2.3157747 -507.84444 0 1447400 -507.84444 -507.84444 0.17570899 0.39278172 0.062395701 0.071949568 -507.84444 0 1447500 -507.84444 -507.84444 0.0042143465 0.0041442218 0.0041175168 0.004381301 -507.84444 0 1447600 -507.84444 -507.84444 2.6654087e-05 2.7737978e-05 2.0455772e-05 3.1768511e-05 -507.84444 0 1447700 -507.84444 -507.84444 3.006973e-08 1.4228921e-08 5.0798094e-08 2.5182175e-08 -507.84444 0 1447754 -507.84444 -507.84444 2.5025381e-09 1.2342374e-08 -1.0227898e-09 -3.8119695e-09 -507.84444 0 Loop time of 1.07488 on 1 procs for 617 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 = -507.842917347 -507.844444818 -507.844444818 Force two-norm initial, final = 0.601271 1.10426e-11 Force max component initial, final = 0.494413 9.74346e-12 Final line search alpha, max atom move = 1 9.74346e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8712 | 0.8712 | 0.8712 | 0.0 | 81.05 Neigh | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.14 Comm | 0.06661 | 0.06661 | 0.06661 | 0.0 | 6.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.1134 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447754 -507.76425 -507.76425 211.70164 -204.24848 114.50733 724.84606 -507.76425 0 1447800 -507.76615 -507.76615 -10.522547 0.38183172 -19.440069 -12.509404 -507.76615 0 1447900 -507.76625 -507.76625 -0.43394271 0.43543077 -2.6430278 0.9057689 -507.76625 0 1448000 -507.76625 -507.76625 -0.36581149 0.76245971 -0.75136405 -1.1085301 -507.76625 0 1448100 -507.76625 -507.76625 -0.062680135 0.45589653 -0.4638474 -0.18008953 -507.76625 0 1448200 -507.76625 -507.76625 0.0024233928 0.0022031503 0.0024182894 0.0026487388 -507.76625 0 1448300 -507.76625 -507.76625 7.0005937e-06 0.00047952197 -0.00039321065 -6.5309536e-05 -507.76625 0 1448400 -507.76625 -507.76625 2.445213e-07 -7.6559995e-07 -5.3275413e-07 2.031918e-06 -507.76625 0 1448500 -507.76625 -507.76625 1.5278772e-07 3.6987066e-07 1.2816891e-07 -3.9676413e-08 -507.76625 0 1448552 -507.76625 -507.76625 -3.1521543e-09 -4.337314e-09 -3.2843884e-09 -1.8347604e-09 -507.76625 0 Loop time of 1.57411 on 1 procs for 798 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.764247599 -507.766246907 -507.766246907 Force two-norm initial, final = 0.629151 5.66317e-12 Force max component initial, final = 0.572126 3.42452e-12 Final line search alpha, max atom move = 1 3.42452e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 85.30 Neigh | 0.047939 | 0.047939 | 0.047939 | 0.0 | 3.05 Comm | 0.024902 | 0.024902 | 0.024902 | 0.0 | 1.58 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1575 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448552 -507.69808 -507.69808 209.04475 -108.62124 100.90442 634.85108 -507.69808 0 1448600 -507.69953 -507.69953 -3.0591315 -9.438433 -2.3003189 2.5613575 -507.69953 0 1448700 -507.69958 -507.69958 2.018962 1.4009105 3.3538508 1.3021246 -507.69958 0 1448800 -507.69958 -507.69958 0.25056693 1.805677 -0.070508582 -0.98346769 -507.69958 0 1448900 -507.69958 -507.69958 -0.45634205 -0.32506537 -1.3602058 0.31624505 -507.69958 0 1449000 -507.69958 -507.69958 0.0047290162 -0.0062038471 0.010261114 0.010129782 -507.69958 0 1449100 -507.69958 -507.69958 0.0022124113 0.003088236 0.0013651974 0.0021838005 -507.69958 0 1449200 -507.69958 -507.69958 0.001900336 0.0022534106 0.0014640546 0.0019835428 -507.69958 0 1449300 -507.69958 -507.69958 -5.4039774e-07 -4.8686397e-05 -4.3966226e-05 9.1031429e-05 -507.69958 0 1449400 -507.69958 -507.69958 -2.1101434e-08 1.3725674e-07 -2.2623199e-07 2.5670947e-08 -507.69958 0 1449500 -507.69958 -507.69958 -1.2311878e-08 -3.6017413e-09 -5.6799334e-09 -2.7653958e-08 -507.69958 0 1449525 -507.69958 -507.69958 5.3913587e-09 4.4850425e-09 3.9873552e-09 7.7016784e-09 -507.69958 0 Loop time of 1.96325 on 1 procs for 973 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 = -507.698076075 -507.699580081 -507.699580081 Force two-norm initial, final = 0.537919 9.7465e-12 Force max component initial, final = 0.501204 6.08033e-12 Final line search alpha, max atom move = 1 6.08033e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6635 | 1.6635 | 1.6635 | 0.0 | 84.73 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 1.45 Comm | 0.077822 | 0.077822 | 0.077822 | 0.0 | 3.96 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.1922 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449525 -507.64731 -507.64731 200.99212 8.6687324 83.979877 510.32776 -507.64731 0 1449600 -507.64824 -507.64824 -8.7351989 -1.830698 51.115376 -75.490274 -507.64824 0 1449700 -507.64825 -507.64825 0.14798033 1.5878121 -2.7587407 1.6148695 -507.64825 0 1449800 -507.64825 -507.64825 0.028524625 -0.080629213 0.15154418 0.014658905 -507.64825 0 1449900 -507.64825 -507.64825 0.0038343218 0.023732105 -0.030888549 0.018659409 -507.64825 0 1450000 -507.64825 -507.64825 -4.1708498e-05 2.6661784e-05 3.6214984e-05 -0.00018800226 -507.64825 0 1450100 -507.64825 -507.64825 -4.6342023e-07 -2.4408422e-07 -8.6343333e-07 -2.8274312e-07 -507.64825 0 1450200 -507.64825 -507.64825 -1.0047853e-08 -5.2264223e-09 -1.9398613e-08 -5.5185225e-09 -507.64825 0 1450300 -507.64825 -507.64825 6.5598673e-09 4.4644346e-09 1.2863477e-08 2.3516899e-09 -507.64825 0 1450326 -507.64825 -507.64825 -1.5856527e-10 -1.2000435e-09 2.3369416e-09 -1.6125939e-09 -507.64825 0 Loop time of 1.4707 on 1 procs for 801 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 = -507.647311326 -507.648247141 -507.648247141 Force two-norm initial, final = 0.42528 3.73052e-12 Force max component initial, final = 0.402986 1.84576e-12 Final line search alpha, max atom move = 1 1.84576e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 86.75 Neigh | 0.051777 | 0.051777 | 0.051777 | 0.0 | 3.52 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 1.85 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1148 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450326 -507.61416 -507.61416 144.59357 41.54194 53.935585 338.3032 -507.61416 0 1450400 -507.61453 -507.61453 2.9202799 3.0366058 7.7103094 -1.9860755 -507.61453 0 1450500 -507.61454 -507.61454 0.21715636 0.47900881 -0.54739695 0.71985722 -507.61454 0 1450600 -507.61454 -507.61454 0.047958235 0.028687028 0.21369377 -0.098506092 -507.61454 0 1450700 -507.61454 -507.61454 -0.0010719297 -0.025918933 0.02864967 -0.0059465267 -507.61454 0 1450714 -507.61454 -507.61454 -0.0037888226 0.00017238791 -0.0060155452 -0.0055233105 -507.61454 0 Loop time of 0.68483 on 1 procs for 388 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.61416092 -507.614537062 -507.614537062 Force two-norm initial, final = 0.28146 8.33684e-06 Force max component initial, final = 0.267202 4.75196e-06 Final line search alpha, max atom move = 1 4.75196e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55213 | 0.55213 | 0.55213 | 0.0 | 80.62 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.89 Comm | 0.031293 | 0.031293 | 0.031293 | 0.0 | 4.57 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.07 Other | | 0.0742 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450714 -507.59839 -507.59839 48.801148 3.1418843 13.214384 130.04718 -507.59839 0 1450800 -507.59844 -507.59844 -0.75971669 -0.84751461 -0.83129294 -0.60034251 -507.59844 0 1450900 -507.59844 -507.59844 0.4806993 0.88456054 0.088490819 0.46904654 -507.59844 0 1451000 -507.59844 -507.59844 0.11627875 0.11896695 0.19622429 0.033645018 -507.59844 0 1451100 -507.59844 -507.59844 0.00084593438 -0.00090858103 -0.017697663 0.021144047 -507.59844 0 1451200 -507.59844 -507.59844 -1.4843727e-07 1.1215524e-05 7.223027e-06 -1.8883863e-05 -507.59844 0 1451300 -507.59844 -507.59844 -1.5888593e-08 -9.1692338e-09 -1.3849773e-07 1.0000118e-07 -507.59844 0 1451368 -507.59844 -507.59844 1.0631036e-08 7.6177117e-09 -5.9709474e-09 3.0246345e-08 -507.59844 0 Loop time of 1.18723 on 1 procs for 654 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 = -507.598389666 -507.598436194 -507.598436194 Force two-norm initial, final = 0.105373 2.55373e-11 Force max component initial, final = 0.102731 2.38932e-11 Final line search alpha, max atom move = 1 2.38932e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 88.19 Neigh | 0.010666 | 0.010666 | 0.010666 | 0.0 | 0.90 Comm | 0.036729 | 0.036729 | 0.036729 | 0.0 | 3.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.09195 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451368 -507.60017 -507.60017 -53.009239 -33.998667 -33.451938 -91.577113 -507.60017 0 1451400 -507.60028 -507.60028 -0.2820351 -2.9882572 -4.2071985 6.3493504 -507.60028 0 1451500 -507.60028 -507.60028 1.1455301 1.2637757 -0.0047891881 2.1776036 -507.60028 0 1451600 -507.60028 -507.60028 -1.6572529 -1.7772004 -0.48811764 -2.7064406 -507.60028 0 1451700 -507.60028 -507.60028 0.51114716 0.45622804 0.11879553 0.95841791 -507.60028 0 1451800 -507.60029 -507.60029 0.3608215 0.31199684 0.35689989 0.41356777 -507.60029 0 1451900 -507.60029 -507.60029 0.0038106692 0.00408128 0.0019989954 0.0053517322 -507.60029 0 1452000 -507.60029 -507.60029 4.4583756e-07 -2.7826027e-06 6.1050939e-06 -1.9849785e-06 -507.60029 0 1452100 -507.60029 -507.60029 -2.1861131e-08 5.6562908e-08 7.1941902e-08 -1.940882e-07 -507.60029 0 1452200 -507.60029 -507.60029 3.0008981e-08 -3.2802189e-07 2.2397767e-07 1.9407117e-07 -507.60029 0 1452300 -507.60029 -507.60029 -1.3301573e-08 -1.9708356e-08 -1.4030696e-08 -6.1656665e-09 -507.60029 0 1452317 -507.60029 -507.60029 -3.4951444e-09 -4.5099806e-09 -3.6516261e-09 -2.3238264e-09 -507.60029 0 Loop time of 1.53331 on 1 procs for 949 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 = -507.60017109 -507.60028512 -507.60028512 Force two-norm initial, final = 0.0939527 5.54141e-12 Force max component initial, final = 0.0723452 3.56269e-12 Final line search alpha, max atom move = 1 3.56269e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3212 | 1.3212 | 1.3212 | 0.0 | 86.17 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 1.74 Comm | 0.065781 | 0.065781 | 0.065781 | 0.0 | 4.29 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.07 Other | | 0.1184 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452317 -507.62086 -507.62086 -135.64482 -29.448831 -78.966512 -298.51913 -507.62086 0 1452400 -507.6214 -507.6214 11.633922 -1.8719074 7.8086336 28.96504 -507.6214 0 1452500 -507.62142 -507.62142 -6.8933233 -2.667624 -7.789863 -10.222483 -507.62142 0 1452600 -507.62142 -507.62142 -0.23976978 0.071655954 0.014338638 -0.80530392 -507.62142 0 1452700 -507.62142 -507.62142 -0.030898335 -0.032150491 -0.0050347386 -0.055509774 -507.62142 0 1452800 -507.62142 -507.62142 0.052282449 0.036368699 0.11857691 0.0019017364 -507.62142 0 1452900 -507.62142 -507.62142 -0.00020401033 -0.0013490178 0.0027495149 -0.0020125281 -507.62142 0 1453000 -507.62142 -507.62142 -0.0030021477 -0.0020025129 -0.0022664307 -0.0047374994 -507.62142 0 1453100 -507.62142 -507.62142 -1.2949572e-06 -7.3892572e-06 1.9536042e-07 3.3090251e-06 -507.62142 0 1453200 -507.62142 -507.62142 2.3280368e-09 1.8351543e-09 1.1458709e-10 5.034369e-09 -507.62142 0 1453235 -507.62142 -507.62142 2.3239601e-09 9.8318267e-09 -1.5098179e-09 -1.3501284e-09 -507.62142 0 Loop time of 1.43954 on 1 procs for 918 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 = -507.620860595 -507.621417541 -507.621417541 Force two-norm initial, final = 0.263074 8.06491e-12 Force max component initial, final = 0.235812 7.76544e-12 Final line search alpha, max atom move = 1 7.76544e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 84.75 Neigh | 0.057565 | 0.057565 | 0.057565 | 0.0 | 4.00 Comm | 0.04141 | 0.04141 | 0.04141 | 0.0 | 2.88 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.07 Other | | 0.1194 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453235 -507.66037 -507.66037 -158.75587 85.023203 -112.36218 -448.92864 -507.66037 0 1453300 -507.66146 -507.66146 -21.556648 -51.210188 3.9576113 -17.417366 -507.66146 0 1453400 -507.66151 -507.66151 -12.381992 -11.22244 -16.593658 -9.3298783 -507.66151 0 1453500 -507.66151 -507.66151 -0.21657745 4.0792433 -1.3974663 -3.3315094 -507.66151 0 1453600 -507.66151 -507.66151 -0.24419724 -3.1944121 0.80597486 1.6558456 -507.66151 0 1453700 -507.66151 -507.66151 -0.18700408 -0.19887409 -0.26046983 -0.10166832 -507.66151 0 1453800 -507.66151 -507.66151 0.077127355 0.10563178 0.07238452 0.053365766 -507.66151 0 1453900 -507.66151 -507.66151 -0.070178869 -0.12725487 -0.038913997 -0.04436774 -507.66151 0 1454000 -507.66151 -507.66151 -0.0009609157 -0.00074937363 -0.0026158599 0.00048248644 -507.66151 0 1454100 -507.66151 -507.66151 -5.7649495e-07 -4.6802551e-06 3.1693895e-06 -2.1861925e-07 -507.66151 0 1454200 -507.66151 -507.66151 5.1149908e-08 4.8073423e-08 4.5732222e-08 5.9644079e-08 -507.66151 0 1454300 -507.66151 -507.66151 9.4688082e-09 1.3188352e-08 1.2229556e-08 2.9885162e-09 -507.66151 0 1454314 -507.66151 -507.66151 -1.1224801e-09 -3.5114592e-09 -1.1986784e-11 1.5600587e-10 -507.66151 0 Loop time of 1.25317 on 1 procs for 1079 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 = -507.660368863 -507.661511493 -507.661511493 Force two-norm initial, final = 0.395181 3.15689e-12 Force max component initial, final = 0.354565 2.77269e-12 Final line search alpha, max atom move = 1 2.77269e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 83.57 Neigh | 0.070652 | 0.070652 | 0.070652 | 0.0 | 5.64 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 2.91 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.11 Other | | 0.09722 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454314 -507.71671 -507.71671 -159.84451 213.23291 -136.21427 -556.55218 -507.71671 0 1454400 -507.71844 -507.71844 -2.1601629 -3.3047293 -1.1239063 -2.0518531 -507.71844 0 1454500 -507.71844 -507.71844 0.18580025 1.8358207 -1.8213643 0.54294436 -507.71844 0 1454600 -507.71844 -507.71844 -0.012136912 -0.0047232486 -0.14164511 0.10995763 -507.71844 0 1454700 -507.71844 -507.71844 -0.0012804144 0.008080864 0.0049653358 -0.016887443 -507.71844 0 1454800 -507.71844 -507.71844 -8.6735825e-07 -1.438053e-07 5.3026065e-06 -7.7608759e-06 -507.71844 0 1454900 -507.71844 -507.71844 -2.9049155e-09 -7.3115878e-08 5.7519732e-08 6.8813995e-09 -507.71844 0 1455000 -507.71844 -507.71844 1.4187775e-08 5.3533825e-09 2.0210818e-09 3.518886e-08 -507.71844 0 1455066 -507.71844 -507.71844 -3.0032138e-10 -2.067604e-10 4.9670916e-10 -1.1909129e-09 -507.71844 0 Loop time of 0.994287 on 1 procs for 752 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 = -507.71670541 -507.718439372 -507.718439372 Force two-norm initial, final = 0.510029 1.74968e-12 Force max component initial, final = 0.439468 9.40382e-13 Final line search alpha, max atom move = 1 9.40382e-13 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82629 | 0.82629 | 0.82629 | 0.0 | 83.10 Neigh | 0.025435 | 0.025435 | 0.025435 | 0.0 | 2.56 Comm | 0.062572 | 0.062572 | 0.062572 | 0.0 | 6.29 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.0791 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455066 -507.78672 -507.78672 -128.89521 339.51685 -152.86245 -573.34003 -507.78672 0 1455100 -507.7883 -507.7883 13.290275 -0.34538119 55.955903 -15.739697 -507.7883 0 1455200 -507.78844 -507.78844 12.566245 -4.9647387 3.5801347 39.08334 -507.78844 0 1455300 -507.78847 -507.78847 5.1869737 2.7972453 -1.5665931 14.330269 -507.78847 0 1455400 -507.78847 -507.78847 0.19846815 1.4267798 2.6597832 -3.4911585 -507.78847 0 1455500 -507.78847 -507.78847 -0.11338666 -0.13144261 -0.0055371555 -0.20318021 -507.78847 0 1455600 -507.78847 -507.78847 -0.0059531774 0.0088575816 -0.06463652 0.037919406 -507.78847 0 1455700 -507.78847 -507.78847 0.021314558 0.022560456 0.020773934 0.020609283 -507.78847 0 1455800 -507.78847 -507.78847 5.1428341e-05 0.00016874613 0.00016398451 -0.00017844562 -507.78847 0 1455900 -507.78847 -507.78847 8.6022638e-07 8.3530501e-07 1.1010831e-06 6.4429098e-07 -507.78847 0 1455992 -507.78847 -507.78847 6.4695019e-08 5.6397189e-08 8.6760591e-08 5.0927276e-08 -507.78847 0 Loop time of 1.9759 on 1 procs for 926 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.786716833 -507.788469022 -507.788469022 Force two-norm initial, final = 0.565626 9.15276e-11 Force max component initial, final = 0.452612 6.84838e-11 Final line search alpha, max atom move = 1 6.84838e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 81.34 Neigh | 0.17229 | 0.17229 | 0.17229 | 0.0 | 8.72 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 2.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.145 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 284 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455992 -507.86023 -507.86023 28.027856 584.88628 -132.59425 -368.20846 -507.86023 0 1456000 -507.86076 -507.86076 -18.270857 -8.7863915 -3.0571099 -42.96907 -507.86076 0 1456100 -507.86097 -507.86097 6.9079057 18.494859 1.8108527 0.41800541 -507.86097 0 1456200 -507.86097 -507.86097 -2.0611047 -2.6941014 1.4122203 -4.9014329 -507.86097 0 1456300 -507.86097 -507.86097 -0.095472027 0.59870293 -2.0032865 1.1181675 -507.86097 0 1456400 -507.86097 -507.86097 0.038872608 -0.1443839 0.16255627 0.098445457 -507.86097 0 1456500 -507.86097 -507.86097 0.0044379532 -0.0081147324 0.015081991 0.0063466012 -507.86097 0 1456600 -507.86097 -507.86097 8.0367444e-05 -7.8490057e-05 0.00033291363 -1.3321247e-05 -507.86097 0 1456700 -507.86097 -507.86097 -5.5234941e-07 2.9663067e-05 -5.7499224e-06 -2.5570193e-05 -507.86097 0 1456800 -507.86097 -507.86097 2.9349352e-08 3.9113663e-08 2.9645219e-08 1.9289174e-08 -507.86097 0 1456882 -507.86097 -507.86097 -2.5727172e-09 -1.110842e-09 -2.7497081e-09 -3.8576014e-09 -507.86097 0 Loop time of 1.18184 on 1 procs for 890 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 = -507.86023299 -507.860974557 -507.860974557 Force two-norm initial, final = 0.566122 5.93207e-12 Force max component initial, final = 0.461631 3.04507e-12 Final line search alpha, max atom move = 1 3.04507e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98191 | 0.98191 | 0.98191 | 0.0 | 83.08 Neigh | 0.021248 | 0.021248 | 0.021248 | 0.0 | 1.80 Comm | 0.029425 | 0.029425 | 0.029425 | 0.0 | 2.49 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.09 Other | | 0.148 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456882 -507.92443 -507.92443 123.88753 709.71002 -94.747547 -243.29988 -507.92443 0 1456900 -507.92475 -507.92475 -38.066122 -95.520584 17.781899 -36.45968 -507.92475 0 1457000 -507.92479 -507.92479 -0.33430543 1.5020755 -2.8219744 0.31698255 -507.92479 0 1457100 -507.92479 -507.92479 -2.0722032 -1.2628948 -2.195564 -2.7581507 -507.92479 0 1457200 -507.92479 -507.92479 -1.2805255 -1.2603237 -0.84234834 -1.7389044 -507.92479 0 1457300 -507.92479 -507.92479 -0.0034378765 0.0037267871 0.0040180296 -0.018058446 -507.92479 0 1457353 -507.92479 -507.92479 0.021918708 0.015850341 0.027606409 0.022299373 -507.92479 0 Loop time of 1.06375 on 1 procs for 471 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 = -507.924432016 -507.924789981 -507.924789981 Force two-norm initial, final = 0.600492 3.0721e-05 Force max component initial, final = 0.560118 2.17908e-05 Final line search alpha, max atom move = 1 2.17908e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92721 | 0.92721 | 0.92721 | 0.0 | 87.16 Neigh | 0.015439 | 0.015439 | 0.015439 | 0.0 | 1.45 Comm | 0.030723 | 0.030723 | 0.030723 | 0.0 | 2.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.05 Other | | 0.08975 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457353 -507.97484 -507.97484 139.80641 704.92498 -64.401875 -221.10389 -507.97484 0 1457400 -507.97514 -507.97514 -6.6846879 -12.921905 -15.212795 8.0806363 -507.97514 0 1457500 -507.97515 -507.97515 0.93736566 4.064884 2.5854789 -3.8382659 -507.97515 0 1457600 -507.97515 -507.97515 -0.70059354 -0.32621033 0.57195977 -2.3475301 -507.97515 0 1457700 -507.97515 -507.97515 -0.90597729 -1.418806 -1.0313995 -0.26772632 -507.97515 0 1457800 -507.97515 -507.97515 0.024821212 0.018061274 0.026055841 0.030346522 -507.97515 0 1457900 -507.97515 -507.97515 -0.00093097756 -0.001360409 -0.00088605551 -0.00054646814 -507.97515 0 1458000 -507.97515 -507.97515 2.6512484e-06 2.2131697e-06 2.7516301e-06 2.9889453e-06 -507.97515 0 1458010 -507.97515 -507.97515 -4.0218022e-06 2.0915551e-06 -7.7454143e-06 -6.4115474e-06 -507.97515 0 Loop time of 1.3668 on 1 procs for 657 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 = -507.974841433 -507.975154988 -507.975154988 Force two-norm initial, final = 0.588181 8.20518e-09 Force max component initial, final = 0.556354 6.11388e-09 Final line search alpha, max atom move = 1 6.11388e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1507 | 1.1507 | 1.1507 | 0.0 | 84.19 Neigh | 0.094072 | 0.094072 | 0.094072 | 0.0 | 6.88 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 1.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.09873 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458010 -508.01102 -508.01102 127.72558 633.00986 -47.715304 -202.11781 -508.01102 0 1458100 -508.0113 -508.0113 22.151726 19.555608 17.778934 29.120636 -508.0113 0 1458200 -508.01131 -508.01131 -0.18111735 -0.33295102 -0.68653752 0.4761365 -508.01131 0 1458300 -508.01131 -508.01131 0.14787907 0.085764712 0.14891838 0.20895411 -508.01131 0 1458400 -508.01131 -508.01131 -0.00019079596 5.42269e-05 1.4233611e-05 -0.00064084838 -508.01131 0 1458500 -508.01131 -508.01131 -0.00018910952 -0.00019169943 -0.00014045726 -0.00023517187 -508.01131 0 1458600 -508.01131 -508.01131 -9.485518e-09 -1.5755394e-08 -5.0555982e-08 3.7854822e-08 -508.01131 0 1458630 -508.01131 -508.01131 1.0873432e-08 -2.7019838e-10 3.7157992e-08 -4.2674973e-09 -508.01131 0 Loop time of 0.908018 on 1 procs for 620 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 = -508.011021069 -508.011305395 -508.011305395 Force two-norm initial, final = 0.52877 3.08029e-11 Force max component initial, final = 0.499611 2.93311e-11 Final line search alpha, max atom move = 1 2.93311e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73288 | 0.73288 | 0.73288 | 0.0 | 80.71 Neigh | 0.065951 | 0.065951 | 0.065951 | 0.0 | 7.26 Comm | 0.039598 | 0.039598 | 0.039598 | 0.0 | 4.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Other | | 0.06875 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 129 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 : 1458630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458630 -508.03295 -508.03295 110.77216 506.05135 -43.772983 -129.96189 -508.03295 0 1458700 -508.03309 -508.03309 -5.5458624 0.64659975 -6.2744467 -11.00974 -508.03309 0 1458800 -508.03309 -508.03309 0.82683916 1.248474 0.41783125 0.81421222 -508.03309 0 1458900 -508.03309 -508.03309 -0.14260098 0.68312102 -0.80647364 -0.30445033 -508.03309 0 1459000 -508.03309 -508.03309 -0.0090283467 -0.17141534 0.12305182 0.021278479 -508.03309 0 1459100 -508.03309 -508.03309 -0.0023660881 -0.0030251811 -0.0018455286 -0.0022275546 -508.03309 0 1459200 -508.03309 -508.03309 -0.00024541931 -0.00021979069 -0.0004370106 -7.9456625e-05 -508.03309 0 1459300 -508.03309 -508.03309 -7.6179664e-08 2.0733415e-06 -3.249798e-06 9.4791743e-07 -508.03309 0 1459400 -508.03309 -508.03309 -4.8864553e-09 -1.0376294e-08 -8.6377152e-10 -3.4193005e-09 -508.03309 0 1459482 -508.03309 -508.03309 1.8069791e-09 -2.5820201e-11 1.5432626e-09 3.9034948e-09 -508.03309 0 Loop time of 1.6829 on 1 procs for 852 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 = -508.032953061 -508.033093962 -508.033093962 Force two-norm initial, final = 0.415486 3.5753e-12 Force max component initial, final = 0.399416 3.08135e-12 Final line search alpha, max atom move = 1 3.08135e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 83.08 Neigh | 0.062431 | 0.062431 | 0.062431 | 0.0 | 3.71 Comm | 0.035098 | 0.035098 | 0.035098 | 0.0 | 2.09 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.1862 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459482 -508.03922 -508.03922 85.38337 298.4256 -56.898662 14.623169 -508.03922 0 1459500 -508.03924 -508.03924 1.3684529 0.21591347 4.5958647 -0.70641947 -508.03924 0 1459600 -508.03925 -508.03925 2.2487444 -0.044916843 4.0836059 2.7075441 -508.03925 0 1459700 -508.03925 -508.03925 -0.26364079 -1.2138892 0.63270926 -0.20974242 -508.03925 0 1459800 -508.03925 -508.03925 -0.12441701 -0.28305501 -0.12423144 0.034035431 -508.03925 0 1459900 -508.03925 -508.03925 0.0006968328 -0.00097344721 -0.0029511824 0.006015128 -508.03925 0 1460000 -508.03925 -508.03925 -0.00010117896 -0.00076657692 9.3162961e-06 0.00045372374 -508.03925 0 1460100 -508.03925 -508.03925 8.0226496e-05 5.0656572e-06 0.00013038171 0.00010523212 -508.03925 0 1460200 -508.03925 -508.03925 -1.3884348e-05 -1.4454605e-05 -1.3728145e-05 -1.3470295e-05 -508.03925 0 1460300 -508.03925 -508.03925 8.4087618e-08 6.4946605e-08 2.5399373e-07 -6.6677477e-08 -508.03925 0 1460385 -508.03925 -508.03925 8.736264e-09 1.1251839e-08 5.1919802e-09 9.7649727e-09 -508.03925 0 Loop time of 1.28174 on 1 procs for 903 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 = -508.039217419 -508.039246056 -508.039246056 Force two-norm initial, final = 0.240541 1.2753e-11 Force max component initial, final = 0.235548 8.88048e-12 Final line search alpha, max atom move = 1 8.88048e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 89.27 Neigh | 0.0025351 | 0.0025351 | 0.0025351 | 0.0 | 0.20 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 3.08 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.09442 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460385 -508.02803 -508.02803 75.014877 77.010752 -68.786516 216.82039 -508.02803 0 1460400 -508.02825 -508.02825 -3.0943043 -2.6841527 -0.32580978 -6.2729506 -508.02825 0 1460500 -508.0283 -508.0283 -0.56081049 -1.2013967 -0.32411423 -0.15692057 -508.0283 0 1460600 -508.0283 -508.0283 -0.35285194 0.017590255 -0.73517096 -0.34097511 -508.0283 0 1460700 -508.0283 -508.0283 -0.43071461 -0.95255491 0.42389992 -0.76348883 -508.0283 0 1460800 -508.0283 -508.0283 0.057771939 -0.14641345 0.054442609 0.26528666 -508.0283 0 1460900 -508.0283 -508.0283 -0.00022745071 -0.0030801879 0.00048703801 0.0019107977 -508.0283 0 1461000 -508.0283 -508.0283 -8.8644929e-07 1.4642007e-06 -1.4369037e-07 -3.9798582e-06 -508.0283 0 1461100 -508.0283 -508.0283 -4.0442013e-07 -3.3361013e-07 -6.2833951e-07 -2.5131076e-07 -508.0283 0 1461161 -508.0283 -508.0283 2.4743074e-09 1.2879909e-08 -6.0257053e-09 5.6871873e-10 -508.0283 0 Loop time of 0.900725 on 1 procs for 776 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 = -508.028027344 -508.028298819 -508.028298819 Force two-norm initial, final = 0.200635 1.59963e-11 Force max component initial, final = 0.171146 1.01674e-11 Final line search alpha, max atom move = 1 1.01674e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79804 | 0.79804 | 0.79804 | 0.0 | 88.60 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 1.21 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 2.49 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.06843 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461161 -507.99937 -507.99937 81.016344 -106.03586 -62.547347 411.63223 -507.99937 0 1461200 -508.00017 -508.00017 -7.9979126 -38.41723 -51.844937 66.268429 -508.00017 0 1461300 -508.00021 -508.00021 -2.4121809 -3.2265613 -3.6916847 -0.31829658 -508.00021 0 1461400 -508.00021 -508.00021 -0.010461538 0.31565669 -0.61089701 0.2638557 -508.00021 0 1461500 -508.00021 -508.00021 -0.00077284743 -0.0017592471 0.0011604233 -0.0017197185 -508.00021 0 1461600 -508.00021 -508.00021 2.3823211e-07 9.0338069e-06 1.4966744e-05 -2.3285855e-05 -508.00021 0 1461662 -508.00021 -508.00021 7.6605086e-08 6.9660516e-08 7.9489933e-08 8.0664808e-08 -508.00021 0 Loop time of 0.76227 on 1 procs for 501 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 = -507.999374139 -508.000210873 -508.000210873 Force two-norm initial, final = 0.358591 1.38596e-10 Force max component initial, final = 0.324948 6.36736e-11 Final line search alpha, max atom move = 1 6.36736e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65949 | 0.65949 | 0.65949 | 0.0 | 86.52 Neigh | 0.023259 | 0.023259 | 0.023259 | 0.0 | 3.05 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 4.25 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.04647 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461662 -507.95423 -507.95423 55.013963 -284.25203 -56.698161 505.99208 -507.95423 0 1461700 -507.95537 -507.95537 -3.3285639 4.7770313 -2.8171625 -11.945561 -507.95537 0 1461800 -507.9554 -507.9554 -0.95906217 -0.32786925 -1.5474118 -1.0019055 -507.9554 0 1461900 -507.9554 -507.9554 -0.081176226 -2.283441 2.944379 -0.90446675 -507.9554 0 1462000 -507.9554 -507.9554 -0.09514222 -0.077728898 -0.15313666 -0.054561106 -507.9554 0 1462100 -507.9554 -507.9554 7.212039e-06 -5.3019163e-05 -7.6453541e-05 0.00015110882 -507.9554 0 1462200 -507.9554 -507.9554 1.1285884e-06 9.7113804e-08 2.032037e-06 1.2566145e-06 -507.9554 0 1462300 -507.9554 -507.9554 1.6986094e-08 4.469402e-08 3.2421629e-08 -2.6157368e-08 -507.9554 0 1462400 -507.9554 -507.9554 -6.2582041e-09 -5.1961391e-08 1.3375897e-08 1.9810882e-08 -507.9554 0 1462471 -507.9554 -507.9554 -4.1525291e-09 -1.1440749e-08 -5.2933924e-09 4.2765535e-09 -507.9554 0 Loop time of 1.70027 on 1 procs for 809 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 = -507.954230388 -507.955404108 -507.955404108 Force two-norm initial, final = 0.481495 1.11144e-11 Force max component initial, final = 0.399486 9.03494e-12 Final line search alpha, max atom move = 1 9.03494e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4789 | 1.4789 | 1.4789 | 0.0 | 86.98 Neigh | 0.036538 | 0.036538 | 0.036538 | 0.0 | 2.15 Comm | 0.0574 | 0.0574 | 0.0574 | 0.0 | 3.38 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1262 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462471 -507.89274 -507.89274 -7.63777 -453.99746 -61.08423 492.16838 -507.89274 0 1462500 -507.89376 -507.89376 -16.404827 -17.354647 -23.226166 -8.6336704 -507.89376 0 1462600 -507.89382 -507.89382 -1.8156071 -1.3099607 -1.5780998 -2.5587609 -507.89382 0 1462700 -507.89382 -507.89382 0.24667873 0.3013016 0.24773495 0.19099963 -507.89382 0 1462800 -507.89382 -507.89382 -0.59353404 -0.57696013 -0.48267255 -0.72096946 -507.89382 0 1462900 -507.89382 -507.89382 0.0053806753 0.0061040531 0.0041836455 0.0058543272 -507.89382 0 1463000 -507.89382 -507.89382 4.1610166e-06 2.3668166e-06 5.8137722e-06 4.3024609e-06 -507.89382 0 1463100 -507.89382 -507.89382 -2.1932292e-10 1.4407652e-07 5.9847316e-08 -2.0458181e-07 -507.89382 0 1463168 -507.89382 -507.89382 -7.6987154e-09 -7.6810724e-09 -7.1902517e-09 -8.2248221e-09 -507.89382 0 Loop time of 1.50821 on 1 procs for 697 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 = -507.892737603 -507.893823148 -507.893823148 Force two-norm initial, final = 0.548827 1.25447e-11 Force max component initial, final = 0.388617 6.49333e-12 Final line search alpha, max atom move = 1 6.49333e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 82.21 Neigh | 0.03058 | 0.03058 | 0.03058 | 0.0 | 2.03 Comm | 0.089161 | 0.089161 | 0.089161 | 0.0 | 5.91 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.013442 | 0.013442 | 0.013442 | 0.0 | 0.89 Other | | 0.135 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463168 -507.81513 -507.81513 -70.761321 -596.23827 -75.555887 459.5102 -507.81513 0 1463200 -507.81604 -507.81604 -13.202603 -7.5049834 -27.877752 -4.225074 -507.81604 0 1463300 -507.8161 -507.8161 -0.96335509 -2.3586852 -1.5611529 1.0297728 -507.8161 0 1463400 -507.8161 -507.8161 -0.67820097 -0.17125843 -1.0111654 -0.85217904 -507.8161 0 1463500 -507.8161 -507.8161 -0.60417427 -0.91705585 -0.76479147 -0.1306755 -507.8161 0 1463600 -507.8161 -507.8161 0.001168856 0.026156979 -0.011753537 -0.010896874 -507.8161 0 1463700 -507.8161 -507.8161 5.9867537e-06 -3.8608505e-05 6.5226926e-06 5.0046074e-05 -507.8161 0 1463800 -507.8161 -507.8161 2.2322114e-07 -2.4662516e-07 1.1775443e-06 -2.6125572e-07 -507.8161 0 1463900 -507.8161 -507.8161 1.9682485e-08 8.8169489e-08 -2.677718e-08 -2.3448534e-09 -507.8161 0 1464000 -507.8161 -507.8161 -1.4982299e-09 -2.539148e-09 -2.4275724e-10 -1.7127844e-09 -507.8161 0 1464052 -507.8161 -507.8161 1.8774163e-09 4.7817099e-09 -1.5978851e-09 2.448424e-09 -507.8161 0 Loop time of 1.66385 on 1 procs for 884 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 = -507.815128549 -507.816103638 -507.816103638 Force two-norm initial, final = 0.612032 6.87804e-12 Force max component initial, final = 0.470822 3.77693e-12 Final line search alpha, max atom move = 1 3.77693e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 83.60 Neigh | 0.082427 | 0.082427 | 0.082427 | 0.0 | 4.95 Comm | 0.041338 | 0.041338 | 0.041338 | 0.0 | 2.48 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0098119 | 0.0098119 | 0.0098119 | 0.0 | 0.59 Other | | 0.139 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464052 -507.72472 -507.72472 -70.718098 -650.36685 -87.209166 525.42172 -507.72472 0 1464100 -507.72597 -507.72597 -31.728309 -31.187714 -6.9906548 -57.006558 -507.72597 0 1464200 -507.72603 -507.72603 -1.5784457 -1.0629663 -1.6274516 -2.0449193 -507.72603 0 1464300 -507.72603 -507.72603 0.19349263 -0.049092135 -0.070759542 0.70032958 -507.72603 0 1464400 -507.72603 -507.72603 0.16538564 0.20788363 0.50933735 -0.22106405 -507.72603 0 1464500 -507.72603 -507.72603 0.08041942 0.42704616 0.1903875 -0.3761754 -507.72603 0 1464600 -507.72603 -507.72603 -0.085313898 0.068108868 -0.068546081 -0.25550448 -507.72603 0 1464700 -507.72603 -507.72603 -0.032551944 -0.038656872 -0.038256035 -0.020742926 -507.72603 0 1464701 -507.72603 -507.72603 0.014668089 0.0087699216 0.010173508 0.025060837 -507.72603 0 Loop time of 1.19873 on 1 procs for 649 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.724718342 -507.726028444 -507.726028444 Force two-norm initial, final = 0.681054 3.57614e-05 Force max component initial, final = 0.513578 1.97861e-05 Final line search alpha, max atom move = 1 1.97861e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 89.31 Neigh | 0.040711 | 0.040711 | 0.040711 | 0.0 | 3.40 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 1.66 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.06671 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464701 -507.63037 -507.63037 18.751311 -575.81151 -77.087217 709.15266 -507.63037 0 1464800 -507.63275 -507.63275 -0.85361816 0.27160262 -2.9223022 0.089845116 -507.63275 0 1464900 -507.63276 -507.63276 0.42189458 0.46388298 -0.73184898 1.5336497 -507.63276 0 1465000 -507.63276 -507.63276 -0.32467989 -0.3567649 0.34047928 -0.95775406 -507.63276 0 1465100 -507.63276 -507.63276 -0.17599213 -0.42529716 -0.44755669 0.34487748 -507.63276 0 1465200 -507.63276 -507.63276 0.013427635 -0.021043676 0.017444069 0.043882512 -507.63276 0 1465300 -507.63276 -507.63276 -0.020196397 -0.11132507 -0.029143376 0.079879254 -507.63276 0 1465400 -507.63276 -507.63276 -0.01582122 -0.0057195549 -0.065932883 0.024188778 -507.63276 0 1465500 -507.63276 -507.63276 -9.7296751e-07 7.6673685e-07 -2.5633246e-06 -1.1223148e-06 -507.63276 0 1465600 -507.63276 -507.63276 -1.7823937e-08 9.1758804e-08 -7.6250104e-08 -6.8980512e-08 -507.63276 0 1465680 -507.63276 -507.63276 -1.356557e-08 -2.0002088e-08 -8.1456833e-09 -1.2548939e-08 -507.63276 0 Loop time of 1.18098 on 1 procs for 979 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 = -507.630371211 -507.63275668 -507.63275668 Force two-norm initial, final = 0.751402 2.12065e-11 Force max component initial, final = 0.560028 1.5802e-11 Final line search alpha, max atom move = 1 1.5802e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 86.54 Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 1.61 Comm | 0.029279 | 0.029279 | 0.029279 | 0.0 | 2.48 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.08 Other | | 0.1095 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465680 -507.54306 -507.54306 46.793958 -523.64287 -80.688852 744.7136 -507.54306 0 1465700 -507.54541 -507.54541 21.596787 -8.0217156 64.373298 8.43878 -507.54541 0 1465800 -507.54566 -507.54566 1.1653481 -9.4292049 8.3563442 4.5689051 -507.54566 0 1465900 -507.54567 -507.54567 -0.16085463 0.067142977 -1.6236553 1.0739485 -507.54567 0 1466000 -507.54567 -507.54567 0.0015063605 0.00075779537 2.8320785e-05 0.0037329653 -507.54567 0 1466100 -507.54567 -507.54567 -5.775597e-08 -1.5179524e-06 1.3622056e-06 -1.752116e-08 -507.54567 0 1466172 -507.54567 -507.54567 -2.2052927e-07 -1.4906103e-07 -2.9964769e-07 -2.1287909e-07 -507.54567 0 Loop time of 0.620128 on 1 procs for 492 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 = -507.54305686 -507.545667071 -507.545667071 Force two-norm initial, final = 0.751976 3.14619e-10 Force max component initial, final = 0.588207 2.36706e-10 Final line search alpha, max atom move = 1 2.36706e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52531 | 0.52531 | 0.52531 | 0.0 | 84.71 Neigh | 0.026953 | 0.026953 | 0.026953 | 0.0 | 4.35 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 2.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.08 Other | | 0.05103 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466172 -507.46584 -507.46584 26.592201 -468.98358 -86.092099 634.85228 -507.46584 0 1466200 -507.46763 -507.46763 -21.430898 -23.686643 -32.299169 -8.3068815 -507.46763 0 1466300 -507.46776 -507.46776 0.88718946 0.41693028 1.2032482 1.0413899 -507.46776 0 1466400 -507.46776 -507.46776 -0.15265809 -0.088841641 0.36012827 -0.72926088 -507.46776 0 1466500 -507.46776 -507.46776 0.30928538 0.18583813 0.12599457 0.61602343 -507.46776 0 1466600 -507.46776 -507.46776 0.0061107615 0.0026808106 -0.061842455 0.077493929 -507.46776 0 1466700 -507.46776 -507.46776 -0.04036713 -0.058584294 -0.030323366 -0.032193729 -507.46776 0 1466800 -507.46776 -507.46776 -0.00096926392 -0.0027641547 0.0042922858 -0.0044359228 -507.46776 0 1466900 -507.46776 -507.46776 0.00011843711 6.1835256e-05 0.00010717931 0.00018629677 -507.46776 0 1466908 -507.46776 -507.46776 -4.7229367e-06 -0.00018575139 0.00015980956 1.1773013e-05 -507.46776 0 Loop time of 0.998406 on 1 procs for 736 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 = -507.465842682 -507.467756365 -507.467756365 Force two-norm initial, final = 0.652856 4.17111e-07 Force max component initial, final = 0.501534 1.46791e-07 Final line search alpha, max atom move = 1 1.46791e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85421 | 0.85421 | 0.85421 | 0.0 | 85.56 Neigh | 0.030748 | 0.030748 | 0.030748 | 0.0 | 3.08 Comm | 0.034177 | 0.034177 | 0.034177 | 0.0 | 3.42 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.07837 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466908 -507.40018 -507.40018 40.795438 -327.87257 -75.676997 525.93587 -507.40018 0 1467000 -507.40148 -507.40148 -5.3459775 -5.2077032 12.994385 -23.824615 -507.40148 0 1467100 -507.40148 -507.40148 -0.85275171 -0.45626024 -1.2769173 -0.82507758 -507.40148 0 1467200 -507.40148 -507.40148 0.0008570282 0.0013397688 -0.00011209287 0.0013434087 -507.40148 0 1467300 -507.40148 -507.40148 -1.0060794e-06 -5.159358e-06 8.4540398e-06 -6.3129201e-06 -507.40148 0 1467400 -507.40148 -507.40148 1.1506762e-07 1.0193342e-07 2.3509656e-07 8.1728928e-09 -507.40148 0 1467500 -507.40148 -507.40148 2.2936331e-09 7.3721938e-09 -6.4320493e-09 5.9407547e-09 -507.40148 0 1467600 -507.40148 -507.40148 -2.0850122e-09 -8.3384953e-10 -2.3494833e-09 -3.0717037e-09 -507.40148 0 1467607 -507.40148 -507.40148 6.2519231e-09 1.564755e-08 3.6103381e-09 -5.0211871e-10 -507.40148 0 Loop time of 1.12778 on 1 procs for 699 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.400178405 -507.401484549 -507.401484549 Force two-norm initial, final = 0.515642 1.27873e-11 Force max component initial, final = 0.415562 1.23668e-11 Final line search alpha, max atom move = 1 1.23668e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92129 | 0.92129 | 0.92129 | 0.0 | 81.69 Neigh | 0.019194 | 0.019194 | 0.019194 | 0.0 | 1.70 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 3.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0074029 | 0.0074029 | 0.0074029 | 0.0 | 0.66 Other | | 0.1376 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467607 -507.34908 -507.34908 69.374728 -153.19392 -58.166894 419.48499 -507.34908 0 1467700 -507.34988 -507.34988 -1.2698415 -1.0364993 0.7204114 -3.4934366 -507.34988 0 1467800 -507.34988 -507.34988 0.76034527 0.49256087 0.91342356 0.87505139 -507.34988 0 1467900 -507.34988 -507.34988 0.020233229 -0.75502721 0.73585972 0.079867181 -507.34988 0 1468000 -507.34988 -507.34988 -0.0089540017 5.4524681e-05 -0.009232315 -0.017684215 -507.34988 0 1468100 -507.34988 -507.34988 -0.0015668817 -0.0067243895 -0.0034120337 0.005435778 -507.34988 0 1468200 -507.34988 -507.34988 -4.8149184e-05 -7.1593615e-05 -3.7210262e-05 -3.5643675e-05 -507.34988 0 1468300 -507.34988 -507.34988 -2.3684305e-07 -1.6308161e-07 -1.9886862e-07 -3.4857891e-07 -507.34988 0 1468400 -507.34988 -507.34988 -4.6820666e-11 -2.5484227e-09 -4.3302427e-10 2.840985e-09 -507.34988 0 1468500 -507.34988 -507.34988 3.7743909e-09 9.7200119e-10 5.1378183e-09 5.2133533e-09 -507.34988 0 1468518 -507.34988 -507.34988 1.0852675e-09 1.7877749e-09 4.5149318e-10 1.0165346e-09 -507.34988 0 Loop time of 2.16369 on 1 procs for 911 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 = -507.349079949 -507.349883433 -507.349883433 Force two-norm initial, final = 0.374501 2.19138e-12 Force max component initial, final = 0.331505 1.41307e-12 Final line search alpha, max atom move = 1 1.41307e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8849 | 1.8849 | 1.8849 | 0.0 | 87.11 Neigh | 0.045162 | 0.045162 | 0.045162 | 0.0 | 2.09 Comm | 0.046238 | 0.046238 | 0.046238 | 0.0 | 2.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.05 Other | | 0.1862 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468518 -507.31476 -507.31476 86.577632 -13.279055 -35.108434 308.12038 -507.31476 0 1468600 -507.31515 -507.31515 -4.1129881 -4.3093929 -8.8995811 0.87000954 -507.31515 0 1468700 -507.31515 -507.31515 0.14359787 0.64203737 -0.39631481 0.18507104 -507.31515 0 1468800 -507.31515 -507.31515 -0.29618955 -0.38319029 -0.046438166 -0.45894018 -507.31515 0 1468900 -507.31515 -507.31515 -0.00039172865 0.019461917 -0.020228961 -0.00040814195 -507.31515 0 1469000 -507.31515 -507.31515 -0.00062767419 -0.00027253913 -0.0010136444 -0.00059683901 -507.31515 0 1469100 -507.31515 -507.31515 7.1809587e-07 8.8446957e-07 6.3594752e-07 6.3387052e-07 -507.31515 0 1469200 -507.31515 -507.31515 5.394394e-08 1.23853e-08 8.1103729e-08 6.834279e-08 -507.31515 0 1469232 -507.31515 -507.31515 3.3870362e-09 1.6612882e-09 4.9952263e-09 3.504594e-09 -507.31515 0 Loop time of 1.62911 on 1 procs for 714 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.314756186 -507.315150243 -507.315150243 Force two-norm initial, final = 0.257628 5.18876e-12 Force max component initial, final = 0.243536 3.94874e-12 Final line search alpha, max atom move = 1 3.94874e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4019 | 1.4019 | 1.4019 | 0.0 | 86.06 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 1.21 Comm | 0.064616 | 0.064616 | 0.064616 | 0.0 | 3.97 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1419 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469232 -507.29739 -507.29739 61.22959 25.832409 -12.011595 169.86796 -507.29739 0 1469300 -507.29748 -507.29748 -0.080307067 3.7742986 -1.2987995 -2.7164203 -507.29748 0 1469400 -507.29748 -507.29748 0.41805422 0.62500013 0.56671004 0.062452505 -507.29748 0 1469500 -507.29748 -507.29748 0.15855181 -0.051518372 -0.28679675 0.81397055 -507.29748 0 1469600 -507.29748 -507.29748 -0.0052467427 0.0010006027 -0.014588042 -0.002152789 -507.29748 0 1469700 -507.29748 -507.29748 1.2747048e-05 0.00032853176 -0.00048074287 0.00019045225 -507.29748 0 1469800 -507.29748 -507.29748 3.6807877e-07 -4.6242313e-06 -4.2268548e-06 9.9553224e-06 -507.29748 0 1469900 -507.29748 -507.29748 -1.9479273e-06 -5.1875984e-06 7.9336331e-08 -7.355198e-07 -507.29748 0 1470000 -507.29748 -507.29748 -1.1924091e-08 4.8891673e-08 -1.1426447e-07 2.9600519e-08 -507.29748 0 1470015 -507.29748 -507.29748 1.6423214e-08 1.6417321e-08 2.1361002e-08 1.1491319e-08 -507.29748 0 Loop time of 0.979601 on 1 procs for 783 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 = -507.297385831 -507.297480545 -507.297480545 Force two-norm initial, final = 0.140516 2.80187e-11 Force max component initial, final = 0.134281 1.68874e-11 Final line search alpha, max atom move = 1 1.68874e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85416 | 0.85416 | 0.85416 | 0.0 | 87.19 Neigh | 0.010112 | 0.010112 | 0.010112 | 0.0 | 1.03 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 2.36 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.09125 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470015 -507.2965 -507.2965 26.142414 49.300132 8.0871438 21.039965 -507.2965 0 1470100 -507.29652 -507.29652 -1.6018301 -0.68343779 -1.2580119 -2.8640407 -507.29652 0 1470200 -507.29652 -507.29652 -0.3536492 -0.4069374 -0.38085799 -0.27315222 -507.29652 0 1470300 -507.29652 -507.29652 -0.028100122 -0.44358052 -0.076727683 0.43600784 -507.29652 0 1470400 -507.29652 -507.29652 -0.0061673282 -0.015705225 -0.019162179 0.01636542 -507.29652 0 1470500 -507.29652 -507.29652 0.00087305962 0.00085277544 -0.00025822099 0.0020246244 -507.29652 0 1470600 -507.29652 -507.29652 -0.00015137365 0.00098195291 0.00082047495 -0.0022565488 -507.29652 0 1470700 -507.29652 -507.29652 -6.7934449e-06 -3.4386788e-05 3.7578541e-06 1.0248599e-05 -507.29652 0 1470800 -507.29652 -507.29652 1.5178193e-08 -7.7930661e-09 3.4454242e-08 1.8873402e-08 -507.29652 0 1470900 -507.29652 -507.29652 -3.3327358e-09 1.5282641e-10 -2.4670311e-09 -7.6840028e-09 -507.29652 0 1470947 -507.29652 -507.29652 6.3426209e-09 1.5189849e-08 -7.793839e-09 1.1631853e-08 -507.29652 0 Loop time of 1.48328 on 1 procs for 932 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 = -507.296504462 -507.296520528 -507.296520528 Force two-norm initial, final = 0.0470351 1.77569e-11 Force max component initial, final = 0.0389752 1.20086e-11 Final line search alpha, max atom move = 1 1.20086e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 83.81 Neigh | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.11 Comm | 0.056851 | 0.056851 | 0.056851 | 0.0 | 3.83 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.07 Other | | 0.1804 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470947 -507.3136 -507.3136 -16.496008 66.041195 24.060068 -139.58929 -507.3136 0 1471000 -507.31379 -507.31379 -12.993765 -10.052888 -12.678939 -16.249469 -507.31379 0 1471100 -507.31379 -507.31379 -0.12439294 -1.2685605 0.58809126 0.30729043 -507.31379 0 1471200 -507.31379 -507.31379 -0.6308077 1.1274336 -1.6044 -1.4154567 -507.31379 0 1471300 -507.31379 -507.31379 0.050913449 1.1365869 -0.66985499 -0.31399155 -507.31379 0 1471400 -507.31379 -507.31379 -0.0089176573 -0.005422074 -0.023136786 0.0018058878 -507.31379 0 1471500 -507.31379 -507.31379 0.0017843305 0.076829688 0.0026432953 -0.074119992 -507.31379 0 1471600 -507.31379 -507.31379 0.00057594585 0.0014436729 0.00012065503 0.00016350967 -507.31379 0 1471700 -507.31379 -507.31379 -1.8154662e-06 -1.488484e-06 -2.0500157e-06 -1.907899e-06 -507.31379 0 1471800 -507.31379 -507.31379 9.6727197e-09 -5.0259316e-08 -5.8566212e-09 8.5134097e-08 -507.31379 0 1471900 -507.31379 -507.31379 -3.818394e-09 -1.1171275e-08 -1.6984547e-10 -1.1406127e-10 -507.31379 0 1471930 -507.31379 -507.31379 6.8328254e-09 5.4542317e-09 9.1977524e-09 5.8464923e-09 -507.31379 0 Loop time of 1.3778 on 1 procs for 983 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.313597951 -507.313794618 -507.313794618 Force two-norm initial, final = 0.138087 9.75229e-12 Force max component initial, final = 0.110356 7.27107e-12 Final line search alpha, max atom move = 1 7.27107e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 87.47 Neigh | 0.040725 | 0.040725 | 0.040725 | 0.0 | 2.96 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 2.15 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.101 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471930 -507.35016 -507.35016 -25.461855 164.14538 38.295921 -278.82686 -507.35016 0 1472000 -507.35071 -507.35071 1.8087828 18.212115 0.37996013 -13.165727 -507.35071 0 1472100 -507.35073 -507.35073 -1.1838608 -1.449338 0.30464276 -2.4068872 -507.35073 0 1472200 -507.35074 -507.35074 -0.444362 -0.38159945 0.098215944 -1.0497025 -507.35074 0 1472300 -507.35074 -507.35074 -0.0077431722 -0.048203682 0.025462561 -0.00048839592 -507.35074 0 1472400 -507.35074 -507.35074 0.0010640093 0.00105049 0.00065792031 0.0014836176 -507.35074 0 1472500 -507.35074 -507.35074 -1.9819708e-06 -5.8112684e-06 -1.5665068e-06 1.4318628e-06 -507.35074 0 1472600 -507.35074 -507.35074 1.5836068e-08 -1.2615033e-07 4.5615965e-08 1.2804257e-07 -507.35074 0 1472700 -507.35074 -507.35074 3.2840125e-08 2.1394271e-08 5.2936983e-08 2.4189121e-08 -507.35074 0 1472705 -507.35074 -507.35074 -1.3169387e-08 -1.719591e-08 -5.6369978e-09 -1.6675251e-08 -507.35074 0 Loop time of 1.57819 on 1 procs for 775 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.350159197 -507.350735325 -507.350735325 Force two-norm initial, final = 0.276531 1.98138e-11 Force max component initial, final = 0.220418 1.35916e-11 Final line search alpha, max atom move = 1 1.35916e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 82.48 Neigh | 0.023727 | 0.023727 | 0.023727 | 0.0 | 1.50 Comm | 0.048991 | 0.048991 | 0.048991 | 0.0 | 3.10 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.06 Other | | 0.2027 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472705 -507.40547 -507.40547 -5.8369961 320.50886 52.031696 -390.05155 -507.40547 0 1472800 -507.4065 -507.4065 31.363993 21.847653 55.182818 17.061507 -507.4065 0 1472900 -507.40652 -507.40652 -1.6168944 3.3788826 -9.0989485 0.86938258 -507.40652 0 1473000 -507.40652 -507.40652 -0.68360021 -2.1803494 0.99615313 -0.86660435 -507.40652 0 1473100 -507.40652 -507.40652 0.2387813 0.36159103 0.17492794 0.17982493 -507.40652 0 1473200 -507.40652 -507.40652 0.017881157 0.021326178 0.013881365 0.018435929 -507.40652 0 1473300 -507.40652 -507.40652 0.020127167 0.0092087438 0.026210318 0.024962438 -507.40652 0 1473400 -507.40652 -507.40652 0.0069674207 0.0071268239 0.018090713 -0.0043152751 -507.40652 0 1473500 -507.40652 -507.40652 1.1886998e-07 4.5007301e-07 9.2389638e-07 -1.0173594e-06 -507.40652 0 1473600 -507.40652 -507.40652 -9.1834062e-09 -1.1178427e-09 -3.3294211e-09 -2.3102955e-08 -507.40652 0 1473679 -507.40652 -507.40652 5.4112706e-09 5.7502586e-09 2.515372e-09 7.9681812e-09 -507.40652 0 Loop time of 1.18701 on 1 procs for 974 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 = -507.405468454 -507.406517584 -507.406517584 Force two-norm initial, final = 0.422701 1.08257e-11 Force max component initial, final = 0.308301 6.29833e-12 Final line search alpha, max atom move = 1 6.29833e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98155 | 0.98155 | 0.98155 | 0.0 | 82.69 Neigh | 0.055061 | 0.055061 | 0.055061 | 0.0 | 4.64 Comm | 0.033899 | 0.033899 | 0.033899 | 0.0 | 2.86 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.10 Other | | 0.1151 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473679 -507.47717 -507.47717 12.562722 465.43926 64.401499 -492.15259 -507.47717 0 1473700 -507.47859 -507.47859 -38.199026 -6.2634699 -76.831401 -31.502207 -507.47859 0 1473800 -507.47876 -507.47876 -11.206484 -9.2134161 -12.693787 -11.712249 -507.47876 0 1473900 -507.47877 -507.47877 0.092089526 0.62515963 -0.47425238 0.12536133 -507.47877 0 1474000 -507.47877 -507.47877 -0.47477981 -1.1504045 -0.34516872 0.071233755 -507.47877 0 1474100 -507.47877 -507.47877 -0.028037344 0.18468272 -0.17174585 -0.097048907 -507.47877 0 1474200 -507.47877 -507.47877 -0.00061790535 0.00061324337 -0.0027781499 0.00031119051 -507.47877 0 1474237 -507.47877 -507.47877 0.0054883951 0.0069788417 0.0042347014 0.0052516421 -507.47877 0 Loop time of 0.784529 on 1 procs for 558 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.477167839 -507.478767917 -507.478767917 Force two-norm initial, final = 0.561682 7.69274e-06 Force max component initial, final = 0.38894 5.51357e-06 Final line search alpha, max atom move = 1 5.51357e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65393 | 0.65393 | 0.65393 | 0.0 | 83.35 Neigh | 0.055708 | 0.055708 | 0.055708 | 0.0 | 7.10 Comm | 0.022588 | 0.022588 | 0.022588 | 0.0 | 2.88 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.08 Other | | 0.05157 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474237 -507.56274 -507.56274 -4.5796703 535.1265 65.534384 -614.39989 -507.56274 0 1474300 -507.56501 -507.56501 -9.0315225 -18.401474 15.323188 -24.016282 -507.56501 0 1474400 -507.56505 -507.56505 0.4053334 -0.69912864 1.688248 0.22688086 -507.56505 0 1474500 -507.56505 -507.56505 0.31677916 1.3909236 -1.5207304 1.0801443 -507.56505 0 1474600 -507.56505 -507.56505 0.73799202 0.79233564 0.81676869 0.60487172 -507.56505 0 1474700 -507.56506 -507.56506 0.003089401 -0.021886408 -0.20951625 0.24067086 -507.56506 0 1474800 -507.56506 -507.56506 0.02651564 0.00012108087 0.0342376 0.04518824 -507.56506 0 1474900 -507.56506 -507.56506 0.020723459 0.021276828 0.0037948214 0.037098727 -507.56506 0 1475000 -507.56506 -507.56506 0.00016023606 0.00013328844 0.00018273462 0.00016468512 -507.56506 0 1475100 -507.56506 -507.56506 7.8445118e-09 -4.7861472e-08 6.032565e-08 1.1069358e-08 -507.56506 0 1475200 -507.56506 -507.56506 1.3328712e-08 1.2691822e-08 1.3412944e-09 2.595302e-08 -507.56506 0 1475213 -507.56506 -507.56506 -1.3506876e-08 -1.5733234e-08 -1.8696818e-08 -6.0905762e-09 -507.56506 0 Loop time of 1.65195 on 1 procs for 976 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 = -507.562740634 -507.565055301 -507.565055301 Force two-norm initial, final = 0.673592 2.54372e-11 Force max component initial, final = 0.485466 1.47711e-11 Final line search alpha, max atom move = 1 1.47711e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 86.80 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 1.40 Comm | 0.041755 | 0.041755 | 0.041755 | 0.0 | 2.53 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.152 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475213 -507.66055 -507.66055 -47.806715 532.84435 52.060832 -728.32532 -507.66055 0 1475300 -507.66328 -507.66328 3.5417699 -19.543005 29.963179 0.20513545 -507.66328 0 1475400 -507.66331 -507.66331 3.2640683 1.876938 3.1850785 4.7301883 -507.66331 0 1475500 -507.66331 -507.66331 -1.2984009 -1.5663417 -1.1956524 -1.1332085 -507.66331 0 1475600 -507.66331 -507.66331 -0.1197857 -0.06550449 -0.17647202 -0.1173806 -507.66331 0 1475700 -507.66331 -507.66331 -5.3753731e-05 -0.00033541187 0.00029475521 -0.00012060453 -507.66331 0 1475800 -507.66331 -507.66331 -2.6682415e-06 -1.7900465e-06 3.6633217e-06 -9.8779998e-06 -507.66331 0 1475900 -507.66331 -507.66331 7.8811439e-09 1.309194e-07 -1.8171957e-07 7.4443598e-08 -507.66331 0 1476000 -507.66331 -507.66331 -4.6251075e-09 -2.506003e-08 3.3703252e-08 -2.2518544e-08 -507.66331 0 1476006 -507.66331 -507.66331 -1.170287e-09 -3.0109185e-09 -2.1892318e-09 1.6892893e-09 -507.66331 0 Loop time of 1.81502 on 1 procs for 793 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660551016 -507.663314144 -507.663314144 Force two-norm initial, final = 0.743959 4.57572e-12 Force max component initial, final = 0.575362 2.37757e-12 Final line search alpha, max atom move = 1 2.37757e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 81.36 Neigh | 0.12334 | 0.12334 | 0.12334 | 0.0 | 6.80 Comm | 0.046914 | 0.046914 | 0.046914 | 0.0 | 2.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.1669 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476006 -507.76397 -507.76397 19.177116 615.00829 64.413864 -621.89081 -507.76397 0 1476100 -507.76571 -507.76571 1.9794698 1.0138506 1.7177872 3.2067716 -507.76571 0 1476200 -507.76572 -507.76572 0.0033571207 0.078109352 -0.0081716293 -0.059866361 -507.76572 0 1476300 -507.76572 -507.76572 0.0077924356 0.0089607657 0.017232138 -0.002815597 -507.76572 0 1476400 -507.76572 -507.76572 0.0025187109 0.0026304259 0.0024057586 0.0025199481 -507.76572 0 1476500 -507.76572 -507.76572 3.1292147e-09 7.8046327e-08 -1.117635e-08 -5.7482333e-08 -507.76572 0 1476600 -507.76572 -507.76572 1.5261064e-08 1.4938293e-08 1.8823346e-08 1.2021552e-08 -507.76572 0 1476679 -507.76572 -507.76572 -6.958691e-09 -1.1561816e-08 -1.0723227e-08 1.4089703e-09 -507.76572 0 Loop time of 0.874241 on 1 procs for 673 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 = -507.763974655 -507.765716546 -507.765716546 Force two-norm initial, final = 0.712615 1.53006e-11 Force max component initial, final = 0.49117 9.12824e-12 Final line search alpha, max atom move = 1 9.12824e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76342 | 0.76342 | 0.76342 | 0.0 | 87.32 Neigh | 0.02115 | 0.02115 | 0.02115 | 0.0 | 2.42 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.53 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.06666 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476679 -507.86066 -507.86066 61.679829 619.68593 74.459427 -509.10587 -507.86066 0 1476700 -507.86166 -507.86166 37.913097 -9.6113743 -11.070856 134.42152 -507.86166 0 1476800 -507.86179 -507.86179 1.4257865 5.3928302 -5.5019561 4.3864855 -507.86179 0 1476900 -507.86179 -507.86179 0.35057979 0.92172544 0.97118452 -0.84117059 -507.86179 0 1477000 -507.86179 -507.86179 -0.017220884 0.069388168 -0.0035435845 -0.11750724 -507.86179 0 1477100 -507.86179 -507.86179 -0.008507355 0.013616377 -0.00034047093 -0.038797971 -507.86179 0 1477200 -507.86179 -507.86179 -6.7638023e-05 0.00067163174 -0.00096266438 8.8118578e-05 -507.86179 0 1477300 -507.86179 -507.86179 -7.5676618e-07 -8.2590983e-07 2.6340366e-07 -1.7077924e-06 -507.86179 0 1477400 -507.86179 -507.86179 3.1413057e-08 4.6749852e-08 7.8267192e-09 3.9662601e-08 -507.86179 0 1477500 -507.86179 -507.86179 8.8389159e-10 1.1061882e-10 4.1474399e-09 -1.6063839e-09 -507.86179 0 1477506 -507.86179 -507.86179 8.1430383e-10 -1.0044891e-09 1.5615936e-09 1.885807e-09 -507.86179 0 Loop time of 1.1105 on 1 procs for 827 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 = -507.860662193 -507.861794142 -507.861794142 Force two-norm initial, final = 0.649931 2.75304e-12 Force max component initial, final = 0.489372 1.48953e-12 Final line search alpha, max atom move = 1 1.48953e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96027 | 0.96027 | 0.96027 | 0.0 | 86.47 Neigh | 0.030012 | 0.030012 | 0.030012 | 0.0 | 2.70 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 2.64 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.09 Other | | 0.08975 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477506 -507.94477 -507.94477 29.531906 504.05251 85.526971 -500.98376 -507.94477 0 1477600 -507.94584 -507.94584 28.934645 22.316355 30.710619 33.776961 -507.94584 0 1477700 -507.94587 -507.94587 10.824432 15.349145 14.271696 2.8524544 -507.94587 0 1477800 -507.94587 -507.94587 -1.8731286 -3.2089816 -4.0317438 1.6213396 -507.94587 0 1477900 -507.94587 -507.94587 -0.12590926 0.84765433 0.24759058 -1.4729727 -507.94587 0 1478000 -507.94587 -507.94587 -0.044475022 -0.036658165 -0.07800512 -0.01876178 -507.94587 0 1478100 -507.94587 -507.94587 -0.0065243573 -0.011829787 0.010432881 -0.018176166 -507.94587 0 1478200 -507.94587 -507.94587 0.00097700789 0.00090869892 0.0037084471 -0.0016861223 -507.94587 0 1478300 -507.94587 -507.94587 -1.9983219e-05 -3.5105678e-05 -5.9576797e-06 -1.8886299e-05 -507.94587 0 1478400 -507.94587 -507.94587 -3.0475061e-09 -4.2432922e-08 -2.8652279e-09 3.6155632e-08 -507.94587 0 Loop time of 1.34118 on 1 procs for 894 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 = -507.944766586 -507.945872679 -507.945872679 Force two-norm initial, final = 0.58014 4.54281e-11 Force max component initial, final = 0.398034 3.34985e-11 Final line search alpha, max atom move = 1 3.34985e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 75.84 Neigh | 0.1687 | 0.1687 | 0.1687 | 0.0 | 12.58 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 2.56 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1199 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 238 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478400 -508.01466 -508.01466 -33.123984 323.66724 104.89664 -527.93583 -508.01466 0 1478500 -508.01583 -508.01583 -24.031915 -43.738715 -30.948681 2.5916512 -508.01583 0 1478600 -508.01586 -508.01586 8.3985387 20.018424 12.071754 -6.8945618 -508.01586 0 1478700 -508.01586 -508.01586 2.6070178 4.606549 2.6441561 0.57034834 -508.01586 0 1478800 -508.01587 -508.01587 -0.64799861 -0.059877439 -0.10225617 -1.7818622 -508.01587 0 1478900 -508.01587 -508.01587 -0.057857214 -0.07356091 -0.06670261 -0.033308123 -508.01587 0 1478905 -508.01587 -508.01587 0.0075942135 0.016654764 0.0074896642 -0.0013617874 -508.01587 0 Loop time of 0.665793 on 1 procs for 505 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 = -508.014662 -508.015865044 -508.015865044 Force two-norm initial, final = 0.513726 2.50627e-05 Force max component initial, final = 0.416866 1.31475e-05 Final line search alpha, max atom move = 1 1.31475e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49698 | 0.49698 | 0.49698 | 0.0 | 74.65 Neigh | 0.099507 | 0.099507 | 0.099507 | 0.0 | 14.95 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 3.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.08 Other | | 0.0469 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 202 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 : 1478905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478905 -508.06951 -508.06951 -76.81879 121.77726 126.91746 -479.15109 -508.06951 0 1479000 -508.07045 -508.07045 26.320952 15.533951 8.385111 55.043794 -508.07045 0 1479100 -508.07047 -508.07047 -0.88660565 -0.79039433 0.35726025 -2.2266829 -508.07047 0 1479200 -508.07047 -508.07047 -0.082603663 -0.058749807 -0.17759106 -0.011470122 -508.07047 0 1479300 -508.07047 -508.07047 0.067267244 -0.019302703 0.15339916 0.067705277 -508.07047 0 1479400 -508.07047 -508.07047 -1.7468673e-06 0.00015877226 -0.00010585495 -5.8157915e-05 -508.07047 0 1479500 -508.07047 -508.07047 -2.5454766e-07 -2.7846216e-07 -8.4826415e-08 -4.0035441e-07 -508.07047 0 1479538 -508.07047 -508.07047 1.77304e-08 8.8712696e-09 2.3052168e-08 2.1267763e-08 -508.07047 0 Loop time of 0.827888 on 1 procs for 633 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 = -508.069509493 -508.070470884 -508.070470884 Force two-norm initial, final = 0.420173 3.22649e-11 Force max component initial, final = 0.378304 1.81977e-11 Final line search alpha, max atom move = 1 1.81977e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67538 | 0.67538 | 0.67538 | 0.0 | 81.58 Neigh | 0.076161 | 0.076161 | 0.076161 | 0.0 | 9.20 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 2.61 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.05396 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479538 -508.10729 -508.10729 -85.388175 -80.742339 138.90983 -314.33201 -508.10729 0 1479600 -508.10768 -508.10768 11.128329 4.8727129 5.9965094 22.515766 -508.10768 0 1479700 -508.10769 -508.10769 3.776383 1.2806312 2.7241782 7.3243396 -508.10769 0 1479800 -508.10769 -508.10769 2.3416612 2.2757042 1.8313125 2.917967 -508.10769 0 1479900 -508.10769 -508.10769 -0.010067079 -0.10013847 0.053911148 0.016026085 -508.10769 0 1480000 -508.10769 -508.10769 -9.3148165e-06 -6.4611128e-05 -0.00018100471 0.00021767139 -508.10769 0 1480100 -508.10769 -508.10769 -1.992268e-06 -4.0453456e-06 -4.9131875e-07 -1.4401396e-06 -508.10769 0 1480200 -508.10769 -508.10769 -1.5103678e-08 -9.1570092e-09 -2.9035829e-08 -7.1181962e-09 -508.10769 0 1480300 -508.10769 -508.10769 1.6263902e-09 -2.6395928e-09 6.0001847e-09 1.5185787e-09 -508.10769 0 1480364 -508.10769 -508.10769 -1.7663262e-09 1.1690568e-09 -3.9764012e-09 -2.491634e-09 -508.10769 0 Loop time of 1.21824 on 1 procs for 826 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 = -508.107285932 -508.107690186 -508.107690186 Force two-norm initial, final = 0.289095 4.36627e-12 Force max component initial, final = 0.248145 3.13864e-12 Final line search alpha, max atom move = 1 3.13864e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 87.49 Neigh | 0.043734 | 0.043734 | 0.043734 | 0.0 | 3.59 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.15 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.08153 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480364 -508.12562 -508.12562 -89.709312 -299.51473 122.76128 -92.374484 -508.12562 0 1480400 -508.12568 -508.12568 0.56694029 2.3314084 1.0252303 -1.6558178 -508.12568 0 1480500 -508.12568 -508.12568 -4.4129961 -6.3951405 -4.9935039 -1.8503437 -508.12568 0 1480600 -508.12568 -508.12568 0.47649996 1.6114588 1.7892813 -1.9712401 -508.12568 0 1480700 -508.12568 -508.12568 -0.59052536 -0.82939086 -1.7793939 0.83720866 -508.12568 0 1480800 -508.12568 -508.12568 -0.35383649 0.19200679 -0.85754464 -0.39597164 -508.12568 0 1480900 -508.12568 -508.12568 -0.068568546 -0.079089518 -0.072989844 -0.053626275 -508.12568 0 1480918 -508.12568 -508.12568 0.060529478 0.078524672 0.070245044 0.032818717 -508.12568 0 Loop time of 1.21312 on 1 procs for 554 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.12562439 -508.125683757 -508.125683757 Force two-norm initial, final = 0.26679 0.000102782 Force max component initial, final = 0.236426 6.19886e-05 Final line search alpha, max atom move = 1 6.19886e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 88.64 Neigh | 0.016802 | 0.016802 | 0.016802 | 0.0 | 1.38 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 1.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.1038 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480918 -508.12414 -508.12414 -100.20178 -496.70067 91.058121 105.0372 -508.12414 0 1481000 -508.12425 -508.12425 -1.1042655 0.17935894 -3.151983 -0.34017246 -508.12425 0 1481100 -508.12425 -508.12425 -0.74332216 -0.33559428 -0.99653627 -0.89783595 -508.12425 0 1481200 -508.12425 -508.12425 -0.1320069 -0.14906503 -0.10888473 -0.13807094 -508.12425 0 1481300 -508.12425 -508.12425 -0.020336434 0.06628168 -0.070287102 -0.057003879 -508.12425 0 1481400 -508.12425 -508.12425 -0.008881241 -0.0037144667 -0.071848028 0.048918772 -508.12425 0 1481500 -508.12425 -508.12425 -0.0047328747 -0.00065407934 -0.01553019 0.0019856447 -508.12425 0 1481600 -508.12425 -508.12425 -0.00039166442 -0.00020784099 -0.00049448097 -0.00047267129 -508.12425 0 1481700 -508.12425 -508.12425 1.4455574e-06 1.4475478e-06 1.4526833e-06 1.4364411e-06 -508.12425 0 1481714 -508.12425 -508.12425 9.5368455e-08 4.6524909e-08 1.7044091e-07 6.9139549e-08 -508.12425 0 Loop time of 1.73768 on 1 procs for 796 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 = -508.124142116 -508.124253103 -508.124253103 Force two-norm initial, final = 0.408567 1.61816e-10 Force max component initial, final = 0.392054 1.34512e-10 Final line search alpha, max atom move = 1 1.34512e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 89.27 Neigh | 0.0064569 | 0.0064569 | 0.0064569 | 0.0 | 0.37 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 3.03 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0087488 | 0.0087488 | 0.0087488 | 0.0 | 0.50 Other | | 0.1185 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481714 -508.10345 -508.10345 -102.33153 -600.14374 70.205991 222.94316 -508.10345 0 1481800 -508.10372 -508.10372 2.0936029 1.0568719 2.8949765 2.3289604 -508.10372 0 1481900 -508.10372 -508.10372 -0.032973009 -0.020632979 -0.041062579 -0.03722347 -508.10372 0 1482000 -508.10372 -508.10372 0.00029818493 -0.0060713442 -0.00080172949 0.0077676285 -508.10372 0 1482100 -508.10372 -508.10372 1.764168e-09 -4.6914978e-07 5.6792803e-07 -9.3485749e-08 -508.10372 0 1482200 -508.10372 -508.10372 1.5094026e-07 2.0549783e-07 1.9097606e-07 5.634688e-08 -508.10372 0 1482300 -508.10372 -508.10372 -1.890242e-09 -1.0066775e-08 -1.5768099e-09 5.9728587e-09 -508.10372 0 1482377 -508.10372 -508.10372 -6.282173e-10 6.3204712e-09 -4.0852759e-09 -4.1198471e-09 -508.10372 0 Loop time of 0.980751 on 1 procs for 663 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 = -508.103450668 -508.103718377 -508.103718377 Force two-norm initial, final = 0.511976 6.88251e-12 Force max component initial, final = 0.473682 4.98974e-12 Final line search alpha, max atom move = 1 4.98974e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86161 | 0.86161 | 0.86161 | 0.0 | 87.85 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 2.81 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.07 Other | | 0.06896 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482377 -508.06331 -508.06331 -115.82171 -654.45623 57.613281 249.37783 -508.06331 0 1482400 -508.06359 -508.06359 -4.5841194 -5.4127564 -7.8283999 -0.51120189 -508.06359 0 1482500 -508.06361 -508.06361 0.062980107 0.11107379 -0.19213693 0.27000347 -508.06361 0 1482600 -508.06361 -508.06361 0.12622571 0.10756208 0.10404513 0.16706993 -508.06361 0 1482700 -508.06361 -508.06361 0.0020951078 0.0023354817 0.00094193473 0.003007907 -508.06361 0 1482800 -508.06361 -508.06361 -1.9670912e-08 -1.6505507e-07 1.1333387e-07 -7.2915319e-09 -508.06361 0 1482900 -508.06361 -508.06361 -1.1870661e-08 -2.1507383e-08 -1.254726e-08 -1.557341e-09 -508.06361 0 1482948 -508.06361 -508.06361 2.239958e-09 -1.6077473e-09 -8.0752315e-09 1.6402853e-08 -508.06361 0 Loop time of 1.1779 on 1 procs for 571 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06330638 -508.063608087 -508.063608087 Force two-norm initial, final = 0.558476 1.66492e-11 Force max component initial, final = 0.516532 1.29438e-11 Final line search alpha, max atom move = 1 1.29438e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 88.67 Neigh | 0.016815 | 0.016815 | 0.016815 | 0.0 | 1.43 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 1.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.09738 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482948 -508.13485 -508.13485 -230.9692 -92.138154 32.577551 -633.34699 -508.13485 0 1483000 -508.13607 -508.13607 -16.397627 -7.0323268 -6.2006964 -35.959857 -508.13607 0 1483100 -508.13611 -508.13611 -10.412079 -3.0121727 0.049338763 -28.273403 -508.13611 0 1483200 -508.13612 -508.13612 -1.2345618 -2.4051873 -2.5052609 1.2067628 -508.13612 0 1483300 -508.13612 -508.13612 -0.046610591 0.028471183 -0.0060450525 -0.1622579 -508.13612 0 1483400 -508.13612 -508.13612 -0.090545212 -0.10623063 0.13130739 -0.2967124 -508.13612 0 1483500 -508.13612 -508.13612 -0.26226675 -0.45820237 -0.16129498 -0.16730288 -508.13612 0 1483600 -508.13612 -508.13612 -0.029488655 -0.0654653 0.011363578 -0.034364242 -508.13612 0 1483700 -508.13612 -508.13612 0.0051480854 -0.10037962 0.093260598 0.022563276 -508.13612 0 1483800 -508.13612 -508.13612 1.6135333e-05 -0.00030283 0.0004458794 -9.4643405e-05 -508.13612 0 1483900 -508.13612 -508.13612 1.5625896e-06 2.7768247e-06 6.8276524e-07 1.2281788e-06 -508.13612 0 1484000 -508.13612 -508.13612 -6.9361364e-09 -2.9598828e-09 -1.1441582e-08 -6.406944e-09 -508.13612 0 1484010 -508.13612 -508.13612 -1.2259187e-09 -1.4560455e-08 7.2371212e-09 3.6455778e-09 -508.13612 0 Loop time of 2.02706 on 1 procs for 1062 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 = -508.13484873 -508.136116505 -508.136116505 Force two-norm initial, final = 0.528078 1.34419e-11 Force max component initial, final = 0.499849 1.14894e-11 Final line search alpha, max atom move = 1 1.14894e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 77.98 Neigh | 0.16697 | 0.16697 | 0.16697 | 0.0 | 8.24 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 5.68 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.06 Other | | 0.1628 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 272 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 : 1484010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484010 -508.08305 -508.08305 -56.660329 -624.97135 152.12254 302.86782 -508.08305 0 1484100 -508.0834 -508.0834 -3.0559052 0.0017960298 -3.0277898 -6.1417217 -508.0834 0 1484200 -508.0834 -508.0834 -1.2298198 -0.63757896 -1.140473 -1.9114073 -508.0834 0 1484300 -508.08341 -508.08341 -1.0205466 -1.0362367 -1.2726573 -0.75274586 -508.08341 0 1484400 -508.08341 -508.08341 0.32595505 0.45338354 0.2716863 0.25279532 -508.08341 0 1484500 -508.08341 -508.08341 0.058774275 -0.011252958 0.14760762 0.039968162 -508.08341 0 1484600 -508.08341 -508.08341 0.016506956 0.082212241 -0.062127389 0.029436015 -508.08341 0 1484700 -508.08341 -508.08341 0.0003851278 -0.00021114475 0.001307173 5.9355092e-05 -508.08341 0 1484775 -508.08341 -508.08341 -0.00013049687 -0.00030549205 4.7674741e-05 -0.0001336733 -508.08341 0 Loop time of 1.2983 on 1 procs for 765 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 = -508.083050054 -508.083405714 -508.083405714 Force two-norm initial, final = 0.565858 2.78773e-07 Force max component initial, final = 0.493157 2.41122e-07 Final line search alpha, max atom move = 1 2.41122e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 87.24 Neigh | 0.016255 | 0.016255 | 0.016255 | 0.0 | 1.25 Comm | 0.042722 | 0.042722 | 0.042722 | 0.0 | 3.29 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.07 Other | | 0.1055 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484775 -508.01035 -508.01035 -1.0494743 -565.42964 171.50196 390.77926 -508.01035 0 1484800 -508.01086 -508.01086 22.832001 -7.954175 -3.0439576 79.494136 -508.01086 0 1484900 -508.01089 -508.01089 0.086422225 0.53524817 -0.23758967 -0.038391821 -508.01089 0 1485000 -508.01089 -508.01089 0.0081720399 0.018506312 -0.039844637 0.045854445 -508.01089 0 1485100 -508.01089 -508.01089 -0.0089723851 -0.0097179999 -0.0081950822 -0.0090040732 -508.01089 0 1485200 -508.01089 -508.01089 0.00023332261 0.00034866347 0.00012201098 0.00022929339 -508.01089 0 1485300 -508.01089 -508.01089 -1.5389868e-07 -1.8351248e-07 -1.679939e-07 -1.1018965e-07 -508.01089 0 1485400 -508.01089 -508.01089 -4.0681604e-08 -6.9829266e-08 -1.4699805e-08 -3.751574e-08 -508.01089 0 1485419 -508.01089 -508.01089 1.6081181e-08 1.0727801e-08 6.7032307e-09 3.0812511e-08 -508.01089 0 Loop time of 1.0635 on 1 procs for 644 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 = -508.010346592 -508.010889102 -508.010889102 Force two-norm initial, final = 0.567391 2.66923e-11 Force max component initial, final = 0.446165 2.43101e-11 Final line search alpha, max atom move = 1 2.43101e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9284 | 0.9284 | 0.9284 | 0.0 | 87.30 Neigh | 0.031776 | 0.031776 | 0.031776 | 0.0 | 2.99 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.35 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.07731 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485419 -507.92613 -507.92613 139.51296 -372.90181 188.24724 603.19344 -507.92613 0 1485500 -507.92741 -507.92741 1.0709325 3.78391 5.6551375 -6.2262499 -507.92741 0 1485600 -507.92742 -507.92742 1.9554004 -0.0013881495 0.95485985 4.9127295 -507.92742 0 1485700 -507.92742 -507.92742 -0.17188615 0.374087 -0.090803588 -0.79894187 -507.92742 0 1485800 -507.92742 -507.92742 -0.057284184 -0.19807342 0.12943825 -0.10321739 -507.92742 0 1485900 -507.92742 -507.92742 0.011040708 0.031114235 -0.012335371 0.01434326 -507.92742 0 1486000 -507.92742 -507.92742 6.114384e-05 -2.1903694e-05 0.00026901747 -6.368225e-05 -507.92742 0 1486100 -507.92742 -507.92742 -6.8963142e-06 -1.0895634e-05 -1.581682e-05 6.0235119e-06 -507.92742 0 1486200 -507.92742 -507.92742 3.4100906e-08 2.9877513e-08 2.758213e-08 4.4843074e-08 -507.92742 0 1486216 -507.92742 -507.92742 -4.1355002e-09 -9.441396e-09 -7.2211866e-09 4.2560819e-09 -507.92742 0 Loop time of 1.27296 on 1 procs for 797 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 = -507.926127359 -507.927418465 -507.927418465 Force two-norm initial, final = 0.599391 1.10312e-11 Force max component initial, final = 0.475971 7.45228e-12 Final line search alpha, max atom move = 1 7.45228e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 82.19 Neigh | 0.099363 | 0.099363 | 0.099363 | 0.0 | 7.81 Comm | 0.031837 | 0.031837 | 0.031837 | 0.0 | 2.50 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.08 Other | | 0.09427 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486216 -507.84511 -507.84511 256.73852 -166.98249 181.30671 755.89135 -507.84511 0 1486300 -507.84714 -507.84714 6.6925913 -14.829607 12.401103 22.506278 -507.84714 0 1486400 -507.84715 -507.84715 0.35350766 0.56395837 1.1453713 -0.64880673 -507.84715 0 1486500 -507.84715 -507.84715 0.0039846149 0.0054737806 -0.0097361387 0.016216203 -507.84715 0 1486600 -507.84715 -507.84715 1.0344122e-05 0.0014223293 0.001304359 -0.0026956559 -507.84715 0 1486655 -507.84715 -507.84715 4.7629492e-08 8.2347693e-06 -1.5469075e-05 7.3771946e-06 -507.84715 0 Loop time of 0.562868 on 1 procs for 439 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 = -507.845114959 -507.847145115 -507.847145115 Force two-norm initial, final = 0.656575 1.65458e-08 Force max component initial, final = 0.596537 1.221e-08 Final line search alpha, max atom move = 1 1.221e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4713 | 0.4713 | 0.4713 | 0.0 | 83.73 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 4.17 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.05074 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486655 -507.77682 -507.77682 245.39317 -83.226885 151.54011 667.8663 -507.77682 0 1486700 -507.77835 -507.77835 9.3747264 8.321822 9.0495887 10.752769 -507.77835 0 1486800 -507.77839 -507.77839 -1.4103774 -7.4567965 7.4680375 -4.2423732 -507.77839 0 1486900 -507.7784 -507.7784 0.092674738 -0.3558917 0.1664137 0.46750221 -507.7784 0 1487000 -507.7784 -507.7784 0.63313898 1.1928764 0.15007108 0.55646946 -507.7784 0 1487100 -507.7784 -507.7784 0.0019023751 0.0076943101 -0.0064222064 0.0044350217 -507.7784 0 1487200 -507.7784 -507.7784 6.6435446e-05 7.518274e-05 4.1611546e-05 8.2512053e-05 -507.7784 0 1487300 -507.7784 -507.7784 -9.1497686e-10 4.5203951e-09 -1.9319276e-10 -7.0721329e-09 -507.7784 0 1487349 -507.7784 -507.7784 4.5225829e-09 1.9263979e-09 7.1780177e-09 4.4633331e-09 -507.7784 0 Loop time of 1.20615 on 1 procs for 694 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 = -507.776822389 -507.778396378 -507.778396378 Force two-norm initial, final = 0.56939 7.67626e-12 Force max component initial, final = 0.527186 5.66712e-12 Final line search alpha, max atom move = 1 5.66712e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 86.03 Neigh | 0.043967 | 0.043967 | 0.043967 | 0.0 | 3.65 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.24 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.09653 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487349 -507.72419 -507.72419 219.69175 14.55905 118.87165 525.64455 -507.72419 0 1487400 -507.72512 -507.72512 4.8591607 4.766319 4.5481 5.2630632 -507.72512 0 1487500 -507.72514 -507.72514 -0.098288134 1.0404502 0.92432437 -2.2596389 -507.72514 0 1487600 -507.72514 -507.72514 -0.099115421 1.1778478 -1.976872 0.50167794 -507.72514 0 1487700 -507.72514 -507.72514 0.066738932 0.07417535 0.07464359 0.051397855 -507.72514 0 1487800 -507.72514 -507.72514 0.0022308946 -0.0041141774 0.0044145649 0.0063922964 -507.72514 0 1487900 -507.72514 -507.72514 1.5077195e-05 -1.441247e-05 -1.821804e-06 6.146586e-05 -507.72514 0 1487950 -507.72514 -507.72514 5.5210803e-07 5.8257309e-07 7.9077424e-07 2.8297676e-07 -507.72514 0 Loop time of 0.906679 on 1 procs for 601 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 = -507.724193154 -507.725144701 -507.725144701 Force two-norm initial, final = 0.443508 1.52637e-09 Force max component initial, final = 0.415015 6.24463e-10 Final line search alpha, max atom move = 1 6.24463e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77293 | 0.77293 | 0.77293 | 0.0 | 85.25 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 3.43 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.0786 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487950 -507.68937 -507.68937 147.07813 32.736261 71.337906 337.16022 -507.68937 0 1488000 -507.68973 -507.68973 -1.852616 -2.5649495 -3.1259218 0.13302322 -507.68973 0 1488100 -507.68973 -507.68973 -4.9998161 -4.8838117 -8.4743412 -1.6412955 -507.68973 0 1488200 -507.68974 -507.68974 0.1120531 0.89310889 0.94021334 -1.4971629 -507.68974 0 1488300 -507.68974 -507.68974 1.3887388 0.92028708 1.4405909 1.8053384 -507.68974 0 1488400 -507.68974 -507.68974 0.004248933 0.0033005655 0.013672355 -0.0042261221 -507.68974 0 1488500 -507.68974 -507.68974 -1.0911695e-05 -0.00010200907 0.00054526215 -0.00047598817 -507.68974 0 1488600 -507.68974 -507.68974 -2.5901864e-07 -2.0292013e-07 -3.9143151e-08 -5.3499264e-07 -507.68974 0 1488700 -507.68974 -507.68974 7.5013271e-09 -3.8808979e-08 -3.1088415e-08 9.2401376e-08 -507.68974 0 1488800 -507.68974 -507.68974 -2.1848108e-09 -2.1794055e-09 -4.3712853e-09 -3.7415402e-12 -507.68974 0 1488831 -507.68974 -507.68974 -1.0441586e-09 -5.9794157e-09 4.7322456e-09 -1.8853058e-09 -507.68974 0 Loop time of 1.3671 on 1 procs for 881 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.689371167 -507.689735553 -507.689735553 Force two-norm initial, final = 0.282823 6.55557e-12 Force max component initial, final = 0.266255 4.72251e-12 Final line search alpha, max atom move = 1 4.72251e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 83.54 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 2.47 Comm | 0.055808 | 0.055808 | 0.055808 | 0.0 | 4.08 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.08 Other | | 0.1341 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488831 -507.67226 -507.67226 40.069136 -11.036548 12.379578 118.86438 -507.67226 0 1488900 -507.67229 -507.67229 -5.019172 -3.733632 -13.397324 2.0734397 -507.67229 0 1489000 -507.6723 -507.6723 -1.5512553 -1.239931 -2.7201173 -0.69371762 -507.6723 0 1489100 -507.6723 -507.6723 -0.77614913 0.85661725 -2.4352158 -0.74984887 -507.6723 0 1489200 -507.6723 -507.6723 0.025479294 -0.097421009 0.089069724 0.084789169 -507.6723 0 1489300 -507.6723 -507.6723 0.0038268742 -0.0010209372 0.005354937 0.0071466227 -507.6723 0 1489400 -507.6723 -507.6723 2.0189067e-05 3.1941988e-05 3.7382757e-05 -8.7575447e-06 -507.6723 0 1489500 -507.6723 -507.6723 2.3471004e-07 1.470867e-06 -1.5127857e-06 7.4604885e-07 -507.6723 0 1489600 -507.6723 -507.6723 -2.1699041e-08 9.0395324e-08 -1.5620765e-07 7.1520082e-10 -507.6723 0 1489665 -507.6723 -507.6723 -4.9366571e-09 1.2379484e-09 -3.2816598e-09 -1.276626e-08 -507.6723 0 Loop time of 1.31399 on 1 procs for 834 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 = -507.672256423 -507.6722964 -507.6722964 Force two-norm initial, final = 0.0969865 1.3809e-11 Force max component initial, final = 0.0938801 1.00829e-11 Final line search alpha, max atom move = 1 1.00829e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 87.30 Neigh | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 0.56 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 3.42 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.08 Other | | 0.1135 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489665 -507.67316 -507.67316 -68.29154 -49.320243 -50.480134 -105.07424 -507.67316 0 1489700 -507.67329 -507.67329 1.0144178 8.8676274 -5.9040493 0.079675384 -507.67329 0 1489800 -507.67329 -507.67329 -0.14059304 1.1557712 -0.78629222 -0.7912581 -507.67329 0 1489900 -507.67329 -507.67329 0.37031112 0.71027915 0.66817024 -0.26751603 -507.67329 0 1490000 -507.67329 -507.67329 -0.065938638 0.15874371 0.01374386 -0.37030348 -507.67329 0 1490100 -507.67329 -507.67329 0.006804043 0.084829004 -0.018803441 -0.045613434 -507.67329 0 1490200 -507.67329 -507.67329 0.00063732256 -0.00016374082 0.00099783426 0.0010778742 -507.67329 0 1490300 -507.67329 -507.67329 1.9727238e-06 2.5181515e-06 -9.8091456e-08 3.4981115e-06 -507.67329 0 1490400 -507.67329 -507.67329 -2.3569874e-08 1.0682161e-07 6.4479218e-08 -2.4201045e-07 -507.67329 0 1490500 -507.67329 -507.67329 -7.553095e-09 2.8668034e-09 -1.1737942e-08 -1.3788147e-08 -507.67329 0 1490537 -507.67329 -507.67329 7.2625614e-09 7.6968003e-09 7.8545866e-09 6.2362973e-09 -507.67329 0 Loop time of 1.6469 on 1 procs for 872 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.673164435 -507.673291526 -507.673291526 Force two-norm initial, final = 0.112052 1.27979e-11 Force max component initial, final = 0.0829919 6.20347e-12 Final line search alpha, max atom move = 1 6.20347e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 88.90 Neigh | 0.014256 | 0.014256 | 0.014256 | 0.0 | 0.87 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 1.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.07 Other | | 0.1364 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490537 -507.69341 -507.69341 -157.03482 -44.803948 -110.32084 -315.97967 -507.69341 0 1490600 -507.69399 -507.69399 -4.02331 1.2331715 0.36688242 -13.669984 -507.69399 0 1490700 -507.694 -507.694 -1.0880809 4.8131 -6.3360571 -1.7412855 -507.694 0 1490800 -507.694 -507.694 1.1712558 0.36666144 1.5975509 1.5495551 -507.694 0 1490900 -507.694 -507.694 0.78296681 1.1724486 0.6296839 0.54676795 -507.694 0 1491000 -507.694 -507.694 0.003177543 0.0045332163 0.0053424495 -0.00034303687 -507.694 0 1491100 -507.694 -507.694 -0.0037823782 -0.0045349365 -0.003398949 -0.0034132489 -507.694 0 1491200 -507.694 -507.694 1.7637792e-06 1.1312506e-06 1.3060256e-06 2.8540613e-06 -507.694 0 1491300 -507.694 -507.694 -5.7329532e-08 -1.7024603e-07 -2.4301336e-08 2.2558766e-08 -507.694 0 1491400 -507.694 -507.694 1.1562257e-08 1.1642338e-08 1.3858256e-08 9.1861776e-09 -507.694 0 1491409 -507.694 -507.694 -7.1485673e-09 -9.5208648e-09 -4.7940464e-09 -7.1307908e-09 -507.694 0 Loop time of 1.19064 on 1 procs for 872 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 = -507.693405896 -507.694004911 -507.694004911 Force two-norm initial, final = 0.285757 1.02677e-11 Force max component initial, final = 0.249555 7.51835e-12 Final line search alpha, max atom move = 1 7.51835e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 86.98 Neigh | 0.015539 | 0.015539 | 0.015539 | 0.0 | 1.31 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 3.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.08 Other | | 0.09313 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491409 -507.73276 -507.73276 -190.36577 64.423788 -157.89048 -477.63063 -507.73276 0 1491500 -507.73399 -507.73399 -52.908201 -41.206304 -67.122494 -50.395805 -507.73399 0 1491600 -507.734 -507.734 1.6237389 3.2215434 -0.30420558 1.953879 -507.734 0 1491700 -507.734 -507.734 -0.69110265 0.057205215 -1.3748107 -0.75570245 -507.734 0 1491800 -507.734 -507.734 -0.0078009225 -0.018184001 -0.048018182 0.042799416 -507.734 0 1491900 -507.734 -507.734 -8.1171506e-05 -7.3062753e-05 -9.5255861e-05 -7.5195903e-05 -507.734 0 1492000 -507.734 -507.734 -1.8193597e-06 -7.6640318e-07 -2.4797969e-06 -2.2118791e-06 -507.734 0 1492100 -507.734 -507.734 -5.227653e-09 2.9789652e-08 -3.8734631e-09 -4.1599148e-08 -507.734 0 1492200 -507.734 -507.734 -4.0621824e-09 -2.9121724e-09 -4.282014e-09 -4.9923608e-09 -507.734 0 1492206 -507.734 -507.734 -4.610885e-09 -4.7881691e-09 -3.0628588e-09 -5.9816273e-09 -507.734 0 Loop time of 1.14967 on 1 procs for 797 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 = -507.732764205 -507.733996231 -507.733996231 Force two-norm initial, final = 0.425653 8.06044e-12 Force max component initial, final = 0.377159 4.72323e-12 Final line search alpha, max atom move = 1 4.72323e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95647 | 0.95647 | 0.95647 | 0.0 | 83.20 Neigh | 0.067122 | 0.067122 | 0.067122 | 0.0 | 5.84 Comm | 0.028189 | 0.028189 | 0.028189 | 0.0 | 2.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.09 Other | | 0.09672 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492206 -507.7892 -507.7892 -208.0705 172.74857 -199.95001 -597.01006 -507.7892 0 1492300 -507.79101 -507.79101 3.6766723 -22.487158 -25.257293 58.774468 -507.79101 0 1492400 -507.79105 -507.79105 -9.0602348 -15.054421 -13.756734 1.6304497 -507.79105 0 1492500 -507.79106 -507.79106 -1.4158731 -1.6458356 -2.811849 0.21006523 -507.79106 0 1492600 -507.79106 -507.79106 3.462032 0.92316541 4.7606432 4.7022875 -507.79106 0 1492700 -507.79106 -507.79106 -0.61229508 -0.74581733 -0.41902907 -0.67203885 -507.79106 0 1492800 -507.79106 -507.79106 -0.061683981 -0.14514518 -0.22689779 0.18699103 -507.79106 0 1492900 -507.79106 -507.79106 -0.15413792 -0.11333086 -0.24296226 -0.10612064 -507.79106 0 1493000 -507.79106 -507.79106 0.00034780602 -0.00022405676 0.00028411053 0.0009833643 -507.79106 0 1493100 -507.79106 -507.79106 7.199716e-06 -2.492347e-05 -1.0595615e-05 5.7118233e-05 -507.79106 0 1493200 -507.79106 -507.79106 -3.9070873e-07 -8.5106712e-07 -1.2144094e-06 8.9335032e-07 -507.79106 0 1493300 -507.79106 -507.79106 8.3309615e-10 -4.4612441e-09 -8.3705313e-09 1.5331064e-08 -507.79106 0 1493324 -507.79106 -507.79106 8.3750553e-09 9.1602643e-09 8.1345655e-09 7.8303362e-09 -507.79106 0 Loop time of 1.62622 on 1 procs for 1118 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.789200595 -507.791056927 -507.791056927 Force two-norm initial, final = 0.544838 1.37226e-11 Force max component initial, final = 0.47132 7.2294e-12 Final line search alpha, max atom move = 1 7.2294e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 81.56 Neigh | 0.082805 | 0.082805 | 0.082805 | 0.0 | 5.09 Comm | 0.080912 | 0.080912 | 0.080912 | 0.0 | 4.98 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.07 Other | | 0.1348 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 160 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 : 1493324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493324 -507.85798 -507.85798 -133.85995 360.71493 -224.03162 -538.26315 -507.85798 0 1493400 -507.85942 -507.85942 -12.474099 -10.807629 -7.7651139 -18.849556 -507.85942 0 1493500 -507.85944 -507.85944 4.4929664 8.6972336 6.2410243 -1.4593589 -507.85944 0 1493600 -507.85944 -507.85944 1.4328222 0.63747801 0.1643775 3.4966112 -507.85944 0 1493700 -507.85944 -507.85944 -3.3750265 -5.279707 -2.1317086 -2.7136638 -507.85944 0 1493800 -507.85944 -507.85944 0.005905798 -0.021190002 0.1222181 -0.083310704 -507.85944 0 1493900 -507.85944 -507.85944 0.002161598 -0.025967135 0.038008669 -0.00555674 -507.85944 0 1493997 -507.85944 -507.85944 -0.00054952164 -0.0068928596 -0.011982788 0.017227083 -507.85944 0 Loop time of 1.72704 on 1 procs for 673 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.857978882 -507.859443338 -507.859443338 Force two-norm initial, final = 0.564703 1.77475e-05 Force max component initial, final = 0.424834 1.35976e-05 Final line search alpha, max atom move = 1 1.35976e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 80.75 Neigh | 0.14377 | 0.14377 | 0.14377 | 0.0 | 8.32 Comm | 0.0618 | 0.0618 | 0.0618 | 0.0 | 3.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1259 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 164 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 : 1493997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493997 -507.92542 -507.92542 28.612105 614.83342 -208.92298 -320.07413 -507.92542 0 1494000 -507.92555 -507.92555 -91.214757 -98.870519 116.16743 -290.94119 -507.92555 0 1494100 -507.926 -507.926 -4.2377652 -3.8781731 -4.7530049 -4.0821177 -507.926 0 1494200 -507.926 -507.926 -0.16729413 0.13079624 0.63139154 -1.2640702 -507.926 0 1494300 -507.926 -507.926 0.22092749 0.29832004 0.34481677 0.019645673 -507.926 0 1494400 -507.926 -507.926 0.10343957 0.20264852 -0.08657017 0.19424036 -507.926 0 1494500 -507.926 -507.926 -2.3836181e-05 -0.00011627917 3.2541236e-06 4.1516499e-05 -507.926 0 1494600 -507.926 -507.926 -3.5655913e-06 -3.8773368e-06 -3.6531382e-06 -3.1662989e-06 -507.926 0 1494700 -507.926 -507.926 -5.0495346e-08 -5.2083651e-08 1.1790899e-08 -1.1119329e-07 -507.926 0 1494800 -507.926 -507.926 -2.395689e-08 -4.7493071e-09 -7.1798479e-08 4.6771163e-09 -507.926 0 1494823 -507.926 -507.926 7.1744733e-09 1.2344651e-08 -1.3350363e-09 1.0513805e-08 -507.926 0 Loop time of 1.23903 on 1 procs for 826 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 = -507.925421563 -507.925997262 -507.925997262 Force two-norm initial, final = 0.579447 1.43316e-11 Force max component initial, final = 0.485185 9.73851e-12 Final line search alpha, max atom move = 1 9.73851e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 83.65 Neigh | 0.045319 | 0.045319 | 0.045319 | 0.0 | 3.66 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.32 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.08 Other | | 0.1274 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494823 -507.98034 -507.98034 97.214172 700.35493 -174.41324 -234.29917 -507.98034 0 1494900 -507.98068 -507.98068 1.6280869 -2.9619878 -3.8624852 11.708734 -507.98068 0 1495000 -507.98069 -507.98069 -0.53871386 -0.26089674 -0.51175447 -0.84349038 -507.98069 0 1495100 -507.98069 -507.98069 -0.19842459 0.044478942 -0.24163057 -0.39812214 -507.98069 0 1495200 -507.98069 -507.98069 2.8532101e-05 -0.00030150275 -0.00033570774 0.00072280679 -507.98069 0 1495300 -507.98069 -507.98069 2.9333425e-07 2.8975616e-06 1.1253094e-06 -3.1428682e-06 -507.98069 0 1495400 -507.98069 -507.98069 -5.2308802e-09 -1.1188197e-08 -7.6258775e-10 -3.741856e-09 -507.98069 0 1495406 -507.98069 -507.98069 -3.1271134e-09 -3.9717234e-09 -1.8390091e-09 -3.5706076e-09 -507.98069 0 Loop time of 1.10509 on 1 procs for 583 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 = -507.980339535 -507.980686963 -507.980686963 Force two-norm initial, final = 0.602279 5.32167e-12 Force max component initial, final = 0.552652 3.13317e-12 Final line search alpha, max atom move = 1 3.13317e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92762 | 0.92762 | 0.92762 | 0.0 | 83.94 Neigh | 0.046753 | 0.046753 | 0.046753 | 0.0 | 4.23 Comm | 0.04573 | 0.04573 | 0.04573 | 0.0 | 4.14 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.08415 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495406 -508.01983 -508.01983 108.56901 676.4833 -137.02592 -213.75034 -508.01983 0 1495500 -508.02014 -508.02014 5.9808486 4.0413463 7.6692847 6.2319148 -508.02014 0 1495600 -508.02014 -508.02014 -1.6786276 -1.2897178 -1.8300106 -1.9161543 -508.02014 0 1495700 -508.02014 -508.02014 0.62206369 0.6935374 0.40156069 0.77109298 -508.02014 0 1495800 -508.02014 -508.02014 0.00098972497 0.017357343 -0.030751186 0.016363018 -508.02014 0 1495900 -508.02014 -508.02014 3.71447e-06 1.9291176e-06 3.3128708e-06 5.9014217e-06 -508.02014 0 1496000 -508.02014 -508.02014 -4.1770587e-08 -4.9812486e-08 -6.3847927e-08 -1.1651349e-08 -508.02014 0 1496093 -508.02014 -508.02014 3.2743648e-10 -4.5557573e-10 9.3805241e-11 1.3440799e-09 -508.02014 0 Loop time of 0.886621 on 1 procs for 687 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 = -508.019834253 -508.020140042 -508.020140042 Force two-norm initial, final = 0.573005 1.98923e-12 Force max component initial, final = 0.533821 1.06079e-12 Final line search alpha, max atom move = 1 1.06079e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76597 | 0.76597 | 0.76597 | 0.0 | 86.39 Neigh | 0.015685 | 0.015685 | 0.015685 | 0.0 | 1.77 Comm | 0.03646 | 0.03646 | 0.03646 | 0.0 | 4.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.08 Other | | 0.06767 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496093 -508.04398 -508.04398 116.47937 614.31598 -104.89347 -159.9844 -508.04398 0 1496100 -508.04413 -508.04413 -1.3213191 -9.7724663 -3.0409261 8.849435 -508.04413 0 1496200 -508.04418 -508.04418 -0.9467771 -1.1077676 0.55244679 -2.2850105 -508.04418 0 1496300 -508.04418 -508.04418 -0.29142044 -0.021579087 -0.86231463 0.0096323929 -508.04418 0 1496400 -508.04418 -508.04418 0.25963987 0.21222568 0.23811535 0.32857859 -508.04418 0 1496500 -508.04418 -508.04418 0.0026562228 0.010989597 0.022599453 -0.025620382 -508.04418 0 1496600 -508.04418 -508.04418 8.8365039e-05 -8.4145186e-05 1.5623502e-05 0.0003336168 -508.04418 0 1496700 -508.04418 -508.04418 6.852307e-07 -4.2864602e-07 1.2867585e-06 1.1975797e-06 -508.04418 0 1496800 -508.04418 -508.04418 4.8007323e-09 1.0623227e-08 -4.2988255e-09 8.0777957e-09 -508.04418 0 1496846 -508.04418 -508.04418 2.0481535e-09 9.3674163e-10 3.7697959e-09 1.4379229e-09 -508.04418 0 Loop time of 1.05537 on 1 procs for 753 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043975664 -508.044184783 -508.044184783 Force two-norm initial, final = 0.509666 3.84899e-12 Force max component initial, final = 0.48477 2.97526e-12 Final line search alpha, max atom move = 1 2.97526e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89179 | 0.89179 | 0.89179 | 0.0 | 84.50 Neigh | 0.041256 | 0.041256 | 0.041256 | 0.0 | 3.91 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 2.18 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.07 Other | | 0.09835 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496846 -508.05271 -508.05271 129.75518 512.75982 -84.921297 -38.572978 -508.05271 0 1496900 -508.05277 -508.05277 -0.2111933 -5.3398985 -2.0874073 6.7937259 -508.05277 0 1497000 -508.05277 -508.05277 -0.6440445 -2.6698808 -1.9963971 2.7341444 -508.05277 0 1497100 -508.05278 -508.05278 -1.8071283 -2.5434886 -2.2764116 -0.60148484 -508.05278 0 1497200 -508.05278 -508.05278 -1.4870546 -0.58020142 -2.3728465 -1.508116 -508.05278 0 1497300 -508.05278 -508.05278 -0.0069553645 -0.010234952 -0.013242212 0.0026110707 -508.05278 0 1497400 -508.05278 -508.05278 5.5955837e-06 5.6010372e-05 -0.0001401244 0.00010090078 -508.05278 0 1497500 -508.05278 -508.05278 -2.9885616e-06 -0.00014329919 7.6780435e-05 5.7553066e-05 -508.05278 0 1497600 -508.05278 -508.05278 5.823844e-08 4.6457887e-07 -3.3015208e-07 4.0288531e-08 -508.05278 0 1497628 -508.05278 -508.05278 -1.9775115e-08 -2.1562257e-08 -7.1914327e-09 -3.0571657e-08 -508.05278 0 Loop time of 1.59716 on 1 procs for 782 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.05271172 -508.052775484 -508.052775484 Force two-norm initial, final = 0.411579 3.13747e-11 Force max component initial, final = 0.40464 2.41282e-11 Final line search alpha, max atom move = 1 2.41282e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 87.50 Neigh | 0.010022 | 0.010022 | 0.010022 | 0.0 | 0.63 Comm | 0.022604 | 0.022604 | 0.022604 | 0.0 | 1.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.166 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497628 -508.04505 -508.04505 129.8982 327.69725 -80.292763 142.29013 -508.04505 0 1497700 -508.0452 -508.0452 -1.3294876 -3.6122547 1.1598153 -1.5360234 -508.0452 0 1497800 -508.0452 -508.0452 0.65787564 0.39107578 1.3433107 0.2392404 -508.0452 0 1497900 -508.0452 -508.0452 0.091173843 0.25538705 -0.025152668 0.043287149 -508.0452 0 1498000 -508.0452 -508.0452 -2.1082019 -1.8658613 -1.824335 -2.6344095 -508.0452 0 1498100 -508.0452 -508.0452 0.0020462188 0.00080735692 0.0061163397 -0.00078504015 -508.0452 0 1498200 -508.0452 -508.0452 0.00072445828 0.00078345267 0.0010900608 0.0002998614 -508.0452 0 1498300 -508.0452 -508.0452 2.4458669e-05 -0.00012140631 5.9672671e-05 0.00013510965 -508.0452 0 1498400 -508.0452 -508.0452 6.4259222e-08 -2.6658228e-07 8.4341085e-07 -3.8405091e-07 -508.0452 0 1498500 -508.0452 -508.0452 2.8229273e-08 2.9704551e-08 3.360704e-08 2.1376227e-08 -508.0452 0 1498600 -508.0452 -508.0452 -2.4149619e-08 -1.3373929e-08 -2.6467023e-08 -3.2607904e-08 -508.0452 0 1498629 -508.0452 -508.0452 1.3278892e-08 5.8741959e-09 1.1260578e-08 2.2701903e-08 -508.0452 0 Loop time of 1.55651 on 1 procs for 1001 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04504555 -508.045200214 -508.045200214 Force two-norm initial, final = 0.292813 2.24352e-11 Force max component initial, final = 0.258616 1.79172e-11 Final line search alpha, max atom move = 1 1.79172e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 89.57 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 1.85 Comm | 0.029524 | 0.029524 | 0.029524 | 0.0 | 1.90 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1027 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498629 -508.02035 -508.02035 113.27027 96.751795 -96.678689 339.73771 -508.02035 0 1498700 -508.021 -508.021 -11.905971 0.43435324 -37.195347 1.0430801 -508.021 0 1498800 -508.02101 -508.02101 -4.9398502 -4.4916405 -4.3825304 -5.9453796 -508.02101 0 1498900 -508.02102 -508.02102 -3.003189 -2.0575908 -2.0775033 -4.8744728 -508.02102 0 1499000 -508.02102 -508.02102 2.5600464 2.0206615 2.3560432 3.3034345 -508.02102 0 1499100 -508.02102 -508.02102 0.066357937 0.069891668 0.25662012 -0.12743797 -508.02102 0 1499200 -508.02102 -508.02102 0.006901897 0.0048591201 0.012003994 0.0038425764 -508.02102 0 1499300 -508.02102 -508.02102 0.010907276 0.0087681023 0.017268961 0.0066847637 -508.02102 0 1499400 -508.02102 -508.02102 1.3517835e-07 3.3996609e-07 -4.3203292e-07 4.9760189e-07 -508.02102 0 1499499 -508.02102 -508.02102 -1.7208065e-08 -1.0360764e-08 -2.7345852e-08 -1.3917578e-08 -508.02102 0 Loop time of 1.57184 on 1 procs for 870 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.020352349 -508.021016217 -508.021016217 Force two-norm initial, final = 0.307003 2.85275e-11 Force max component initial, final = 0.268147 2.15873e-11 Final line search alpha, max atom move = 1 2.15873e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 81.81 Neigh | 0.11654 | 0.11654 | 0.11654 | 0.0 | 7.41 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 3.29 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.07 Other | | 0.1164 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499499 -507.97932 -507.97932 97.923237 -104.80366 -105.44823 504.0216 -507.97932 0 1499500 -507.97937 -507.97937 -113.62403 -112.8758 -108.09502 -119.90129 -507.97937 0 1499600 -507.9806 -507.9806 -31.80999 -36.431566 -25.365297 -33.633107 -507.9806 0 1499700 -507.98061 -507.98061 0.13065235 0.11324826 0.0019506176 0.27675816 -507.98061 0 1499800 -507.98061 -507.98061 0.006748865 0.02025054 0.099665887 -0.099669832 -507.98061 0 1499900 -507.98061 -507.98061 0.00019420122 0.00033372419 0.00010148049 0.00014739898 -507.98061 0 1500000 -507.98061 -507.98061 2.3965928e-10 -8.1711549e-09 -2.2953613e-08 3.1843745e-08 -507.98061 0 1500065 -507.98061 -507.98061 -3.555785e-08 -1.4421067e-08 -5.402527e-08 -3.8227213e-08 -507.98061 0 Loop time of 0.707649 on 1 procs for 566 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.979316524 -507.980608398 -507.980608398 Force two-norm initial, final = 0.439761 5.40108e-11 Force max component initial, final = 0.397869 4.26539e-11 Final line search alpha, max atom move = 1 4.26539e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57905 | 0.57905 | 0.57905 | 0.0 | 81.83 Neigh | 0.049458 | 0.049458 | 0.049458 | 0.0 | 6.99 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05316 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500065 -507.92274 -507.92274 61.559717 -282.70779 -101.223 568.60994 -507.92274 0 1500100 -507.92416 -507.92416 -21.838532 46.73902 -1.4962586 -110.75836 -507.92416 0 1500200 -507.92424 -507.92424 2.5141152 2.7576809 -0.078974713 4.8636395 -507.92424 0 1500300 -507.92424 -507.92424 1.0576262 2.3179776 0.42621035 0.42869079 -507.92424 0 1500400 -507.92424 -507.92424 0.38198679 0.039859087 0.54468288 0.5614184 -507.92424 0 1500500 -507.92424 -507.92424 0.014885491 0.012335736 0.014783879 0.017536858 -507.92424 0 1500600 -507.92424 -507.92424 8.6181781e-06 -1.983218e-05 1.3796293e-05 3.1890421e-05 -507.92424 0 1500700 -507.92424 -507.92424 -1.7780443e-08 -2.1230037e-07 9.5580605e-08 6.3378437e-08 -507.92424 0 1500797 -507.92424 -507.92424 3.1390856e-10 3.2100724e-09 -1.3701503e-09 -8.9819641e-10 -507.92424 0 Loop time of 1.28735 on 1 procs for 732 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 = -507.922735831 -507.924236115 -507.924236115 Force two-norm initial, final = 0.532627 5.53398e-12 Force max component initial, final = 0.448924 2.53509e-12 Final line search alpha, max atom move = 1 2.53509e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 88.85 Neigh | 0.021365 | 0.021365 | 0.021365 | 0.0 | 1.66 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 1.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.09835 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500797 -507.85032 -507.85032 3.4792839 -439.31467 -98.673022 548.42555 -507.85032 0 1500800 -507.85096 -507.85096 811.17439 1190.2384 327.80402 915.4808 -507.85096 0 1500900 -507.85166 -507.85166 1.7177476 -0.21245976 4.4340795 0.9316232 -507.85166 0 1501000 -507.85167 -507.85167 -0.23489412 -0.28976687 -1.4666235 1.051708 -507.85167 0 1501100 -507.85167 -507.85167 -0.11421551 -0.26977899 -0.29112637 0.21825884 -507.85167 0 1501200 -507.85167 -507.85167 -0.12606511 -0.04699727 -0.19736099 -0.13383708 -507.85167 0 1501300 -507.85167 -507.85167 -0.00061876415 -3.3513609e-05 -0.0012064317 -0.00061634716 -507.85167 0 1501400 -507.85167 -507.85167 -9.3412483e-05 -0.00012158949 -0.00032166713 0.00016301918 -507.85167 0 1501500 -507.85167 -507.85167 -5.0183294e-06 -7.9476266e-06 -1.7771294e-05 1.0663932e-05 -507.85167 0 1501600 -507.85167 -507.85167 3.073e-08 3.8561219e-08 3.6028414e-08 1.7600367e-08 -507.85167 0 1501700 -507.85167 -507.85167 -1.8869834e-10 5.3148218e-10 -6.7298215e-09 5.6322443e-09 -507.85167 0 1501734 -507.85167 -507.85167 -8.7715564e-10 -8.7862818e-10 -1.1617207e-10 -1.6366667e-09 -507.85167 0 Loop time of 1.09064 on 1 procs for 937 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 = -507.850322821 -507.851666569 -507.851666569 Force two-norm initial, final = 0.581599 2.11353e-12 Force max component initial, final = 0.433045 1.29213e-12 Final line search alpha, max atom move = 1 1.29213e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93274 | 0.93274 | 0.93274 | 0.0 | 85.52 Neigh | 0.011362 | 0.011362 | 0.011362 | 0.0 | 1.04 Comm | 0.038588 | 0.038588 | 0.038588 | 0.0 | 3.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.1068 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501734 -507.76284 -507.76284 -38.296651 -563.73395 -95.384775 544.22877 -507.76284 0 1501800 -507.76417 -507.76417 3.3693753 3.5474867 4.5633044 1.9973349 -507.76417 0 1501900 -507.76419 -507.76419 -0.2759143 0.47382969 0.081322686 -1.3828953 -507.76419 0 1502000 -507.76419 -507.76419 1.1254886 1.2792468 0.77258441 1.3246347 -507.76419 0 1502100 -507.76419 -507.76419 0.062738105 0.032791004 -0.1458922 0.30131551 -507.76419 0 1502200 -507.76419 -507.76419 0.0032059209 0.0050519814 0.0024989216 0.0020668597 -507.76419 0 1502300 -507.76419 -507.76419 0.0003869319 0.00020973947 0.00053648463 0.00041457161 -507.76419 0 1502400 -507.76419 -507.76419 4.5789489e-06 6.5717236e-06 5.0259356e-06 2.1391874e-06 -507.76419 0 1502500 -507.76419 -507.76419 -3.4146852e-08 -6.1219769e-08 -3.7576303e-08 -3.644485e-09 -507.76419 0 1502507 -507.76419 -507.76419 -1.4232213e-08 -2.032863e-08 -2.9569063e-09 -1.9411102e-08 -507.76419 0 Loop time of 0.955763 on 1 procs for 773 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 = -507.762842748 -507.764192581 -507.764192581 Force two-norm initial, final = 0.642735 3.07455e-11 Force max component initial, final = 0.445171 1.6058e-11 Final line search alpha, max atom move = 1 1.6058e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81785 | 0.81785 | 0.81785 | 0.0 | 85.57 Neigh | 0.034312 | 0.034312 | 0.034312 | 0.0 | 3.59 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 2.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.08 Other | | 0.07968 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502507 -507.66537 -507.66537 -10.043323 -595.59444 -87.289575 652.75405 -507.66537 0 1502600 -507.66739 -507.66739 10.387606 10.45903 9.8657436 10.838045 -507.66739 0 1502700 -507.6674 -507.6674 -0.07322253 -0.13740734 0.58397441 -0.66623466 -507.6674 0 1502800 -507.6674 -507.6674 0.026920751 0.064528101 -0.0091091195 0.025343271 -507.6674 0 1502900 -507.6674 -507.6674 -0.00042340228 0.0089509396 -0.0029856432 -0.0072355032 -507.6674 0 1503000 -507.6674 -507.6674 -1.5993587e-07 -2.077466e-06 1.5094393e-06 8.821918e-08 -507.6674 0 1503100 -507.6674 -507.6674 3.7371833e-09 3.7018498e-09 4.0402358e-09 3.4694642e-09 -507.6674 0 1503129 -507.6674 -507.6674 -5.0117521e-09 -5.2445057e-09 -7.5726518e-09 -2.2180988e-09 -507.6674 0 Loop time of 1.41654 on 1 procs for 622 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.665370715 -507.667401493 -507.667401493 Force two-norm initial, final = 0.725989 7.63503e-12 Force max component initial, final = 0.515503 5.9807e-12 Final line search alpha, max atom move = 1 5.9807e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 86.87 Neigh | 0.073352 | 0.073352 | 0.073352 | 0.0 | 5.18 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 1.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.09135 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503129 -507.56871 -507.56871 50.072723 -553.54483 -90.24229 794.00529 -507.56871 0 1503200 -507.57174 -507.57174 -12.2382 -15.147591 31.764903 -53.331914 -507.57174 0 1503300 -507.57178 -507.57178 0.82293057 5.4106206 -2.0215358 -0.92029307 -507.57178 0 1503400 -507.57178 -507.57178 -0.45703448 0.40460123 -2.0024131 0.22670846 -507.57178 0 1503500 -507.57178 -507.57178 -0.0073688391 -0.0259119 -0.0078489791 0.011654362 -507.57178 0 1503600 -507.57178 -507.57178 -0.00011506857 -0.0012727548 -0.00089823502 0.0018257841 -507.57178 0 1503700 -507.57178 -507.57178 -2.5453442e-05 1.049951e-05 -1.3156381e-05 -7.3703455e-05 -507.57178 0 1503800 -507.57178 -507.57178 -1.4029308e-08 8.5133683e-08 1.3478304e-07 -2.6200464e-07 -507.57178 0 1503806 -507.57178 -507.57178 -3.635918e-08 -4.6406046e-09 8.428127e-09 -1.1286506e-07 -507.57178 0 Loop time of 0.887825 on 1 procs for 677 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 = -507.568713524 -507.571779539 -507.571779539 Force two-norm initial, final = 0.80084 1.41505e-10 Force max component initial, final = 0.627133 8.91339e-11 Final line search alpha, max atom move = 1 8.91339e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70762 | 0.70762 | 0.70762 | 0.0 | 79.70 Neigh | 0.056324 | 0.056324 | 0.056324 | 0.0 | 6.34 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 2.47 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.08 Other | | 0.1011 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503806 -507.48146 -507.48146 8.5169335 -567.64505 -119.3771 712.57295 -507.48146 0 1503900 -507.48401 -507.48401 -1.5181633 3.8920981 7.9694586 -16.416047 -507.48401 0 1504000 -507.48401 -507.48401 4.5027529 4.5419821 5.8290396 3.137237 -507.48401 0 1504100 -507.48401 -507.48401 -0.643041 1.6656829 -0.99861366 -2.5961922 -507.48401 0 1504200 -507.48401 -507.48401 0.014734555 0.011133028 0.01596614 0.017104499 -507.48401 0 1504300 -507.48401 -507.48401 0.00022489531 -0.0041868711 0.005471491 -0.00060993398 -507.48401 0 1504400 -507.48401 -507.48401 1.3250601e-06 2.8196087e-06 5.4553207e-07 6.1003943e-07 -507.48401 0 1504500 -507.48401 -507.48401 -4.6880057e-08 -5.1993785e-07 1.5211421e-07 2.2718348e-07 -507.48401 0 1504600 -507.48401 -507.48401 2.6537701e-08 3.0400229e-08 2.5789902e-08 2.342297e-08 -507.48401 0 1504661 -507.48401 -507.48401 -8.3061945e-09 -8.9437513e-09 -7.0358355e-09 -8.9389966e-09 -507.48401 0 Loop time of 0.985635 on 1 procs for 855 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 = -507.481458975 -507.484010486 -507.484010486 Force two-norm initial, final = 0.755627 1.18866e-11 Force max component initial, final = 0.56294 7.06833e-12 Final line search alpha, max atom move = 1 7.06833e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 82.68 Neigh | 0.033536 | 0.033536 | 0.033536 | 0.0 | 3.40 Comm | 0.061022 | 0.061022 | 0.061022 | 0.0 | 6.19 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07516 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504661 -507.4041 -507.4041 -19.126828 -507.45473 -128.8032 578.87744 -507.4041 0 1504700 -507.40577 -507.40577 14.459813 0.226899 21.876149 21.276392 -507.40577 0 1504800 -507.40586 -507.40586 -0.33144235 -0.31231746 -0.40551302 -0.27649656 -507.40586 0 1504900 -507.40586 -507.40586 -0.085317017 -2.6667997 0.31391496 2.0969337 -507.40586 0 1505000 -507.40586 -507.40586 0.17607037 0.1614959 0.20021123 0.16650397 -507.40586 0 1505100 -507.40586 -507.40586 -0.00056677162 0.03769509 -0.00027419988 -0.039121205 -507.40586 0 1505200 -507.40586 -507.40586 -2.2831003e-05 0.0002946392 -9.7875666e-07 -0.00036215345 -507.40586 0 1505300 -507.40586 -507.40586 -3.6056359e-08 4.0367301e-07 9.3797508e-07 -1.4498172e-06 -507.40586 0 1505376 -507.40586 -507.40586 9.1526183e-07 1.2867965e-06 7.2426244e-07 7.347265e-07 -507.40586 0 Loop time of 0.822347 on 1 procs for 715 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 = -507.404103501 -507.405857069 -507.405857069 Force two-norm initial, final = 0.641486 1.30501e-09 Force max component initial, final = 0.457405 1.01708e-09 Final line search alpha, max atom move = 1 1.01708e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71201 | 0.71201 | 0.71201 | 0.0 | 86.58 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 2.99 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 2.62 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.06302 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505376 -507.33874 -507.33874 -5.1677742 -364.79976 -117.89372 467.19015 -507.33874 0 1505400 -507.33977 -507.33977 23.299672 87.971978 -22.199224 4.1262626 -507.33977 0 1505500 -507.3399 -507.3399 -0.36518899 -6.4116357 3.716684 1.5993847 -507.3399 0 1505600 -507.3399 -507.3399 -0.18178856 1.7922936 -0.68915813 -1.6485012 -507.3399 0 1505700 -507.3399 -507.3399 1.0285162 0.45971833 0.98295232 1.6428779 -507.3399 0 1505800 -507.3399 -507.3399 0.010716781 0.005065292 0.056338011 -0.029252959 -507.3399 0 1505900 -507.3399 -507.3399 0.0024185049 -0.0011229386 0.00014489837 0.0082335549 -507.3399 0 1506000 -507.3399 -507.3399 0.0021226751 0.0018331381 0.0022508443 0.0022840431 -507.3399 0 1506100 -507.3399 -507.3399 0.00034517582 0.00030500485 0.00039254885 0.00033797375 -507.3399 0 1506200 -507.3399 -507.3399 -1.0090117e-09 -1.3785355e-08 5.0987248e-10 1.0248448e-08 -507.3399 0 1506300 -507.3399 -507.3399 2.3176516e-09 1.7575266e-09 3.7970401e-09 1.398388e-09 -507.3399 0 1506304 -507.3399 -507.3399 7.7322839e-09 2.9806594e-10 1.5727044e-08 7.1717423e-09 -507.3399 0 Loop time of 1.61965 on 1 procs for 928 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 = -507.338742587 -507.339896671 -507.339896671 Force two-norm initial, final = 0.498867 1.37454e-11 Force max component initial, final = 0.36921 1.243e-11 Final line search alpha, max atom move = 1 1.243e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3916 | 1.3916 | 1.3916 | 0.0 | 85.92 Neigh | 0.03925 | 0.03925 | 0.03925 | 0.0 | 2.42 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 2.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1421 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506304 -507.28842 -507.28842 33.355905 -183.87351 -92.359869 376.3011 -507.28842 0 1506400 -507.28912 -507.28912 -0.49339547 -0.81322 0.71437654 -1.3813429 -507.28912 0 1506500 -507.28913 -507.28913 0.099666197 0.32418883 -0.1500124 0.12482216 -507.28913 0 1506600 -507.28913 -507.28913 -0.058639323 -0.43914714 -0.12604549 0.38927467 -507.28913 0 1506700 -507.28913 -507.28913 0.37379045 0.05983427 0.36850805 0.69302901 -507.28913 0 1506800 -507.28913 -507.28913 0.0011113588 0.0011966186 0.0012818239 0.00085563401 -507.28913 0 1506900 -507.28913 -507.28913 1.9539405e-05 7.8812847e-05 8.1621972e-05 -0.0001018166 -507.28913 0 1507000 -507.28913 -507.28913 3.9167216e-06 7.4747889e-06 8.0569931e-07 3.4696766e-06 -507.28913 0 1507092 -507.28913 -507.28913 8.9037859e-10 6.9378962e-09 -1.643939e-08 1.217263e-08 -507.28913 0 Loop time of 1.09431 on 1 procs for 788 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 = -507.288417694 -507.289125239 -507.289125239 Force two-norm initial, final = 0.356764 1.93689e-11 Force max component initial, final = 0.297423 1.29951e-11 Final line search alpha, max atom move = 1 1.29951e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92577 | 0.92577 | 0.92577 | 0.0 | 84.60 Neigh | 0.050055 | 0.050055 | 0.050055 | 0.0 | 4.57 Comm | 0.041271 | 0.041271 | 0.041271 | 0.0 | 3.77 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.08 Other | | 0.0762 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507092 -507.25525 -507.25525 63.299289 -33.433549 -58.143539 281.47495 -507.25525 0 1507100 -507.25552 -507.25552 -26.432054 -27.317661 -53.796844 1.8183445 -507.25552 0 1507200 -507.25559 -507.25559 1.8451829 0.68144377 3.8650105 0.98909442 -507.25559 0 1507300 -507.25559 -507.25559 0.52810332 1.2532115 -0.23895213 0.57005057 -507.25559 0 1507400 -507.25559 -507.25559 0.13387368 0.041734854 0.2689062 0.090979986 -507.25559 0 1507500 -507.25559 -507.25559 0.0015820263 -0.018428425 0.025176458 -0.0020019536 -507.25559 0 1507516 -507.25559 -507.25559 0.00048685291 0.0017855513 -0.0010653475 0.00074035491 -507.25559 0 Loop time of 0.462087 on 1 procs for 424 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 = -507.255245112 -507.255592982 -507.255592982 Force two-norm initial, final = 0.240606 1.84193e-06 Force max component initial, final = 0.222504 1.41162e-06 Final line search alpha, max atom move = 1 1.41162e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39358 | 0.39358 | 0.39358 | 0.0 | 85.18 Neigh | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.62 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 2.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.0381 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507516 -507.23928 -507.23928 52.158207 20.695281 -22.026445 157.80578 -507.23928 0 1507600 -507.23937 -507.23937 2.9935841 0.31584225 5.2429132 3.4219969 -507.23937 0 1507700 -507.23937 -507.23937 -1.2893394 -2.1274994 0.79904333 -2.539562 -507.23937 0 1507800 -507.23937 -507.23937 -0.49489872 -1.6587483 -0.37228566 0.54633776 -507.23937 0 1507900 -507.23937 -507.23937 0.069169545 0.38519781 -0.13055645 -0.047132729 -507.23937 0 1508000 -507.23937 -507.23937 -0.016454278 0.0015688523 -0.041532119 -0.0093995661 -507.23937 0 1508100 -507.23937 -507.23937 9.3277385e-05 -0.00088853061 -0.0013636114 0.0025319742 -507.23937 0 1508200 -507.23937 -507.23937 7.8367615e-06 1.5541791e-05 8.264759e-06 -2.9626543e-07 -507.23937 0 1508300 -507.23937 -507.23937 -3.1633384e-07 -1.6201011e-07 -5.9153541e-07 -1.9545602e-07 -507.23937 0 1508400 -507.23937 -507.23937 3.8688392e-09 3.384311e-09 4.3960115e-10 7.7826055e-09 -507.23937 0 1508477 -507.23937 -507.23937 8.3630768e-10 2.5226883e-11 1.7491173e-09 7.3457885e-10 -507.23937 0 Loop time of 1.74446 on 1 procs for 961 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.239283528 -507.239366562 -507.239366562 Force two-norm initial, final = 0.131124 2.0542e-12 Force max component initial, final = 0.124761 1.38296e-12 Final line search alpha, max atom move = 1 1.38296e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 87.27 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.14 Comm | 0.04874 | 0.04874 | 0.04874 | 0.0 | 2.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.1523 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508477 -507.24008 -507.24008 32.101128 61.72356 12.358464 22.22136 -507.24008 0 1508500 -507.24009 -507.24009 10.183486 5.0662891 7.8931098 17.59106 -507.24009 0 1508600 -507.24009 -507.24009 0.41104051 0.34897525 2.3381639 -1.4540177 -507.24009 0 1508700 -507.24009 -507.24009 -0.10298297 0.62786978 -0.4558276 -0.48099109 -507.24009 0 1508800 -507.24009 -507.24009 -0.2907898 -0.26360109 -0.49010589 -0.11866241 -507.24009 0 1508900 -507.24009 -507.24009 -0.00019760776 0.0033037616 0.0018190873 -0.0057156722 -507.24009 0 1509000 -507.24009 -507.24009 -7.1919525e-05 -7.6909598e-05 -7.1685743e-05 -6.7163233e-05 -507.24009 0 1509100 -507.24009 -507.24009 6.1577677e-10 1.3219178e-07 -5.6931812e-08 -7.3412632e-08 -507.24009 0 1509200 -507.24009 -507.24009 -1.5511277e-08 -6.6713718e-08 7.4499741e-09 1.2729914e-08 -507.24009 0 1509300 -507.24009 -507.24009 -1.1206169e-08 -1.6898334e-08 -2.6349156e-08 9.6289851e-09 -507.24009 0 1509337 -507.24009 -507.24009 1.4693432e-09 -8.2882088e-09 1.7019876e-09 1.0994251e-08 -507.24009 0 Loop time of 1.38777 on 1 procs for 860 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.240076278 -507.240091431 -507.240091431 Force two-norm initial, final = 0.0561337 1.22799e-11 Force max component initial, final = 0.0488023 8.69279e-12 Final line search alpha, max atom move = 1 8.69279e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 89.37 Neigh | 0.0046902 | 0.0046902 | 0.0046902 | 0.0 | 0.34 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 1.80 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1167 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509337 -507.25918 -507.25918 3.2236308 94.798868 42.553175 -127.68115 -507.25918 0 1509400 -507.25935 -507.25935 4.457735 -4.2070724 14.690235 2.8900428 -507.25935 0 1509500 -507.25936 -507.25936 1.6641507 0.1553505 5.8621435 -1.0250419 -507.25936 0 1509600 -507.25936 -507.25936 0.8614954 1.1898148 1.1096355 0.28503597 -507.25936 0 1509700 -507.25936 -507.25936 0.0086598847 -0.020260401 -0.083619945 0.12986 -507.25936 0 1509800 -507.25936 -507.25936 5.5444707e-05 1.5630403e-05 0.00012398087 2.6722847e-05 -507.25936 0 1509900 -507.25936 -507.25936 1.655262e-06 1.3118667e-06 2.2850897e-06 1.3688295e-06 -507.25936 0 1510000 -507.25936 -507.25936 1.0265824e-08 -1.8038502e-08 4.3199998e-08 5.6359761e-09 -507.25936 0 1510100 -507.25936 -507.25936 4.3621136e-09 2.8405245e-10 1.1125448e-08 1.6768406e-09 -507.25936 0 1510101 -507.25936 -507.25936 2.3650482e-09 6.274188e-09 2.3367162e-09 -1.5157595e-09 -507.25936 0 Loop time of 0.878385 on 1 procs for 764 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 = -507.259176631 -507.259358389 -507.259358389 Force two-norm initial, final = 0.143339 5.75131e-12 Force max component initial, final = 0.100954 4.96045e-12 Final line search alpha, max atom move = 1 4.96045e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74573 | 0.74573 | 0.74573 | 0.0 | 84.90 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.55 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 4.70 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07683 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510101 -507.29811 -507.29811 3.6190836 203.76087 68.272994 -261.17661 -507.29811 0 1510200 -507.29865 -507.29865 3.2334577 3.1941744 3.4137102 3.0924885 -507.29865 0 1510300 -507.29865 -507.29865 -0.035328133 0.41696733 0.62389819 -1.1468499 -507.29865 0 1510400 -507.29865 -507.29865 -0.020143558 0.0094258013 0.035065299 -0.10492177 -507.29865 0 1510500 -507.29865 -507.29865 0.0055633622 0.0061095556 0.0013029562 0.0092775748 -507.29865 0 1510600 -507.29865 -507.29865 4.3428663e-07 8.6576057e-07 8.5493678e-07 -4.1783745e-07 -507.29865 0 1510700 -507.29865 -507.29865 -1.6812229e-08 -1.1657773e-08 -2.3779585e-08 -1.4999328e-08 -507.29865 0 1510800 -507.29865 -507.29865 -2.3244768e-08 -1.6091751e-08 -5.288702e-08 -7.5553296e-10 -507.29865 0 1510816 -507.29865 -507.29865 -2.0767165e-09 -5.2327082e-09 -3.5284185e-09 2.5309771e-09 -507.29865 0 Loop time of 0.934974 on 1 procs for 715 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 = -507.298113546 -507.29865022 -507.29865022 Force two-norm initial, final = 0.284827 7.10718e-12 Force max component initial, final = 0.206491 4.13645e-12 Final line search alpha, max atom move = 1 4.13645e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81336 | 0.81336 | 0.81336 | 0.0 | 86.99 Neigh | 0.020331 | 0.020331 | 0.020331 | 0.0 | 2.17 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 4.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.06264 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510816 -507.35621 -507.35621 25.550517 361.11488 88.584619 -373.04795 -507.35621 0 1510900 -507.3572 -507.3572 1.8501804 1.4603325 4.9794359 -0.88922726 -507.3572 0 1511000 -507.3572 -507.3572 0.90206925 1.4807082 -1.2251995 2.450699 -507.3572 0 1511100 -507.3572 -507.3572 -0.95912557 -3.0565125 -0.095129563 0.27426534 -507.3572 0 1511200 -507.35721 -507.35721 0.0019362178 0.16786276 -0.11938585 -0.042668254 -507.35721 0 1511300 -507.35721 -507.35721 0.24159507 0.12186647 0.38493079 0.21798794 -507.35721 0 1511302 -507.35721 -507.35721 -0.043768073 -0.022542808 -0.021747127 -0.087014285 -507.35721 0 Loop time of 0.761939 on 1 procs for 486 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 = -507.356207864 -507.357205395 -507.357205395 Force two-norm initial, final = 0.436475 9.29816e-05 Force max component initial, final = 0.294903 6.87899e-05 Final line search alpha, max atom move = 1 6.87899e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66871 | 0.66871 | 0.66871 | 0.0 | 87.76 Neigh | 0.016476 | 0.016476 | 0.016476 | 0.0 | 2.16 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 1.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.06103 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511302 -507.4311 -507.4311 39.836931 499.57548 101.38932 -481.454 -507.4311 0 1511400 -507.43265 -507.43265 6.8834695 -1.1259225 5.3923525 16.383978 -507.43265 0 1511500 -507.43266 -507.43266 6.3651131 6.0404609 4.9176032 8.1372751 -507.43266 0 1511600 -507.43266 -507.43266 -0.16396328 0.46009108 -0.34664765 -0.60533328 -507.43266 0 1511700 -507.43266 -507.43266 -0.0017968919 0.0078789153 -0.010735964 -0.002533627 -507.43266 0 1511800 -507.43266 -507.43266 2.5341882e-07 -9.2974341e-06 1.7651503e-06 8.2925403e-06 -507.43266 0 1511900 -507.43266 -507.43266 -2.0502041e-08 -4.9975534e-08 -1.986825e-08 8.337661e-09 -507.43266 0 1511970 -507.43266 -507.43266 4.2856882e-09 6.0289684e-09 3.0780913e-09 3.7500049e-09 -507.43266 0 Loop time of 0.853563 on 1 procs for 668 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 = -507.431099103 -507.432663168 -507.432663168 Force two-norm initial, final = 0.577251 7.02582e-12 Force max component initial, final = 0.394869 4.76392e-12 Final line search alpha, max atom move = 1 4.76392e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74559 | 0.74559 | 0.74559 | 0.0 | 87.35 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.21 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.05908 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511970 -507.52009 -507.52009 19.471828 569.5709 100.24343 -611.39884 -507.52009 0 1512000 -507.52224 -507.52224 -27.598446 -33.055308 -34.772613 -14.967418 -507.52224 0 1512100 -507.52239 -507.52239 3.3598953 11.092543 -17.970755 16.957898 -507.52239 0 1512200 -507.5224 -507.5224 -5.6123061 -6.2044398 -6.8018635 -3.8306151 -507.5224 0 1512300 -507.5224 -507.5224 2.066789 1.8626674 1.5559657 2.781734 -507.5224 0 1512391 -507.5224 -507.5224 0.33299344 0.27563541 0.42360086 0.29974405 -507.5224 0 Loop time of 0.804415 on 1 procs for 421 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.520087876 -507.522402371 -507.522402371 Force two-norm initial, final = 0.692384 0.000513899 Force max component initial, final = 0.483177 0.000334719 Final line search alpha, max atom move = 1 0.000334719 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 71.36 Neigh | 0.15274 | 0.15274 | 0.15274 | 0.0 | 18.99 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 2.13 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.05991 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512391 -507.62158 -507.62158 -58.300004 532.45505 71.184386 -778.53945 -507.62158 0 1512400 -507.6238 -507.6238 -109.25045 -62.609977 -207.85091 -57.290459 -507.6238 0 1512500 -507.62481 -507.62481 -29.118737 -59.579662 -9.5899445 -18.186606 -507.62481 0 1512600 -507.62482 -507.62482 3.1416018 6.0459523 1.9262286 1.4526245 -507.62482 0 1512700 -507.62482 -507.62482 1.4745958 2.8016615 2.0993393 -0.4772134 -507.62482 0 1512800 -507.62482 -507.62482 0.26686715 0.65905357 -0.47149679 0.61304467 -507.62482 0 1512900 -507.62482 -507.62482 -0.0044324367 -0.0028976171 -0.0063180964 -0.0040815966 -507.62482 0 1513000 -507.62482 -507.62482 8.1253982e-05 7.3235539e-05 4.9510284e-05 0.00012101612 -507.62482 0 1513098 -507.62482 -507.62482 3.506948e-08 6.0268256e-08 7.1859365e-08 -2.691918e-08 -507.62482 0 Loop time of 1.33234 on 1 procs for 707 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 = -507.621582567 -507.624824624 -507.624824624 Force two-norm initial, final = 0.780231 1.58208e-10 Force max component initial, final = 0.615141 5.67667e-11 Final line search alpha, max atom move = 1 5.67667e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 83.46 Neigh | 0.052007 | 0.052007 | 0.052007 | 0.0 | 3.90 Comm | 0.04275 | 0.04275 | 0.04275 | 0.0 | 3.21 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1246 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513098 -507.73219 -507.73219 -48.498049 552.32582 63.455557 -761.27552 -507.73219 0 1513100 -507.73241 -507.73241 -397.14833 -571.37814 -281.55239 -338.51445 -507.73241 0 1513200 -507.73473 -507.73473 -6.9468188 26.658331 -8.1057677 -39.39302 -507.73473 0 1513300 -507.73477 -507.73477 4.0426102 10.633757 5.1082232 -3.6141495 -507.73477 0 1513400 -507.73478 -507.73478 -4.2800656 -3.4123771 -4.3172883 -5.1105314 -507.73478 0 1513500 -507.73478 -507.73478 -0.23724814 0.49830821 0.13391232 -1.343965 -507.73478 0 1513600 -507.73478 -507.73478 -0.041279136 0.032019708 -0.52616293 0.37030581 -507.73478 0 1513700 -507.73478 -507.73478 -0.12519558 0.31989148 0.13168042 -0.82715865 -507.73478 0 1513800 -507.73478 -507.73478 -0.036390241 -0.012303551 -0.022888563 -0.073978609 -507.73478 0 1513900 -507.73478 -507.73478 -3.9648142e-06 -1.5301539e-06 -1.1542279e-06 -9.2100608e-06 -507.73478 0 1514000 -507.73478 -507.73478 -1.2600142e-06 -1.8713837e-06 -6.7928935e-07 -1.2293696e-06 -507.73478 0 1514100 -507.73478 -507.73478 1.0136616e-08 1.973877e-08 1.7383799e-08 -6.7127206e-09 -507.73478 0 1514200 -507.73478 -507.73478 8.0086468e-08 1.2239109e-07 5.787904e-08 5.9989275e-08 -507.73478 0 1514300 -507.73478 -507.73478 2.9330919e-09 2.9243912e-09 3.6416357e-09 2.2332487e-09 -507.73478 0 1514313 -507.73478 -507.73478 3.8551939e-10 2.9758823e-09 1.5985047e-09 -3.4178288e-09 -507.73478 0 Loop time of 2.38252 on 1 procs for 1215 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 = -507.73218581 -507.734780045 -507.734780045 Force two-norm initial, final = 0.772253 4.13826e-12 Force max component initial, final = 0.601343 2.70021e-12 Final line search alpha, max atom move = 1 2.70021e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9612 | 1.9612 | 1.9612 | 0.0 | 82.32 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 5.63 Comm | 0.087185 | 0.087185 | 0.087185 | 0.0 | 3.66 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.06 Other | | 0.1983 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 126 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 : 1514313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514313 -507.83962 -507.83962 16.98758 578.87767 89.099768 -617.01469 -507.83962 0 1514400 -507.8412 -507.8412 13.750949 9.4480151 36.128565 -4.3237327 -507.8412 0 1514500 -507.84121 -507.84121 -1.1518742 -0.36244967 -0.36169385 -2.731479 -507.84121 0 1514600 -507.84121 -507.84121 -0.13352127 -0.65359438 0.31957069 -0.066540112 -507.84121 0 1514700 -507.84121 -507.84121 -0.86273016 -0.82555193 -1.2399234 -0.52271512 -507.84121 0 1514800 -507.84121 -507.84121 -0.069794153 -0.091487256 -0.062637058 -0.055258147 -507.84121 0 1514881 -507.84121 -507.84121 0.0014085776 0.0002541527 -0.0014308272 0.0054024074 -507.84121 0 Loop time of 1.09919 on 1 procs for 568 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 = -507.839621597 -507.841211016 -507.841211016 Force two-norm initial, final = 0.690942 4.42234e-06 Force max component initial, final = 0.487297 4.26745e-06 Final line search alpha, max atom move = 1 4.26745e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90651 | 0.90651 | 0.90651 | 0.0 | 82.47 Neigh | 0.053284 | 0.053284 | 0.053284 | 0.0 | 4.85 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 2.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.1069 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514881 -507.93529 -507.93529 6.1399305 484.78377 113.30218 -579.66616 -507.93529 0 1514900 -507.93648 -507.93648 -94.028592 -205.58214 -87.695396 11.191759 -507.93648 0 1515000 -507.93667 -507.93667 -9.1722925 -23.320446 6.1478527 -10.344284 -507.93667 0 1515100 -507.93669 -507.93669 1.7318207 -1.9211212 7.9896688 -0.8730856 -507.93669 0 1515200 -507.93669 -507.93669 0.42844864 -0.76704173 1.5840762 0.46831143 -507.93669 0 1515300 -507.93669 -507.93669 0.078204335 -0.048745255 -0.12610108 0.40945934 -507.93669 0 1515400 -507.93669 -507.93669 -9.4257992e-05 -0.0003033552 -0.00038216245 0.00040274367 -507.93669 0 1515500 -507.93669 -507.93669 -8.288657e-05 -6.3869725e-05 -7.3873682e-05 -0.0001109163 -507.93669 0 1515600 -507.93669 -507.93669 -1.613479e-07 -3.0902055e-07 -4.9412316e-07 3.1910001e-07 -507.93669 0 1515672 -507.93669 -507.93669 -7.5131527e-09 -3.6142194e-08 -1.8037242e-08 3.1639978e-08 -507.93669 0 Loop time of 1.49873 on 1 procs for 791 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.935293843 -507.936691903 -507.936691903 Force two-norm initial, final = 0.621691 4.15185e-11 Force max component initial, final = 0.457758 2.85329e-11 Final line search alpha, max atom move = 1 2.85329e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 84.75 Neigh | 0.058251 | 0.058251 | 0.058251 | 0.0 | 3.89 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 2.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.07 Other | | 0.1263 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 117 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 : 1515672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515672 -508.01683 -508.01683 -53.341241 315.83244 135.48279 -611.33895 -508.01683 0 1515700 -508.01814 -508.01814 -160.67434 -164.29034 -282.23179 -35.500892 -508.01814 0 1515800 -508.01834 -508.01834 -19.06634 -11.430906 -3.4349915 -42.333122 -508.01834 0 1515900 -508.01837 -508.01837 -8.7038129 -5.7764517 -4.7290489 -15.605938 -508.01837 0 1516000 -508.01837 -508.01837 0.72418218 -0.32337279 -0.73493864 3.230858 -508.01837 0 1516100 -508.01837 -508.01837 -0.10745269 -0.0071384093 -0.14016293 -0.17505673 -508.01837 0 1516200 -508.01837 -508.01837 -0.026280756 -0.034955504 -0.033685198 -0.010201565 -508.01837 0 1516300 -508.01837 -508.01837 0.00056148544 -0.0018997332 0.00018629851 0.003397891 -508.01837 0 1516400 -508.01837 -508.01837 2.5263786e-07 -0.00042355027 0.00044798361 -2.3675433e-05 -508.01837 0 1516500 -508.01837 -508.01837 -4.5457062e-07 -3.4265609e-07 -5.4336868e-07 -4.7768707e-07 -508.01837 0 1516600 -508.01837 -508.01837 -3.9275249e-08 -3.337527e-08 -5.4679263e-08 -2.9771214e-08 -508.01837 0 1516692 -508.01837 -508.01837 -4.7614947e-08 -3.376053e-08 -5.5007945e-08 -5.4076365e-08 -508.01837 0 Loop time of 1.78896 on 1 procs for 1020 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.016834196 -508.018368616 -508.018368616 Force two-norm initial, final = 0.574657 8.38842e-11 Force max component initial, final = 0.482728 4.34301e-11 Final line search alpha, max atom move = 1 4.34301e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 80.34 Neigh | 0.16798 | 0.16798 | 0.16798 | 0.0 | 9.39 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 2.53 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.07 Other | | 0.137 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 322 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 : 1516692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516692 -508.0836 -508.0836 -110.79192 109.42599 154.19482 -595.99656 -508.0836 0 1516700 -508.08458 -508.08458 110.63566 140.94905 101.48526 89.472675 -508.08458 0 1516800 -508.08502 -508.08502 3.2712556 -5.684113 4.7781341 10.719746 -508.08502 0 1516900 -508.08503 -508.08503 0.70262663 0.74188393 1.3202404 0.045755569 -508.08503 0 1517000 -508.08503 -508.08503 -0.071029547 0.052892818 0.011967381 -0.27794884 -508.08503 0 1517100 -508.08503 -508.08503 -0.0053383312 0.010296446 0.020580071 -0.04689151 -508.08503 0 1517200 -508.08503 -508.08503 2.660829e-05 0.00054318698 -0.00030045689 -0.00016290522 -508.08503 0 1517300 -508.08503 -508.08503 9.1294752e-06 -6.9824029e-05 -2.5228729e-05 0.00012244118 -508.08503 0 1517400 -508.08503 -508.08503 -2.5650237e-08 -3.999748e-08 -2.5054724e-08 -1.1898507e-08 -508.08503 0 1517500 -508.08503 -508.08503 -1.7462009e-09 -5.9306533e-11 -6.7528438e-09 1.5735476e-09 -508.08503 0 1517551 -508.08503 -508.08503 -3.3508324e-10 -9.7460447e-10 3.2280265e-10 -3.5344791e-10 -508.08503 0 Loop time of 1.93306 on 1 procs for 859 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 = -508.083601223 -508.085027567 -508.085027567 Force two-norm initial, final = 0.51479 1.65197e-12 Force max component initial, final = 0.470556 7.69312e-13 Final line search alpha, max atom move = 1 7.69312e-13 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 80.16 Neigh | 0.14754 | 0.14754 | 0.14754 | 0.0 | 7.63 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 2.42 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.188 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 134 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 : 1517551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517551 -508.13401 -508.13401 -146.41366 -118.27203 150.75523 -471.72417 -508.13401 0 1517600 -508.13484 -508.13484 -23.704205 22.795761 -49.75054 -44.157834 -508.13484 0 1517700 -508.13488 -508.13488 0.1406588 -1.0891598 -0.14430697 1.6554432 -508.13488 0 1517800 -508.13488 -508.13488 -0.015474156 0.013709019 -0.012832216 -0.047299272 -508.13488 0 1517900 -508.13488 -508.13488 0.00039154542 0.00063542815 0.00023376067 0.00030544744 -508.13488 0 1518000 -508.13488 -508.13488 -4.0315839e-08 -3.3415164e-08 -6.5725529e-08 -2.1806824e-08 -508.13488 0 1518100 -508.13488 -508.13488 -2.0921634e-08 -2.5369632e-08 -9.3004124e-09 -2.8094857e-08 -508.13488 0 1518188 -508.13488 -508.13488 2.1765402e-09 1.9098115e-09 6.5967586e-09 -1.9769496e-09 -508.13488 0 Loop time of 0.65628 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.134011328 -508.134875906 -508.134875906 Force two-norm initial, final = 0.417536 5.87638e-12 Force max component initial, final = 0.372384 5.20645e-12 Final line search alpha, max atom move = 1 5.20645e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56539 | 0.56539 | 0.56539 | 0.0 | 86.15 Neigh | 0.015294 | 0.015294 | 0.015294 | 0.0 | 2.33 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 2.87 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.056 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518188 -508.16552 -508.16552 -162.54827 -355.07897 126.62535 -259.19118 -508.16552 0 1518200 -508.16574 -508.16574 -7.8879449 -8.5356233 -15.697093 0.56888111 -508.16574 0 1518300 -508.16579 -508.16579 1.6926236 7.8763387 -5.7858774 2.9874095 -508.16579 0 1518400 -508.16579 -508.16579 -1.1505245 -1.9898657 0.37006105 -1.8317689 -508.16579 0 1518500 -508.16579 -508.16579 0.31074102 0.092620781 0.40536374 0.43423855 -508.16579 0 1518600 -508.16579 -508.16579 -0.00045190558 0.012913259 -0.024993749 0.010724773 -508.16579 0 1518700 -508.16579 -508.16579 -7.661238e-06 8.4548827e-05 0.0001833064 -0.00029083894 -508.16579 0 1518800 -508.16579 -508.16579 -7.7818969e-09 -1.8229547e-08 1.4879343e-07 -1.5390957e-07 -508.16579 0 1518900 -508.16579 -508.16579 7.1079399e-08 3.2461471e-08 8.5650362e-08 9.5126364e-08 -508.16579 0 1518918 -508.16579 -508.16579 5.2352506e-10 1.5259792e-08 -4.6687136e-10 -1.3222345e-08 -508.16579 0 Loop time of 1.02656 on 1 procs for 730 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 = -508.165521469 -508.165790676 -508.165790676 Force two-norm initial, final = 0.36609 1.68564e-11 Force max component initial, final = 0.280263 1.20447e-11 Final line search alpha, max atom move = 1 1.20447e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89481 | 0.89481 | 0.89481 | 0.0 | 87.17 Neigh | 0.01677 | 0.01677 | 0.01677 | 0.0 | 1.63 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 2.14 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.09209 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518918 -508.17645 -508.17645 -141.98655 -525.98071 117.49865 -17.477594 -508.17645 0 1519000 -508.17651 -508.17651 1.609349 7.8021976 -0.22901057 -2.7451401 -508.17651 0 1519100 -508.17652 -508.17652 1.0327397 2.3053354 1.5750472 -0.78216348 -508.17652 0 1519200 -508.17652 -508.17652 -0.80947203 -0.47177634 -1.6827915 -0.27384826 -508.17652 0 1519300 -508.17652 -508.17652 -0.002923581 -0.0045054984 -0.0044818297 0.00021658518 -508.17652 0 1519400 -508.17652 -508.17652 -6.7763296e-06 2.1100262e-05 -4.6548628e-05 5.1193775e-06 -508.17652 0 1519500 -508.17652 -508.17652 -1.8012825e-08 1.9714058e-07 1.7417851e-08 -2.6859691e-07 -508.17652 0 1519600 -508.17652 -508.17652 3.5165555e-09 2.6520125e-09 3.0101628e-09 4.8874911e-09 -508.17652 0 1519625 -508.17652 -508.17652 -3.2302351e-09 -6.4914681e-09 -2.4918744e-09 -7.0736279e-10 -508.17652 0 Loop time of 0.907063 on 1 procs for 707 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 = -508.176448283 -508.176515977 -508.176515977 Force two-norm initial, final = 0.425871 5.63337e-12 Force max component initial, final = 0.415105 5.12379e-12 Final line search alpha, max atom move = 1 5.12379e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81713 | 0.81713 | 0.81713 | 0.0 | 90.09 Neigh | 0.0052745 | 0.0052745 | 0.0052745 | 0.0 | 0.58 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 2.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.06345 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519625 -508.16639 -508.16639 -99.602132 -592.05609 122.31037 170.93933 -508.16639 0 1519700 -508.16658 -508.16658 -3.9024046 -2.9095338 -5.3424095 -3.4552706 -508.16658 0 1519800 -508.16658 -508.16658 -0.45339389 -0.47242261 0.0089843853 -0.89674345 -508.16658 0 1519900 -508.16658 -508.16658 0.063422239 -0.043690904 0.31587607 -0.08191845 -508.16658 0 1520000 -508.16658 -508.16658 0.011845796 0.034776482 -0.0049609582 0.0057218641 -508.16658 0 1520100 -508.16658 -508.16658 0.00039694966 -6.0930124e-05 0.0012275691 2.4210017e-05 -508.16658 0 1520200 -508.16658 -508.16658 0.00013576736 0.00014092759 0.00015707674 0.00010929776 -508.16658 0 1520300 -508.16658 -508.16658 7.9575273e-09 1.1534542e-08 4.8206363e-09 7.5174035e-09 -508.16658 0 1520400 -508.16658 -508.16658 -2.5104668e-09 -4.089142e-09 -2.0455594e-09 -1.3966989e-09 -508.16658 0 1520456 -508.16658 -508.16658 -4.9359322e-10 -6.7921934e-10 4.0677389e-10 -1.2083342e-09 -508.16658 0 Loop time of 1.1456 on 1 procs for 831 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 = -508.166392295 -508.166582277 -508.166582277 Force two-norm initial, final = 0.498065 1.8378e-12 Force max component initial, final = 0.467215 9.53416e-13 Final line search alpha, max atom move = 1 9.53416e-13 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98188 | 0.98188 | 0.98188 | 0.0 | 85.71 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.35 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 2.12 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.08 Other | | 0.1343 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520456 -508.1351 -508.1351 -71.637107 -616.61383 136.11702 265.58548 -508.1351 0 1520500 -508.1354 -508.1354 -7.2116353 -7.8926531 -5.7368732 -8.0053797 -508.1354 0 1520600 -508.13541 -508.13541 1.1244343 1.923124 1.2084516 0.24172732 -508.13541 0 1520700 -508.13541 -508.13541 0.50084908 0.082951406 -0.26529075 1.6848866 -508.13541 0 1520800 -508.13541 -508.13541 -0.38996764 -0.50870111 -0.60133221 -0.059869592 -508.13541 0 1520900 -508.13541 -508.13541 -0.004598202 -0.0050975859 -0.00796161 -0.00073540998 -508.13541 0 1520966 -508.13541 -508.13541 0.0026639319 0.0038225715 -0.0038456753 0.0080148996 -508.13541 0 Loop time of 1.06997 on 1 procs for 510 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 = -508.135099293 -508.135409248 -508.135409248 Force two-norm initial, final = 0.544694 7.64429e-06 Force max component initial, final = 0.486574 6.32369e-06 Final line search alpha, max atom move = 1 6.32369e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87975 | 0.87975 | 0.87975 | 0.0 | 82.22 Neigh | 0.031553 | 0.031553 | 0.031553 | 0.0 | 2.95 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 2.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.1365 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520966 -508.20769 -508.20769 -213.73444 -87.099016 33.868874 -587.97319 -508.20769 0 1521000 -508.20862 -508.20862 12.619478 16.06649 11.096162 10.695781 -508.20862 0 1521100 -508.20868 -508.20868 -1.0743625 0.12169479 -2.6844618 -0.66032034 -508.20868 0 1521200 -508.20868 -508.20868 -0.33203002 -0.14382188 -0.24247722 -0.60979096 -508.20868 0 1521300 -508.20868 -508.20868 -0.03827513 -0.015418781 -0.033253154 -0.066153454 -508.20868 0 1521318 -508.20868 -508.20868 -0.0030975898 0.0018087862 0.0003832203 -0.011484776 -508.20868 0 Loop time of 0.435691 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.207692282 -508.20867592 -508.20867592 Force two-norm initial, final = 0.488842 1.87637e-05 Force max component initial, final = 0.463962 9.06285e-06 Final line search alpha, max atom move = 1 9.06285e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36509 | 0.36509 | 0.36509 | 0.0 | 83.80 Neigh | 0.019249 | 0.019249 | 0.019249 | 0.0 | 4.42 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03811 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521318 -508.16077 -508.16077 20.080942 -580.06104 266.59234 373.71152 -508.16077 0 1521400 -508.16123 -508.16123 -46.005982 -35.127391 -39.314668 -63.575886 -508.16123 0 1521500 -508.16124 -508.16124 1.198494 4.1585132 0.86449799 -1.427529 -508.16124 0 1521600 -508.16124 -508.16124 -0.22623578 0.46977023 -0.64291539 -0.50556218 -508.16124 0 1521700 -508.16124 -508.16124 0.45340432 0.034961561 0.7175982 0.60765321 -508.16124 0 1521768 -508.16124 -508.16124 0.012046487 0.0039746467 0.016304301 0.015860513 -508.16124 0 Loop time of 0.608567 on 1 procs for 450 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.160770293 -508.161238096 -508.161238096 Force two-norm initial, final = 0.590303 2.37107e-05 Force max component initial, final = 0.457655 1.28619e-05 Final line search alpha, max atom move = 1 1.28619e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51862 | 0.51862 | 0.51862 | 0.0 | 85.22 Neigh | 0.028033 | 0.028033 | 0.028033 | 0.0 | 4.61 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.62 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.09 Other | | 0.04536 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521768 -508.09118 -508.09118 47.630161 -544.40175 265.25576 422.03647 -508.09118 0 1521800 -508.09172 -508.09172 -45.945553 -69.486013 -17.696544 -50.654102 -508.09172 0 1521900 -508.09175 -508.09175 3.8298938 4.4495299 3.248789 3.7913624 -508.09175 0 1522000 -508.09175 -508.09175 -0.051921616 1.5446308 -1.8561879 0.15579224 -508.09175 0 1522100 -508.09175 -508.09175 0.087177818 0.28581742 -0.085417775 0.061133805 -508.09175 0 1522200 -508.09175 -508.09175 -0.0057389186 -0.0047934349 -0.0068034922 -0.0056198288 -508.09175 0 1522300 -508.09175 -508.09175 -0.0016989706 -0.0015650892 -0.0015237559 -0.0020080666 -508.09175 0 1522400 -508.09175 -508.09175 -6.221904e-06 -9.1314748e-06 -7.1058311e-06 -2.428406e-06 -508.09175 0 1522500 -508.09175 -508.09175 -2.1222807e-07 -1.0758716e-07 -3.3294193e-07 -1.9615511e-07 -508.09175 0 1522543 -508.09175 -508.09175 4.1259877e-08 -1.7833811e-08 7.6946604e-08 6.4666839e-08 -508.09175 0 Loop time of 1.13374 on 1 procs for 775 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 = -508.091183392 -508.091747089 -508.091747089 Force two-norm initial, final = 0.590916 8.0681e-11 Force max component initial, final = 0.429529 6.07032e-11 Final line search alpha, max atom move = 1 6.07032e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 82.90 Neigh | 0.016769 | 0.016769 | 0.016769 | 0.0 | 1.48 Comm | 0.062288 | 0.062288 | 0.062288 | 0.0 | 5.49 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.08 Other | | 0.1137 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522543 -508.0072 -508.0072 157.49748 -378.25988 262.12238 588.62994 -508.0072 0 1522600 -508.00831 -508.00831 26.470809 5.9529487 46.777715 26.681763 -508.00831 0 1522700 -508.00832 -508.00832 -2.1570789 -2.5031919 -3.3941571 -0.57388781 -508.00832 0 1522800 -508.00832 -508.00832 1.6916159 1.004551 0.29665696 3.7736397 -508.00832 0 1522900 -508.00832 -508.00832 0.089581151 0.21749251 0.1402693 -0.08901836 -508.00832 0 1523000 -508.00832 -508.00832 -0.018356939 -0.018968946 -0.02325494 -0.01284693 -508.00832 0 1523100 -508.00832 -508.00832 6.6800007e-07 1.265679e-05 -9.7749617e-07 -9.6752933e-06 -508.00832 0 1523200 -508.00832 -508.00832 3.6259609e-06 -2.4381794e-06 2.6054689e-06 1.0710593e-05 -508.00832 0 1523300 -508.00832 -508.00832 -1.810233e-08 -4.1147392e-08 1.6918026e-08 -3.0077625e-08 -508.00832 0 1523306 -508.00832 -508.00832 -2.6512542e-08 -4.0502094e-08 -1.7007157e-08 -2.2028375e-08 -508.00832 0 Loop time of 1.24995 on 1 procs for 763 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 = -508.007199419 -508.008324936 -508.008324936 Force two-norm initial, final = 0.607545 4.23229e-11 Force max component initial, final = 0.464441 3.19666e-11 Final line search alpha, max atom move = 1 3.19666e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 84.26 Neigh | 0.012583 | 0.012583 | 0.012583 | 0.0 | 1.01 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 4.11 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.1317 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523306 -507.92388 -507.92388 290.32304 -140.85806 243.00729 768.8199 -507.92388 0 1523400 -507.92588 -507.92588 3.0204036 3.3024778 6.6056843 -0.84695118 -507.92588 0 1523500 -507.92588 -507.92588 -0.19801785 0.022556333 -0.65614782 0.039537948 -507.92588 0 1523600 -507.92588 -507.92588 0.10217323 -0.17433772 0.84411042 -0.36325303 -507.92588 0 1523700 -507.92588 -507.92588 0.33607286 0.18622994 0.43402777 0.38796086 -507.92588 0 1523800 -507.92588 -507.92588 0.034912839 0.096392154 -0.07033857 0.078684934 -507.92588 0 1523900 -507.92588 -507.92588 0.0027019301 0.0046258839 0.0083660459 -0.0048861394 -507.92588 0 1524000 -507.92588 -507.92588 0.0011583019 -0.00019682586 0.00073445264 0.002937279 -507.92588 0 1524100 -507.92588 -507.92588 -5.0699164e-06 -5.2385404e-06 -4.9823593e-06 -4.9888494e-06 -507.92588 0 1524200 -507.92588 -507.92588 3.6634166e-08 2.7903712e-08 3.8900535e-08 4.3098252e-08 -507.92588 0 1524280 -507.92588 -507.92588 -2.3451562e-09 -8.0092261e-09 3.3085805e-09 -2.3348229e-09 -507.92588 0 Loop time of 1.46879 on 1 procs for 974 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 = -507.923883614 -507.925877819 -507.925877819 Force two-norm initial, final = 0.67474 7.44089e-12 Force max component initial, final = 0.606685 6.32203e-12 Final line search alpha, max atom move = 1 6.32203e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 83.38 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 2.87 Comm | 0.070646 | 0.070646 | 0.070646 | 0.0 | 4.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.07 Other | | 0.13 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524280 -507.85345 -507.85345 279.17961 -53.931486 198.01515 693.45518 -507.85345 0 1524300 -507.85493 -507.85493 3.0409668 -4.3852491 4.1502768 9.3578729 -507.85493 0 1524400 -507.85508 -507.85508 -7.8963204 -11.523367 -7.6696108 -4.4959833 -507.85508 0 1524500 -507.85509 -507.85509 0.46177061 -0.1734025 0.38565919 1.1730551 -507.85509 0 1524600 -507.85509 -507.85509 0.63106491 0.40948979 0.59786542 0.8858395 -507.85509 0 1524700 -507.85509 -507.85509 0.00026897758 0.0021715491 -0.0020253715 0.00066075511 -507.85509 0 1524800 -507.85509 -507.85509 0.0012944256 0.0015756557 0.0015342825 0.00077333851 -507.85509 0 1524848 -507.85509 -507.85509 0.00020217581 0.00011211116 0.00023964168 0.00025477458 -507.85509 0 Loop time of 0.75743 on 1 procs for 568 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 = -507.853448882 -507.855085661 -507.855085661 Force two-norm initial, final = 0.596648 3.52875e-07 Force max component initial, final = 0.547336 2.01092e-07 Final line search alpha, max atom move = 1 2.01092e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64123 | 0.64123 | 0.64123 | 0.0 | 84.66 Neigh | 0.019187 | 0.019187 | 0.019187 | 0.0 | 2.53 Comm | 0.017412 | 0.017412 | 0.017412 | 0.0 | 2.30 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.07887 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524848 -507.7992 -507.7992 233.84557 18.792977 149.59935 533.14437 -507.7992 0 1524900 -507.80013 -507.80013 -2.8443249 -7.9228055 4.5023342 -5.1125034 -507.80013 0 1525000 -507.80016 -507.80016 -0.40590399 -0.66125506 -0.077162994 -0.47929392 -507.80016 0 1525100 -507.80016 -507.80016 0.011820895 0.25988823 -0.11972672 -0.10469882 -507.80016 0 1525200 -507.80016 -507.80016 0.17856211 0.098014927 0.23645637 0.20121504 -507.80016 0 1525300 -507.80016 -507.80016 -4.7413042e-05 0.00020635252 -0.00056104951 0.00021245787 -507.80016 0 1525400 -507.80016 -507.80016 -9.4153909e-07 1.3779498e-06 -1.5453677e-06 -2.6571993e-06 -507.80016 0 1525500 -507.80016 -507.80016 -6.7478625e-08 2.8717926e-08 9.2834699e-08 -3.239885e-07 -507.80016 0 1525566 -507.80016 -507.80016 -3.3946173e-09 -1.9526603e-08 -1.5355439e-10 9.4963051e-09 -507.80016 0 Loop time of 0.953079 on 1 procs for 718 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 = -507.799204411 -507.800161343 -507.800161343 Force two-norm initial, final = 0.455946 2.4394e-11 Force max component initial, final = 0.4209 1.54185e-11 Final line search alpha, max atom move = 1 1.54185e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84094 | 0.84094 | 0.84094 | 0.0 | 88.23 Neigh | 0.021109 | 0.021109 | 0.021109 | 0.0 | 2.21 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 2.38 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.08 Other | | 0.06742 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525566 -507.76296 -507.76296 145.06237 20.219777 86.369993 328.59733 -507.76296 0 1525600 -507.76328 -507.76328 1.8080079 2.3266745 5.123024 -2.0256748 -507.76328 0 1525700 -507.76331 -507.76331 0.10219239 -0.65684642 -0.11325124 1.0766748 -507.76331 0 1525800 -507.76331 -507.76331 0.57700924 0.45435371 -0.018012068 1.2946861 -507.76331 0 1525900 -507.76331 -507.76331 0.40063668 0.52502624 0.48220263 0.19468118 -507.76331 0 1526000 -507.76331 -507.76331 -0.011755268 -0.010824821 -0.01307974 -0.011361245 -507.76331 0 1526100 -507.76331 -507.76331 -0.00011010889 -0.00010072499 -8.8068483e-05 -0.00014153319 -507.76331 0 1526200 -507.76331 -507.76331 -2.3780593e-06 7.9467498e-06 6.1490393e-06 -2.1229967e-05 -507.76331 0 1526300 -507.76331 -507.76331 1.223709e-08 -2.0282751e-07 2.0507559e-07 3.4463187e-08 -507.76331 0 1526400 -507.76331 -507.76331 -6.944448e-09 -1.1508353e-07 1.5061447e-08 7.9188744e-08 -507.76331 0 1526439 -507.76331 -507.76331 5.3866622e-09 4.033094e-09 7.4833217e-09 4.6435711e-09 -507.76331 0 Loop time of 1.37271 on 1 procs for 873 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 = -507.762961907 -507.763307545 -507.763307545 Force two-norm initial, final = 0.278593 8.36072e-12 Force max component initial, final = 0.259468 5.90974e-12 Final line search alpha, max atom move = 1 5.90974e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 86.18 Neigh | 0.016647 | 0.016647 | 0.016647 | 0.0 | 1.21 Comm | 0.042689 | 0.042689 | 0.042689 | 0.0 | 3.11 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.07 Other | | 0.1292 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526439 -507.74465 -507.74465 28.16829 -25.670682 9.9435379 100.23201 -507.74465 0 1526500 -507.74468 -507.74468 0.39231725 1.4721138 -3.3519253 3.0567633 -507.74468 0 1526600 -507.74468 -507.74468 0.28947723 -0.57708101 1.1675424 0.27797032 -507.74468 0 1526700 -507.74468 -507.74468 0.052355551 0.36806659 0.15027792 -0.36127786 -507.74468 0 1526800 -507.74468 -507.74468 -0.22783225 0.25390332 0.44295202 -1.3803521 -507.74468 0 1526900 -507.74468 -507.74468 -0.0012538785 -0.0011945981 -0.001337232 -0.0012298053 -507.74468 0 1527000 -507.74468 -507.74468 -2.0712391e-05 -3.7211435e-05 -2.9145181e-05 4.2194424e-06 -507.74468 0 1527100 -507.74468 -507.74468 -5.1447675e-07 3.000402e-06 -8.8929012e-07 -3.6545422e-06 -507.74468 0 1527200 -507.74468 -507.74468 -9.6372811e-09 -9.9382953e-09 -8.2199319e-09 -1.0753616e-08 -507.74468 0 1527252 -507.74468 -507.74468 1.1219799e-08 1.4021398e-08 6.6945532e-09 1.2943444e-08 -507.74468 0 Loop time of 1.61129 on 1 procs for 813 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 = -507.744648015 -507.744680484 -507.744680484 Force two-norm initial, final = 0.0844387 1.61153e-11 Force max component initial, final = 0.0791558 1.10735e-11 Final line search alpha, max atom move = 1 1.10735e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3449 | 1.3449 | 1.3449 | 0.0 | 83.47 Neigh | 0.03445 | 0.03445 | 0.03445 | 0.0 | 2.14 Comm | 0.040527 | 0.040527 | 0.040527 | 0.0 | 2.52 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1903 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527252 -507.74471 -507.74471 -85.512593 -61.432953 -68.973037 -126.13179 -507.74471 0 1527300 -507.74485 -507.74485 -8.5612099 3.128167 -16.709064 -12.102733 -507.74485 0 1527400 -507.74485 -507.74485 -3.5805576 -4.5311347 -3.491149 -2.7193892 -507.74485 0 1527500 -507.74485 -507.74485 0.035257864 0.096237945 0.007038023 0.0024976228 -507.74485 0 1527600 -507.74485 -507.74485 0.018687219 0.022321209 0.031258096 0.0024823525 -507.74485 0 1527700 -507.74485 -507.74485 -9.84664e-05 -0.0010665144 0.00034099851 0.00043011673 -507.74485 0 1527800 -507.74485 -507.74485 -1.0031437e-07 -3.3323732e-07 -2.0623368e-07 2.3852787e-07 -507.74485 0 1527900 -507.74485 -507.74485 2.3896559e-09 3.2196013e-09 1.0711415e-08 -6.7620485e-09 -507.74485 0 1527942 -507.74485 -507.74485 1.6092662e-08 2.940043e-08 2.0640523e-08 -1.7629661e-09 -507.74485 0 Loop time of 0.784424 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.744705138 -507.744849784 -507.744849784 Force two-norm initial, final = 0.134979 2.88139e-11 Force max component initial, final = 0.0996123 2.32178e-11 Final line search alpha, max atom move = 1 2.32178e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68223 | 0.68223 | 0.68223 | 0.0 | 86.97 Neigh | 0.0080972 | 0.0080972 | 0.0080972 | 0.0 | 1.03 Comm | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.84 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.07092 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527942 -507.7645 -507.7645 -176.1352 -56.686805 -140.37755 -331.34123 -507.7645 0 1528000 -507.76512 -507.76512 -21.258803 -36.671602 -12.109057 -14.99575 -507.76512 0 1528100 -507.76513 -507.76513 0.10744919 0.36156055 0.13995165 -0.17916462 -507.76513 0 1528200 -507.76513 -507.76513 -0.06660933 0.091323454 -0.14578234 -0.1453691 -507.76513 0 1528300 -507.76513 -507.76513 0.010071475 0.0095060677 0.0079840865 0.012724271 -507.76513 0 1528400 -507.76513 -507.76513 -3.7982758e-05 -0.00027327967 4.305185e-05 0.00011627955 -507.76513 0 1528500 -507.76513 -507.76513 -1.3695457e-06 -7.4238376e-07 -1.7508932e-06 -1.6153602e-06 -507.76513 0 1528600 -507.76513 -507.76513 7.55189e-09 1.5940231e-08 -4.4448754e-09 1.1160314e-08 -507.76513 0 1528700 -507.76513 -507.76513 1.6798502e-08 6.4635364e-09 2.6122119e-08 1.7809849e-08 -507.76513 0 1528800 -507.76513 -507.76513 1.4910129e-09 5.6135177e-09 -2.3515641e-09 1.2110852e-09 -507.76513 0 1528816 -507.76513 -507.76513 1.5617156e-09 3.8366362e-09 -1.6428606e-09 2.4913714e-09 -507.76513 0 Loop time of 1.37268 on 1 procs for 874 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 = -507.76449845 -507.76513483 -507.76513483 Force two-norm initial, final = 0.307518 4.12588e-12 Force max component initial, final = 0.261655 3.0293e-12 Final line search alpha, max atom move = 1 3.0293e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1736 | 1.1736 | 1.1736 | 0.0 | 85.50 Neigh | 0.016545 | 0.016545 | 0.016545 | 0.0 | 1.21 Comm | 0.062376 | 0.062376 | 0.062376 | 0.0 | 4.54 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.119 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528816 -507.80387 -507.80387 -215.67694 43.245987 -199.39598 -490.88083 -507.80387 0 1528900 -507.80514 -507.80514 -14.703111 1.8467419 -26.184549 -19.771526 -507.80514 0 1529000 -507.80516 -507.80516 3.8448369 3.6919848 4.5251394 3.3173865 -507.80516 0 1529100 -507.80516 -507.80516 -0.28939519 0.039957813 -0.43282864 -0.47531475 -507.80516 0 1529200 -507.80516 -507.80516 -0.00024307784 0.0019399597 -0.0040840768 0.0014148836 -507.80516 0 1529300 -507.80516 -507.80516 -4.0324247e-07 -3.0527029e-06 -3.1883511e-06 5.0313266e-06 -507.80516 0 1529400 -507.80516 -507.80516 2.6082341e-09 2.4365606e-09 4.5510091e-09 8.3713272e-10 -507.80516 0 1529407 -507.80516 -507.80516 -8.7445495e-10 -9.8001247e-10 -2.3063322e-10 -1.4127192e-09 -507.80516 0 Loop time of 0.64492 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.803868278 -507.805161494 -507.805161494 Force two-norm initial, final = 0.446577 5.12581e-12 Force max component initial, final = 0.387573 1.1977e-12 Final line search alpha, max atom move = 1 1.1977e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 82.95 Neigh | 0.037154 | 0.037154 | 0.037154 | 0.0 | 5.76 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 2.99 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.05284 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529407 -507.86071 -507.86071 -238.2815 144.43707 -256.75718 -602.5244 -507.86071 0 1529500 -507.86254 -507.86254 -29.706738 -35.30845 -59.404244 5.5924786 -507.86254 0 1529600 -507.86256 -507.86256 -0.60621286 -0.41511102 -2.4852883 1.0817608 -507.86256 0 1529700 -507.86256 -507.86256 0.98926883 0.69510193 2.4865536 -0.21384908 -507.86256 0 1529800 -507.86256 -507.86256 0.038963038 0.36903636 -0.70737942 0.45523218 -507.86256 0 1529900 -507.86256 -507.86256 -0.004008902 0.079226803 0.071410998 -0.16266451 -507.86256 0 1530000 -507.86256 -507.86256 0.022115204 -0.0058163019 0.033634892 0.038527021 -507.86256 0 1530100 -507.86256 -507.86256 -0.0028150118 -0.0017741042 0.0013588042 -0.0080297352 -507.86256 0 1530200 -507.86256 -507.86256 1.1244317e-06 -2.8980245e-05 -1.367423e-05 4.602777e-05 -507.86256 0 1530300 -507.86256 -507.86256 2.8531948e-08 3.7464072e-08 2.6108929e-08 2.2022842e-08 -507.86256 0 1530347 -507.86256 -507.86256 4.4188837e-10 -6.3246547e-10 -4.2241504e-09 6.1822809e-09 -507.86256 0 Loop time of 1.28931 on 1 procs for 940 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 = -507.860713505 -507.862563199 -507.862563199 Force two-norm initial, final = 0.560317 7.22037e-12 Force max component initial, final = 0.475612 4.88004e-12 Final line search alpha, max atom move = 1 4.88004e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 85.40 Neigh | 0.054385 | 0.054385 | 0.054385 | 0.0 | 4.22 Comm | 0.030903 | 0.030903 | 0.030903 | 0.0 | 2.40 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.07 Other | | 0.1018 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530347 -507.92793 -507.92793 -122.13609 396.44473 -288.9577 -473.8953 -507.92793 0 1530400 -507.92907 -507.92907 16.431449 17.539782 4.3621153 27.39245 -507.92907 0 1530500 -507.92909 -507.92909 3.3246603 4.9772222 1.4281091 3.5686496 -507.92909 0 1530600 -507.92909 -507.92909 -1.0696957 -3.121963 -0.73657172 0.64944751 -507.92909 0 1530700 -507.92909 -507.92909 -0.22301206 -1.3647834 -4.6366561 5.3324032 -507.92909 0 1530800 -507.92909 -507.92909 0.0037063916 0.34146202 -0.037783999 -0.29255884 -507.92909 0 1530900 -507.92909 -507.92909 0.00066842668 0.0031603733 0.0029640253 -0.0041191186 -507.92909 0 1531000 -507.92909 -507.92909 0.00050929586 0.00052851551 0.00048857525 0.0005107968 -507.92909 0 1531100 -507.92909 -507.92909 5.45688e-07 4.1160532e-07 3.7146643e-07 8.5399225e-07 -507.92909 0 1531200 -507.92909 -507.92909 5.9688898e-09 1.5657049e-08 -6.5444872e-09 8.7941079e-09 -507.92909 0 1531222 -507.92909 -507.92909 -4.156093e-09 -2.8762283e-09 -3.1725803e-09 -6.4194703e-09 -507.92909 0 Loop time of 1.20334 on 1 procs for 875 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 = -507.927933549 -507.929091975 -507.929091975 Force two-norm initial, final = 0.558699 7.0131e-12 Force max component initial, final = 0.373984 5.06634e-12 Final line search alpha, max atom move = 1 5.06634e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 84.15 Neigh | 0.052387 | 0.052387 | 0.052387 | 0.0 | 4.35 Comm | 0.026691 | 0.026691 | 0.026691 | 0.0 | 2.22 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.1106 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531222 -507.98979 -507.98979 18.060316 630.11349 -289.45334 -286.4792 -507.98979 0 1531300 -507.99027 -507.99027 14.310858 19.093373 18.082349 5.7568511 -507.99027 0 1531400 -507.99029 -507.99029 -6.5559412 -5.9181301 -6.0189962 -7.7306972 -507.99029 0 1531500 -507.99029 -507.99029 -0.028347025 0.19385827 0.18317224 -0.46207158 -507.99029 0 1531600 -507.99029 -507.99029 -0.011661861 -0.073618559 -0.0042596056 0.042892581 -507.99029 0 1531700 -507.99029 -507.99029 0.0035585795 0.0034584387 -0.012121172 0.019338472 -507.99029 0 1531800 -507.99029 -507.99029 -3.8978903e-06 -6.5103998e-05 2.6865844e-05 2.6544483e-05 -507.99029 0 1531802 -507.99029 -507.99029 -6.279675e-05 -3.726898e-05 -8.8290185e-05 -6.2831086e-05 -507.99029 0 Loop time of 0.788816 on 1 procs for 580 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.989787672 -507.990289093 -507.990289093 Force two-norm initial, final = 0.599049 9.56677e-08 Force max component initial, final = 0.497199 6.9677e-08 Final line search alpha, max atom move = 1 6.9677e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60848 | 0.60848 | 0.60848 | 0.0 | 77.14 Neigh | 0.10305 | 0.10305 | 0.10305 | 0.0 | 13.06 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 2.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.05357 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 178 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 : 1531802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531802 -508.03685 -508.03685 49.42054 678.91452 -276.98156 -253.67133 -508.03685 0 1531900 -508.03725 -508.03725 -3.0374464 -19.681978 -4.9974314 15.56707 -508.03725 0 1532000 -508.03725 -508.03725 0.40418126 3.335078 -0.30850434 -1.8140299 -508.03725 0 1532100 -508.03725 -508.03725 0.41131441 0.57836278 0.1461756 0.50940486 -508.03725 0 1532200 -508.03725 -508.03725 0.010089526 -0.1663584 -0.026740138 0.22336712 -508.03725 0 1532300 -508.03725 -508.03725 0.00020573749 0.00033659044 0.00047577884 -0.0001951568 -508.03725 0 1532400 -508.03725 -508.03725 2.8161295e-07 8.7399175e-06 -2.3990009e-06 -5.4960777e-06 -508.03725 0 1532500 -508.03725 -508.03725 -1.2042753e-07 -8.7734995e-08 -1.7747273e-07 -9.6074863e-08 -508.03725 0 1532600 -508.03725 -508.03725 -5.6365977e-09 1.9450122e-09 1.9180228e-11 -1.8873986e-08 -508.03725 0 1532695 -508.03725 -508.03725 -1.7427612e-08 -1.8621108e-08 -1.3794703e-08 -1.9867025e-08 -508.03725 0 Loop time of 1.05144 on 1 procs for 893 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.036846524 -508.037251469 -508.037251469 Force two-norm initial, final = 0.616539 2.42045e-11 Force max component initial, final = 0.53569 1.56778e-11 Final line search alpha, max atom move = 1 1.56778e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91898 | 0.91898 | 0.91898 | 0.0 | 87.40 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 2.63 Comm | 0.026719 | 0.026719 | 0.026719 | 0.0 | 2.54 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.08 Other | | 0.07703 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532695 -508.0669 -508.0669 45.737333 640.88914 -251.17719 -252.49995 -508.0669 0 1532700 -508.06718 -508.06718 -111.00643 -47.462247 -141.33409 -144.22296 -508.06718 0 1532800 -508.06729 -508.06729 4.1199936 5.8975119 -0.66716933 7.1296383 -508.06729 0 1532900 -508.06729 -508.06729 -0.076812391 -0.04988468 -0.10751249 -0.073040005 -508.06729 0 1533000 -508.06729 -508.06729 -0.02730327 -0.04850877 0.00014546994 -0.033546511 -508.06729 0 1533100 -508.06729 -508.06729 2.5313281e-05 -0.0014111958 0.00032204459 0.0011650911 -508.06729 0 1533200 -508.06729 -508.06729 -7.2364262e-08 -4.4503292e-08 -1.9920786e-07 2.6618362e-08 -508.06729 0 1533300 -508.06729 -508.06729 1.0444396e-09 7.9262466e-09 3.1374522e-09 -7.9303799e-09 -508.06729 0 1533302 -508.06729 -508.06729 3.2316053e-09 -2.1289346e-10 1.695397e-09 8.2123125e-09 -508.06729 0 Loop time of 0.751247 on 1 procs for 607 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 = -508.066898407 -508.0672933 -508.0672933 Force two-norm initial, final = 0.582512 8.07652e-12 Force max component initial, final = 0.505679 6.48055e-12 Final line search alpha, max atom move = 1 6.48055e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65831 | 0.65831 | 0.65831 | 0.0 | 87.63 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.32 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 2.50 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.05595 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 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 : 1533302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533302 -508.07992 -508.07992 70.712937 587.61648 -209.43293 -166.04474 -508.07992 0 1533400 -508.08014 -508.08014 9.1253283 8.1183169 13.534538 5.7231299 -508.08014 0 1533500 -508.08014 -508.08014 0.0077670756 1.1446692 1.9749394 -3.0963074 -508.08014 0 1533600 -508.08014 -508.08014 -0.9398062 0.55585845 -1.076096 -2.2991811 -508.08014 0 1533700 -508.08014 -508.08014 -0.0089150491 0.052473404 0.0079117798 -0.087130331 -508.08014 0 1533800 -508.08014 -508.08014 -4.418811e-05 -0.0032126679 0.0010651609 0.0020149427 -508.08014 0 1533900 -508.08014 -508.08014 -2.5828053e-06 2.2021849e-05 3.4624024e-05 -6.4394289e-05 -508.08014 0 1534000 -508.08014 -508.08014 -9.023499e-07 -5.0374861e-07 -1.2063723e-06 -9.9692879e-07 -508.08014 0 1534100 -508.08014 -508.08014 4.866369e-09 4.7067374e-09 8.5352232e-09 1.3571465e-09 -508.08014 0 1534166 -508.08014 -508.08014 -9.442687e-10 -1.1160134e-09 -4.0628296e-10 -1.3105097e-09 -508.08014 0 Loop time of 1.03223 on 1 procs for 864 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 = -508.079921516 -508.080142386 -508.080142386 Force two-norm initial, final = 0.511329 1.95493e-12 Force max component initial, final = 0.463634 1.03412e-12 Final line search alpha, max atom move = 1 1.03412e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87263 | 0.87263 | 0.87263 | 0.0 | 84.54 Neigh | 0.040917 | 0.040917 | 0.040917 | 0.0 | 3.96 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 2.52 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.017004 | 0.017004 | 0.017004 | 0.0 | 1.65 Other | | 0.07546 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534166 -508.07562 -508.07562 125.43114 509.43169 -158.89921 25.76094 -508.07562 0 1534200 -508.0757 -508.0757 -4.7932812 -7.2220119 -3.0621505 -4.0956813 -508.0757 0 1534300 -508.0757 -508.0757 -0.032858335 -0.8491561 -0.14605151 0.89663261 -508.0757 0 1534400 -508.0757 -508.0757 -0.47758676 0.54259572 -0.09841107 -1.8769449 -508.0757 0 1534500 -508.0757 -508.0757 0.14311813 0.1082911 -0.25200437 0.57306766 -508.0757 0 1534600 -508.0757 -508.0757 -0.00087023786 0.011768649 0.0033924721 -0.017771834 -508.0757 0 1534700 -508.0757 -508.0757 -5.4995994e-07 1.6808163e-05 -4.7450387e-06 -1.3713004e-05 -508.0757 0 1534800 -508.0757 -508.0757 9.1286002e-09 -1.8885421e-08 3.3512042e-08 1.2759179e-08 -508.0757 0 1534896 -508.0757 -508.0757 6.3060117e-10 5.3214353e-09 4.7460738e-09 -8.1757056e-09 -508.0757 0 Loop time of 0.898996 on 1 procs for 730 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 = -508.075623143 -508.075700563 -508.075700563 Force two-norm initial, final = 0.422089 9.09438e-12 Force max component initial, final = 0.401946 6.45129e-12 Final line search alpha, max atom move = 1 6.45129e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73979 | 0.73979 | 0.73979 | 0.0 | 82.29 Neigh | 0.0057793 | 0.0057793 | 0.0057793 | 0.0 | 0.64 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 3.88 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.1176 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534896 -508.05378 -508.05378 156.21794 346.32273 -125.99624 248.32735 -508.05378 0 1534900 -508.05387 -508.05387 -139.7199 -69.540501 -450.77801 101.1588 -508.05387 0 1535000 -508.05421 -508.05421 6.5151151 -3.3689383 16.365594 6.5486899 -508.05421 0 1535100 -508.05422 -508.05422 -0.10526144 -0.20617548 -0.13973811 0.030129263 -508.05422 0 1535200 -508.05422 -508.05422 0.0068534548 0.0058985181 0.00911276 0.0055490862 -508.05422 0 1535300 -508.05422 -508.05422 -0.00040085636 -0.00048059894 -0.00049444184 -0.0002275283 -508.05422 0 1535400 -508.05422 -508.05422 1.8022898e-07 1.5881129e-07 1.3955828e-07 2.4231737e-07 -508.05422 0 1535500 -508.05422 -508.05422 4.4064244e-09 -1.004898e-08 -2.2787086e-09 2.5546962e-08 -508.05422 0 1535505 -508.05422 -508.05422 1.9163567e-08 1.9256543e-08 7.7931528e-09 3.0441005e-08 -508.05422 0 Loop time of 0.913186 on 1 procs for 609 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 = -508.053783414 -508.054215212 -508.054215212 Force two-norm initial, final = 0.360173 2.94061e-11 Force max component initial, final = 0.273273 2.40211e-11 Final line search alpha, max atom move = 1 2.40211e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78066 | 0.78066 | 0.78066 | 0.0 | 85.49 Neigh | 0.032376 | 0.032376 | 0.032376 | 0.0 | 3.55 Comm | 0.031556 | 0.031556 | 0.031556 | 0.0 | 3.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.06779 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535505 -508.01543 -508.01543 148.80341 121.80808 -123.87822 448.48038 -508.01543 0 1535600 -508.01662 -508.01662 0.54791099 1.1733648 0.58325965 -0.11289152 -508.01662 0 1535700 -508.01662 -508.01662 0.14919982 0.026315991 0.18508359 0.23619988 -508.01662 0 1535800 -508.01662 -508.01662 0.11910214 0.18862047 0.18340661 -0.014720675 -508.01662 0 1535900 -508.01662 -508.01662 0.0029875441 0.037188126 -0.0379025 0.009677007 -508.01662 0 1536000 -508.01662 -508.01662 0.00032157724 0.00035975747 0.00027204736 0.00033292691 -508.01662 0 1536100 -508.01662 -508.01662 -3.5281457e-08 -3.4075602e-08 -3.9032018e-08 -3.2736752e-08 -508.01662 0 1536200 -508.01662 -508.01662 7.9573964e-09 1.1347992e-08 1.4136829e-08 -1.6126321e-09 -508.01662 0 1536245 -508.01662 -508.01662 6.9424336e-09 1.1461804e-08 5.9588726e-09 3.4066238e-09 -508.01662 0 Loop time of 1.1419 on 1 procs for 740 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 = -508.015430316 -508.016620037 -508.016620037 Force two-norm initial, final = 0.404446 1.22039e-11 Force max component initial, final = 0.353936 9.04711e-12 Final line search alpha, max atom move = 1 9.04711e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95471 | 0.95471 | 0.95471 | 0.0 | 83.61 Neigh | 0.053341 | 0.053341 | 0.053341 | 0.0 | 4.67 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 3.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.09328 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536245 -507.96203 -507.96203 119.17199 -98.168757 -131.46695 587.15168 -507.96203 0 1536300 -507.9638 -507.9638 -24.093753 -21.838485 -25.585967 -24.856807 -507.9638 0 1536400 -507.96382 -507.96382 9.8349817 7.9668478 11.72092 9.8171772 -507.96382 0 1536500 -507.96382 -507.96382 -1.4201148 1.9199956 -2.448308 -3.7320322 -507.96382 0 1536600 -507.96382 -507.96382 4.0579753 5.723244 1.9255452 4.5251366 -507.96382 0 1536700 -507.96382 -507.96382 -0.10195575 -0.070236713 -0.11408969 -0.12154085 -507.96382 0 1536800 -507.96382 -507.96382 -0.0309588 -0.014962996 -0.015189049 -0.062724354 -507.96382 0 1536900 -507.96382 -507.96382 -0.021704105 -0.027164241 -0.0038488035 -0.03409927 -507.96382 0 1537000 -507.96382 -507.96382 0.0012036627 0.003412286 -0.00028527644 0.00048397862 -507.96382 0 1537100 -507.96382 -507.96382 4.61656e-07 1.6038174e-06 -8.8474435e-07 6.6589499e-07 -507.96382 0 1537200 -507.96382 -507.96382 -1.6002225e-10 1.4693647e-09 7.2152945e-10 -2.6709609e-09 -507.96382 0 1537215 -507.96382 -507.96382 -2.6696993e-09 -3.7815669e-09 -3.3779817e-09 -8.4954916e-10 -507.96382 0 Loop time of 1.57563 on 1 procs for 970 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 = -507.962031921 -507.963822078 -507.963822078 Force two-norm initial, final = 0.511598 4.82201e-12 Force max component initial, final = 0.463463 2.98574e-12 Final line search alpha, max atom move = 1 2.98574e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 85.48 Neigh | 0.078003 | 0.078003 | 0.078003 | 0.0 | 4.95 Comm | 0.047562 | 0.047562 | 0.047562 | 0.0 | 3.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.07 Other | | 0.102 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537215 -507.89398 -507.89398 72.430426 -281.36868 -129.49845 628.15841 -507.89398 0 1537300 -507.89581 -507.89581 5.4898337 4.4029087 0.52916133 11.537431 -507.89581 0 1537400 -507.89582 -507.89582 -0.55678297 -0.85095872 2.4223073 -3.2416975 -507.89582 0 1537500 -507.89582 -507.89582 -1.4268788 -0.26968194 -1.0120356 -2.9989188 -507.89582 0 1537600 -507.89582 -507.89582 -0.043144717 0.052828032 -0.16564536 -0.016616822 -507.89582 0 1537700 -507.89582 -507.89582 -0.034024491 -0.052693832 -0.066372632 0.016992989 -507.89582 0 1537800 -507.89582 -507.89582 -0.00015463403 -0.0010433793 0.0014669383 -0.00088746109 -507.89582 0 1537900 -507.89582 -507.89582 -0.00010525353 -0.00039301358 0.00013672469 -5.947171e-05 -507.89582 0 1538000 -507.89582 -507.89582 -1.2426469e-07 -6.8123092e-08 -1.8953557e-07 -1.1513541e-07 -507.89582 0 1538083 -507.89582 -507.89582 -2.8832703e-09 -2.5509702e-09 4.2648326e-09 -1.0363673e-08 -507.89582 0 Loop time of 1.40154 on 1 procs for 868 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 = -507.893976521 -507.895820754 -507.895820754 Force two-norm initial, final = 0.581581 1.11278e-11 Force max component initial, final = 0.495924 8.18092e-12 Final line search alpha, max atom move = 1 8.18092e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 86.20 Neigh | 0.035368 | 0.035368 | 0.035368 | 0.0 | 2.52 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 2.12 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1272 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538083 -507.81075 -507.81075 21.29545 -424.2722 -125.30357 613.46212 -507.81075 0 1538100 -507.81224 -507.81224 -5.2324765 -81.019703 54.911919 10.410355 -507.81224 0 1538200 -507.81243 -507.81243 0.89319893 2.033884 5.1218625 -4.4761497 -507.81243 0 1538300 -507.81243 -507.81243 -0.076470069 -0.12184057 0.073082537 -0.18065217 -507.81243 0 1538400 -507.81243 -507.81243 0.010574728 -0.013445006 0.01709583 0.028073361 -507.81243 0 1538500 -507.81243 -507.81243 2.6592262e-06 2.8860728e-06 2.5418003e-06 2.5498055e-06 -507.81243 0 1538600 -507.81243 -507.81243 3.3752601e-09 1.9170686e-08 -1.0463367e-08 1.418461e-09 -507.81243 0 1538700 -507.81243 -507.81243 -3.553646e-09 -1.8887378e-09 -4.0901103e-09 -4.68209e-09 -507.81243 0 1538734 -507.81243 -507.81243 -1.8322821e-09 -1.1317044e-09 9.8899611e-11 -4.4640416e-09 -507.81243 0 Loop time of 0.712578 on 1 procs for 651 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 = -507.810751174 -507.812426015 -507.812426015 Force two-norm initial, final = 0.622201 4.48368e-12 Force max component initial, final = 0.484395 3.52428e-12 Final line search alpha, max atom move = 1 3.52428e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61177 | 0.61177 | 0.61177 | 0.0 | 85.85 Neigh | 0.019592 | 0.019592 | 0.019592 | 0.0 | 2.75 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 2.81 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06035 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538734 -507.71412 -507.71412 2.1995681 -528.09969 -110.01314 644.71153 -507.71412 0 1538800 -507.71598 -507.71598 -35.715583 -1.0888525 -31.108304 -74.949594 -507.71598 0 1538900 -507.71602 -507.71602 -0.14398297 -0.5524443 0.45059162 -0.33009623 -507.71602 0 1539000 -507.71602 -507.71602 0.0017079852 0.0067867377 0.014764308 -0.01642709 -507.71602 0 1539100 -507.71602 -507.71602 0.0022685782 0.0006861636 0.0017308973 0.0043886737 -507.71602 0 1539128 -507.71602 -507.71602 8.0470261e-06 -7.4204492e-06 -7.542973e-06 3.91045e-05 -507.71602 0 Loop time of 0.974152 on 1 procs for 394 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 = -507.714124302 -507.716016209 -507.716016209 Force two-norm initial, final = 0.688931 2.22527e-07 Force max component initial, final = 0.509127 4.97586e-08 Final line search alpha, max atom move = 1 4.97586e-08 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7948 | 0.7948 | 0.7948 | 0.0 | 81.59 Neigh | 0.06887 | 0.06887 | 0.06887 | 0.0 | 7.07 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 1.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Other | | 0.0955 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539128 -507.61124 -507.61124 51.689568 -541.46288 -85.781397 782.31299 -507.61124 0 1539200 -507.61417 -507.61417 18.132939 58.875133 19.502835 -23.979152 -507.61417 0 1539300 -507.61421 -507.61421 -3.859567 -3.7334924 -3.3833295 -4.4618793 -507.61421 0 1539400 -507.61421 -507.61421 -0.0037100842 0.0376246 -0.00045436473 -0.048300488 -507.61421 0 1539500 -507.61421 -507.61421 -6.0265185e-06 6.3871602e-05 6.7453434e-05 -0.00014940459 -507.61421 0 1539600 -507.61421 -507.61421 -1.7327431e-07 -2.6983091e-07 -3.2882672e-07 7.8834704e-08 -507.61421 0 1539632 -507.61421 -507.61421 4.8398745e-09 -4.4949594e-09 5.7963527e-09 1.321823e-08 -507.61421 0 Loop time of 0.770433 on 1 procs for 504 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 = -507.611242505 -507.614208489 -507.614208489 Force two-norm initial, final = 0.787213 1.37725e-11 Force max component initial, final = 0.617863 1.04383e-11 Final line search alpha, max atom move = 1 1.04383e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63799 | 0.63799 | 0.63799 | 0.0 | 82.81 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 6.70 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 2.14 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.06373 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539632 -507.51365 -507.51365 62.92788 -548.44141 -96.215974 833.44102 -507.51365 0 1539700 -507.51706 -507.51706 -9.9856647 0.037233378 -60.212122 30.217894 -507.51706 0 1539800 -507.51713 -507.51713 -3.8116617 -2.5907781 -3.4196113 -5.4245958 -507.51713 0 1539900 -507.51714 -507.51714 -0.0031865109 -0.020032952 0.0042463196 0.0062270997 -507.51714 0 1540000 -507.51714 -507.51714 -0.00018121555 -0.0017584568 0.0014662179 -0.00025140771 -507.51714 0 1540100 -507.51714 -507.51714 4.3161518e-08 6.5605926e-08 1.4949124e-07 -8.5612612e-08 -507.51714 0 1540115 -507.51714 -507.51714 1.4129507e-08 3.8360859e-07 7.9570037e-08 -4.207901e-07 -507.51714 0 Loop time of 0.5951 on 1 procs for 483 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 = -507.513645057 -507.517135393 -507.517135393 Force two-norm initial, final = 0.828588 4.56263e-10 Force max component initial, final = 0.658383 3.32371e-10 Final line search alpha, max atom move = 1 3.32371e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48878 | 0.48878 | 0.48878 | 0.0 | 82.13 Neigh | 0.035356 | 0.035356 | 0.035356 | 0.0 | 5.94 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 4.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04166 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540115 -507.42595 -507.42595 -22.386244 -596.97935 -143.27015 673.09076 -507.42595 0 1540200 -507.42838 -507.42838 -32.601046 -81.468026 53.586592 -69.921704 -507.42838 0 1540300 -507.42841 -507.42841 6.5534482 7.8791835 4.1024435 7.6787177 -507.42841 0 1540400 -507.42841 -507.42841 2.5195092 2.0527977 1.8622075 3.6435224 -507.42841 0 1540500 -507.42841 -507.42841 -0.14539414 -0.0048242461 -0.17410522 -0.25725295 -507.42841 0 1540600 -507.42841 -507.42841 -0.0028434984 -0.0032291774 -0.0084740191 0.0031727013 -507.42841 0 1540700 -507.42841 -507.42841 0.00016018647 5.989244e-05 7.4843225e-06 0.00041318264 -507.42841 0 1540800 -507.42841 -507.42841 2.8212099e-05 6.4923057e-05 5.2340112e-05 -3.2626872e-05 -507.42841 0 1540900 -507.42841 -507.42841 -1.7626227e-08 5.0821454e-09 4.2636221e-09 -6.2224449e-08 -507.42841 0 1541000 -507.42841 -507.42841 7.1806458e-09 -8.1697577e-10 6.4610633e-09 1.589785e-08 -507.42841 0 1541079 -507.42841 -507.42841 3.7883661e-09 -1.9077839e-09 8.3667394e-10 1.2436208e-08 -507.42841 0 Loop time of 1.33218 on 1 procs for 964 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 = -507.425946368 -507.428408517 -507.428408517 Force two-norm initial, final = 0.749654 1.13563e-11 Force max component initial, final = 0.531848 9.8254e-12 Final line search alpha, max atom move = 1 9.8254e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 88.16 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 1.27 Comm | 0.039922 | 0.039922 | 0.039922 | 0.0 | 3.00 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.07 Other | | 0.09977 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541079 -507.34803 -507.34803 -56.825455 -538.39948 -160.1575 528.08062 -507.34803 0 1541100 -507.3495 -507.3495 -93.779854 -222.56182 11.041711 -69.819452 -507.3495 0 1541200 -507.34965 -507.34965 -4.5569571 -15.390006 2.2268482 -0.50771343 -507.34965 0 1541300 -507.34965 -507.34965 0.16653934 -1.7030511 3.1488044 -0.94613528 -507.34965 0 1541400 -507.34965 -507.34965 0.23203153 0.38731722 0.08319575 0.22558161 -507.34965 0 1541500 -507.34965 -507.34965 -0.0047074316 0.0075711922 -0.0044775231 -0.017215964 -507.34965 0 1541600 -507.34965 -507.34965 -3.0753858e-05 -4.3762133e-05 -2.0249003e-05 -2.8250437e-05 -507.34965 0 1541700 -507.34965 -507.34965 -4.9034993e-09 -5.125623e-08 -1.8740519e-08 5.5286251e-08 -507.34965 0 1541739 -507.34965 -507.34965 -4.8482626e-10 -8.254182e-10 2.692546e-09 -3.3216066e-09 -507.34965 0 Loop time of 0.980318 on 1 procs for 660 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 = -507.348026896 -507.349654168 -507.349654168 Force two-norm initial, final = 0.633408 7.75387e-12 Force max component initial, final = 0.425496 2.62478e-12 Final line search alpha, max atom move = 1 2.62478e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81282 | 0.81282 | 0.81282 | 0.0 | 82.91 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 3.16 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 4.95 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.08716 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541739 -507.28266 -507.28266 -41.820276 -398.33936 -150.14887 423.0274 -507.28266 0 1541800 -507.2837 -507.2837 0.84930371 1.2585672 2.9474144 -1.6580704 -507.2837 0 1541900 -507.28371 -507.28371 -0.0064325349 -0.089831313 -0.29424449 0.36477819 -507.28371 0 1542000 -507.28371 -507.28371 0.097185299 0.35133723 0.13619921 -0.19598054 -507.28371 0 1542100 -507.28371 -507.28371 0.058371343 -0.048508047 0.13953495 0.084087122 -507.28371 0 1542200 -507.28371 -507.28371 0.00026099183 0.00030873224 0.00020386705 0.0002703762 -507.28371 0 1542300 -507.28371 -507.28371 -1.1898148e-07 5.2540971e-08 -1.9370393e-07 -2.1578148e-07 -507.28371 0 1542400 -507.28371 -507.28371 1.2824932e-09 -1.8993796e-09 1.8556715e-09 3.8911877e-09 -507.28371 0 1542421 -507.28371 -507.28371 -7.6138578e-09 4.5822822e-09 -9.1983089e-09 -1.8225547e-08 -507.28371 0 Loop time of 1.14428 on 1 procs for 682 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 = -507.282656053 -507.283708967 -507.283708967 Force two-norm initial, final = 0.494487 1.66474e-11 Force max component initial, final = 0.334361 1.44045e-11 Final line search alpha, max atom move = 1 1.44045e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95155 | 0.95155 | 0.95155 | 0.0 | 83.16 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 3.96 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 1.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.1248 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542421 -507.23291 -507.23291 3.0144561 -213.36418 -120.24321 342.65076 -507.23291 0 1542500 -507.23354 -507.23354 -2.1038419 -0.81324457 -1.8999124 -3.5983688 -507.23354 0 1542600 -507.23355 -507.23355 1.5406968 1.9681295 1.9517341 0.70222674 -507.23355 0 1542700 -507.23355 -507.23355 -0.26147932 0.74368704 -0.70798058 -0.82014443 -507.23355 0 1542800 -507.23355 -507.23355 0.048304863 -0.0057303772 0.26939837 -0.1187534 -507.23355 0 1542900 -507.23355 -507.23355 0.029313509 0.052800098 0.024408911 0.010731519 -507.23355 0 1543000 -507.23355 -507.23355 0.00088626626 -0.00062103372 0.00088846659 0.0023913659 -507.23355 0 1543100 -507.23355 -507.23355 -2.3212365e-05 0.00011905792 -0.00034173059 0.00015303558 -507.23355 0 1543142 -507.23355 -507.23355 -2.093282e-05 -2.3310774e-05 -1.3131176e-05 -2.635651e-05 -507.23355 0 Loop time of 1.04977 on 1 procs for 721 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 = -507.232907581 -507.233546682 -507.233546682 Force two-norm initial, final = 0.34968 6.96792e-08 Force max component initial, final = 0.270863 2.08341e-08 Final line search alpha, max atom move = 1 2.08341e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93269 | 0.93269 | 0.93269 | 0.0 | 88.85 Neigh | 0.031565 | 0.031565 | 0.031565 | 0.0 | 3.01 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 2.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.06346 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543142 -507.20075 -507.20075 42.073719 -53.834811 -78.187707 258.24367 -507.20075 0 1543200 -507.20106 -507.20106 -1.7060146 -0.37258734 -4.8876524 0.1421958 -507.20106 0 1543300 -507.20106 -507.20106 -1.2422613 -1.7568138 0.14562711 -2.1155973 -507.20106 0 1543400 -507.20106 -507.20106 0.068616494 0.18040463 -0.50423997 0.52968482 -507.20106 0 1543500 -507.20106 -507.20106 -0.041563656 -0.08377659 -0.035241586 -0.00567279 -507.20106 0 1543600 -507.20106 -507.20106 5.5161122e-05 0.0010185886 -0.003106946 0.0022538407 -507.20106 0 1543700 -507.20106 -507.20106 7.0222892e-09 7.687137e-08 7.244607e-08 -1.2825057e-07 -507.20106 0 1543800 -507.20106 -507.20106 2.3530617e-09 -1.9333224e-09 5.8652008e-09 3.1273067e-09 -507.20106 0 1543844 -507.20106 -507.20106 7.4588278e-09 1.1032368e-08 8.059514e-09 3.2846015e-09 -507.20106 0 Loop time of 0.88243 on 1 procs for 702 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 = -507.200751627 -507.201062581 -507.201062581 Force two-norm initial, final = 0.228863 1.23524e-11 Force max component initial, final = 0.204165 8.72296e-12 Final line search alpha, max atom move = 1 8.72296e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7394 | 0.7394 | 0.7394 | 0.0 | 83.79 Neigh | 0.0096951 | 0.0096951 | 0.0096951 | 0.0 | 1.10 Comm | 0.036443 | 0.036443 | 0.036443 | 0.0 | 4.13 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.09589 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543844 -507.18612 -507.18612 42.756482 14.711096 -31.502675 145.06103 -507.18612 0 1543900 -507.18619 -507.18619 -3.4584012 -0.95909484 -2.36129 -7.0548187 -507.18619 0 1544000 -507.1862 -507.1862 -0.08531001 -0.2595268 0.22512197 -0.22152521 -507.1862 0 1544100 -507.1862 -507.1862 -0.32515835 0.10905807 -0.46298993 -0.62154317 -507.1862 0 1544200 -507.1862 -507.1862 -0.0036085193 -0.2143838 0.17681614 0.026742106 -507.1862 0 1544300 -507.1862 -507.1862 -0.0014827074 -0.0063440692 -0.0028214883 0.0047174354 -507.1862 0 1544400 -507.1862 -507.1862 -3.9552043e-06 -2.9718807e-06 -1.761549e-06 -7.1321832e-06 -507.1862 0 1544500 -507.1862 -507.1862 -2.1660443e-06 -1.6042876e-07 -2.5584041e-06 -3.7793002e-06 -507.1862 0 1544567 -507.1862 -507.1862 -3.3806156e-07 -6.1919066e-07 -3.4610551e-07 -4.8888527e-08 -507.1862 0 Loop time of 0.750869 on 1 procs for 723 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 = -507.186122972 -507.186195157 -507.186195157 Force two-norm initial, final = 0.121802 5.63383e-10 Force max component initial, final = 0.114697 4.89608e-10 Final line search alpha, max atom move = 1 4.89608e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65317 | 0.65317 | 0.65317 | 0.0 | 86.99 Neigh | 0.010507 | 0.010507 | 0.010507 | 0.0 | 1.40 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.10 Other | | 0.06519 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544567 -507.18856 -507.18856 36.350769 73.319161 15.233306 20.49984 -507.18856 0 1544600 -507.18858 -507.18858 -0.1803961 0.77466763 -7.0126372 5.6967812 -507.18858 0 1544700 -507.18858 -507.18858 -0.50652837 -0.37623911 -0.54702246 -0.59632356 -507.18858 0 1544800 -507.18858 -507.18858 -0.093099215 0.18117846 -0.47967247 0.019196364 -507.18858 0 1544900 -507.18858 -507.18858 -0.225299 -0.7909756 0.58160859 -0.46653001 -507.18858 0 1545000 -507.18858 -507.18858 -0.088298067 -0.096851193 -0.17293996 0.0048969536 -507.18858 0 1545100 -507.18858 -507.18858 -0.00038060635 -0.00032378158 -0.00015922401 -0.00065881344 -507.18858 0 1545200 -507.18858 -507.18858 -8.477801e-08 7.3968152e-07 -3.1697189e-07 -6.7704366e-07 -507.18858 0 1545300 -507.18858 -507.18858 -5.0894595e-09 -1.2562351e-09 -5.0983964e-09 -8.9137471e-09 -507.18858 0 1545333 -507.18858 -507.18858 2.1213677e-09 1.4221416e-08 -8.4395662e-09 5.8225336e-10 -507.18858 0 Loop time of 1.10008 on 1 procs for 766 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.188563961 -507.188578566 -507.188578566 Force two-norm initial, final = 0.0642554 1.38731e-11 Force max component initial, final = 0.0579764 1.12454e-11 Final line search alpha, max atom move = 1 1.12454e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93095 | 0.93095 | 0.93095 | 0.0 | 84.63 Neigh | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 0.25 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 2.08 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.1425 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545333 -507.20968 -507.20968 19.617547 122.28977 57.285678 -120.7228 -507.20968 0 1545400 -507.20985 -507.20985 5.4700988 4.4496615 1.8440979 10.116537 -507.20985 0 1545500 -507.20985 -507.20985 0.40888517 0.77649683 -1.2338815 1.6840402 -507.20985 0 1545600 -507.20985 -507.20985 -1.0977863 -2.011328 -0.16650525 -1.1155255 -507.20985 0 1545700 -507.20985 -507.20985 1.5875655 1.7046618 2.3129531 0.74508157 -507.20985 0 1545800 -507.20985 -507.20985 0.023516624 0.014009058 0.031768177 0.024772637 -507.20985 0 1545900 -507.20985 -507.20985 0.00020848747 0.0012880902 -0.00039227706 -0.00027035072 -507.20985 0 1546000 -507.20985 -507.20985 2.8660209e-06 -5.2599795e-06 -5.4320803e-06 1.9290122e-05 -507.20985 0 1546100 -507.20985 -507.20985 -1.0702618e-07 -1.0912978e-07 -1.9046563e-07 -2.1483127e-08 -507.20985 0 1546173 -507.20985 -507.20985 -6.1961903e-10 -1.9791503e-09 2.1923173e-09 -2.0720241e-09 -507.20985 0 Loop time of 1.48265 on 1 procs for 840 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.209678469 -507.209850674 -507.209850674 Force two-norm initial, final = 0.154842 5.42525e-12 Force max component initial, final = 0.0967009 1.7335e-12 Final line search alpha, max atom move = 1 1.7335e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 90.25 Neigh | 0.015801 | 0.015801 | 0.015801 | 0.0 | 1.07 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 1.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.07 Other | | 0.09979 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546173 -507.25102 -507.25102 27.452022 241.05482 91.696956 -250.39571 -507.25102 0 1546200 -507.25148 -507.25148 3.6799461 3.4819125 7.7529032 -0.19497735 -507.25148 0 1546300 -507.25153 -507.25153 0.26741164 1.0921096 0.28263217 -0.57250685 -507.25153 0 1546400 -507.25153 -507.25153 -0.55337629 -0.51024061 -0.19214704 -0.95774122 -507.25153 0 1546500 -507.25153 -507.25153 -0.00060494405 -0.016519442 0.011650845 0.0030537654 -507.25153 0 1546600 -507.25153 -507.25153 0.00054757193 2.6515353e-05 0.0015944468 2.1753622e-05 -507.25153 0 1546615 -507.25153 -507.25153 -1.4846298e-05 0.00059057003 -0.0012419658 0.00060685692 -507.25153 0 Loop time of 0.536323 on 1 procs for 442 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 = -507.251015627 -507.251527008 -507.251527008 Force two-norm initial, final = 0.300083 1.20206e-06 Force max component initial, final = 0.19799 9.81948e-07 Final line search alpha, max atom move = 1 9.81948e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46034 | 0.46034 | 0.46034 | 0.0 | 85.83 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.85 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 2.65 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.09 Other | | 0.04059 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546615 -507.31192 -507.31192 49.656432 397.84716 115.52838 -364.40624 -507.31192 0 1546700 -507.31288 -507.31288 4.8406722 1.6912471 0.7750073 12.055762 -507.31288 0 1546800 -507.31289 -507.31289 -0.071493121 -1.1225153 1.1465606 -0.23852465 -507.31289 0 1546900 -507.31289 -507.31289 0.37083147 -0.00066870264 0.7937947 0.3193684 -507.31289 0 1547000 -507.31289 -507.31289 0.033722347 0.021135111 0.056906363 0.023125568 -507.31289 0 1547100 -507.31289 -507.31289 6.4857365e-05 0.00048087285 -0.00037157546 8.5274702e-05 -507.31289 0 1547200 -507.31289 -507.31289 3.6720398e-06 3.6751438e-06 4.1764885e-06 3.1644871e-06 -507.31289 0 1547300 -507.31289 -507.31289 -1.4277446e-08 -2.3385867e-08 -8.4146517e-09 -1.103182e-08 -507.31289 0 1547356 -507.31289 -507.31289 7.8374685e-09 5.1970399e-09 2.529841e-08 -6.9830442e-09 -507.31289 0 Loop time of 1.08251 on 1 procs for 741 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 = -507.311919044 -507.312889353 -507.312889353 Force two-norm initial, final = 0.455082 2.14227e-11 Force max component initial, final = 0.314547 1.99996e-11 Final line search alpha, max atom move = 1 1.99996e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92384 | 0.92384 | 0.92384 | 0.0 | 85.34 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.06 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 3.39 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.08 Other | | 0.0987 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547356 -507.39002 -507.39002 57.150002 526.61172 124.96218 -480.1239 -507.39002 0 1547400 -507.39152 -507.39152 9.2138178 -0.061420684 8.0140099 19.688864 -507.39152 0 1547500 -507.39158 -507.39158 2.6046527 5.1391187 3.9755935 -1.300754 -507.39158 0 1547600 -507.39158 -507.39158 1.3229361 -0.50352318 2.0597513 2.4125801 -507.39158 0 1547700 -507.39158 -507.39158 0.77081069 -0.69868495 0.92715335 2.0839637 -507.39158 0 1547800 -507.39158 -507.39158 0.010130164 0.011679057 -0.005793791 0.024505226 -507.39158 0 1547900 -507.39158 -507.39158 -0.00042081652 0.013693062 -0.011120028 -0.0038354827 -507.39158 0 1547933 -507.39158 -507.39158 0.00041023479 0.00031175903 0.00051714413 0.0004018012 -507.39158 0 Loop time of 0.682153 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.390017167 -507.391578753 -507.391578753 Force two-norm initial, final = 0.594459 7.3321e-07 Force max component initial, final = 0.416296 4.08771e-07 Final line search alpha, max atom move = 1 4.08771e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57476 | 0.57476 | 0.57476 | 0.0 | 84.26 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 3.90 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.96 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.05979 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547933 -507.48242 -507.48242 27.789736 587.78612 115.08343 -619.50034 -507.48242 0 1548000 -507.48476 -507.48476 -1.2333876 -7.245722 -5.2672957 8.8128549 -507.48476 0 1548100 -507.48479 -507.48479 1.4195316 -0.1224768 2.1114213 2.2696502 -507.48479 0 1548200 -507.48479 -507.48479 0.70887817 0.33135798 -0.22213466 2.0174112 -507.48479 0 1548300 -507.48479 -507.48479 -0.59802783 -1.1299451 -0.20514403 -0.45899438 -507.48479 0 1548400 -507.48479 -507.48479 -0.021120668 -0.082372403 0.0092090484 0.0098013493 -507.48479 0 1548500 -507.48479 -507.48479 -0.00021462718 -0.0002528759 -4.7035266e-05 -0.00034397036 -507.48479 0 1548600 -507.48479 -507.48479 2.7535499e-05 4.023841e-05 1.5902388e-05 2.6465699e-05 -507.48479 0 1548700 -507.48479 -507.48479 4.2288793e-08 2.5321534e-08 6.5278454e-08 3.6266391e-08 -507.48479 0 1548782 -507.48479 -507.48479 -6.0948792e-09 3.2186945e-09 -9.4393472e-09 -1.2063985e-08 -507.48479 0 Loop time of 1.54442 on 1 procs for 849 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.482422713 -507.484789219 -507.484789219 Force two-norm initial, final = 0.708674 1.26664e-11 Force max component initial, final = 0.48965 9.5363e-12 Final line search alpha, max atom move = 1 9.5363e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 84.60 Neigh | 0.045722 | 0.045722 | 0.045722 | 0.0 | 2.96 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 2.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1478 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548782 -507.58726 -507.58726 -62.263471 542.44782 78.85221 -808.09044 -507.58726 0 1548800 -507.59023 -507.59023 63.377491 328.4792 129.89272 -268.23945 -507.59023 0 1548900 -507.59076 -507.59076 -22.795567 -28.738717 -5.9971577 -33.650828 -507.59076 0 1549000 -507.5908 -507.5908 -1.7876611 -2.7414704 -2.0665317 -0.55498129 -507.5908 0 1549100 -507.5908 -507.5908 -0.05129695 0.098206946 -0.2018011 -0.050296699 -507.5908 0 1549200 -507.5908 -507.5908 0.00082816808 -0.0012273102 -0.0016705619 0.0053823763 -507.5908 0 1549300 -507.5908 -507.5908 1.6308917e-06 -4.5476596e-07 5.5710196e-06 -2.235787e-07 -507.5908 0 1549400 -507.5908 -507.5908 6.7296988e-09 8.6510834e-10 9.0372633e-09 1.0286725e-08 -507.5908 0 1549500 -507.5908 -507.5908 7.2519912e-09 1.0751753e-08 -4.6056709e-10 1.1464788e-08 -507.5908 0 1549600 -507.5908 -507.5908 -1.8727959e-09 -1.5483207e-09 -5.3206005e-09 1.2505334e-09 -507.5908 0 1549689 -507.5908 -507.5908 -9.4264193e-09 -4.6773986e-09 -9.7463076e-09 -1.3855552e-08 -507.5908 0 Loop time of 1.10918 on 1 procs for 907 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 = -507.587257494 -507.590800998 -507.590800998 Force two-norm initial, final = 0.806185 1.40257e-11 Force max component initial, final = 0.638582 1.09502e-11 Final line search alpha, max atom move = 1 1.09502e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96621 | 0.96621 | 0.96621 | 0.0 | 87.11 Neigh | 0.035817 | 0.035817 | 0.035817 | 0.0 | 3.23 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.47 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.08 Other | | 0.07868 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549689 -507.70336 -507.70336 -107.73202 502.55698 63.413801 -889.16684 -507.70336 0 1549700 -507.70611 -507.70611 345.27138 325.28152 355.87612 354.65652 -507.70611 0 1549800 -507.70682 -507.70682 26.612096 7.5017287 -20.017138 92.351698 -507.70682 0 1549900 -507.70692 -507.70692 7.2323436 -1.187435 -6.1519691 29.036435 -507.70692 0 1550000 -507.70692 -507.70692 7.0256572 7.9388094 9.271155 3.8670071 -507.70692 0 1550100 -507.70693 -507.70693 -1.4686079 -0.56840848 -1.1789575 -2.6584578 -507.70693 0 1550200 -507.70693 -507.70693 1.2332157 2.0940562 1.2859295 0.31966143 -507.70693 0 1550300 -507.70693 -507.70693 -0.37737524 0.14510146 0.53826007 -1.8154873 -507.70693 0 1550400 -507.70693 -507.70693 0.0025395514 -0.030733239 0.046469908 -0.0081180149 -507.70693 0 1550500 -507.70693 -507.70693 -0.004791997 -0.0049957645 -0.0038718257 -0.0055084008 -507.70693 0 1550600 -507.70693 -507.70693 0.00021487645 -0.00094474589 0.00080616368 0.00078321156 -507.70693 0 1550700 -507.70693 -507.70693 2.3855233e-07 3.5018282e-07 3.9366385e-07 -2.8189688e-08 -507.70693 0 1550800 -507.70693 -507.70693 -7.3783504e-07 -5.7225197e-07 -8.0566531e-07 -8.3558785e-07 -507.70693 0 1550878 -507.70693 -507.70693 3.8265415e-09 4.6768019e-09 2.3817709e-09 4.4210517e-09 -507.70693 0 Loop time of 1.62032 on 1 procs for 1189 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 = -507.703358143 -507.706925899 -507.706925899 Force two-norm initial, final = 0.842865 5.61171e-12 Force max component initial, final = 0.702452 3.69306e-12 Final line search alpha, max atom move = 1 3.69306e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 72.40 Neigh | 0.28978 | 0.28978 | 0.28978 | 0.0 | 17.88 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 2.96 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.08 Other | | 0.1079 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 392 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550878 -507.82078 -507.82078 -33.88203 537.16194 99.849764 -738.65779 -507.82078 0 1550900 -507.82276 -507.82276 29.018851 21.638448 32.997866 32.420238 -507.82276 0 1551000 -507.82298 -507.82298 -8.0936742 3.8469191 -3.2915669 -24.836375 -507.82298 0 1551100 -507.82299 -507.82299 -1.5562368 -2.0821786 -0.86897169 -1.7175602 -507.82299 0 1551200 -507.82299 -507.82299 -2.0228403 -0.64613912 -2.4746895 -2.9476922 -507.82299 0 1551300 -507.82299 -507.82299 -0.00034145457 0.00027755714 2.2301509e-05 -0.0013242224 -507.82299 0 1551400 -507.82299 -507.82299 -1.0269597e-06 -1.4403563e-05 -6.877083e-06 1.8199767e-05 -507.82299 0 1551500 -507.82299 -507.82299 1.8233409e-08 3.8005701e-08 4.1473291e-08 -2.4778765e-08 -507.82299 0 1551600 -507.82299 -507.82299 -1.4279322e-08 1.3383623e-08 -4.033797e-08 -1.588362e-08 -507.82299 0 1551667 -507.82299 -507.82299 6.7144009e-09 1.3004834e-08 6.9284025e-09 2.0996579e-10 -507.82299 0 Loop time of 1.50896 on 1 procs for 789 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 = -507.820778332 -507.822994366 -507.822994366 Force two-norm initial, final = 0.750685 1.18305e-11 Force max component initial, final = 0.583396 1.02676e-11 Final line search alpha, max atom move = 1 1.02676e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 79.55 Neigh | 0.15854 | 0.15854 | 0.15854 | 0.0 | 10.51 Comm | 0.041149 | 0.041149 | 0.041149 | 0.0 | 2.73 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1078 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 145 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 : 1551667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551667 -507.92795 -507.92795 -23.373538 465.78193 130.97725 -666.8798 -507.92795 0 1551700 -507.92964 -507.92964 -5.0470281 -10.659593 -8.3244833 3.8429918 -507.92964 0 1551800 -507.92972 -507.92972 -1.4250423 -6.9288216 0.99932524 1.6543694 -507.92972 0 1551900 -507.92972 -507.92972 0.16121716 0.20243082 0.076612092 0.20460858 -507.92972 0 1552000 -507.92972 -507.92972 0.00075881005 0.0012248272 0.00049153685 0.0005600661 -507.92972 0 1552100 -507.92972 -507.92972 -8.2579875e-08 9.0547701e-08 -6.5679802e-08 -2.7260752e-07 -507.92972 0 1552120 -507.92972 -507.92972 3.7828959e-08 3.6944279e-08 3.7342349e-08 3.9200248e-08 -507.92972 0 Loop time of 0.634775 on 1 procs for 453 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 = -507.927953011 -507.929718766 -507.929718766 Force two-norm initial, final = 0.672722 6.41349e-11 Force max component initial, final = 0.526633 3.09619e-11 Final line search alpha, max atom move = 1 3.09619e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53868 | 0.53868 | 0.53868 | 0.0 | 84.86 Neigh | 0.031848 | 0.031848 | 0.031848 | 0.0 | 5.02 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 2.62 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.08 Other | | 0.04701 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552120 -508.02125 -508.02125 -79.390509 308.30505 148.76116 -695.23774 -508.02125 0 1552200 -508.0231 -508.0231 -4.2887796 -26.039867 16.06078 -2.8872517 -508.0231 0 1552300 -508.02314 -508.02314 -0.36153134 -0.81676915 1.8916969 -2.1595218 -508.02314 0 1552400 -508.02314 -508.02314 -0.20991978 -1.3506745 0.94686807 -0.22595292 -508.02314 0 1552500 -508.02315 -508.02315 -1.6684689 -1.7421803 -1.818214 -1.4450124 -508.02315 0 1552600 -508.02315 -508.02315 0.015776867 0.029024133 0.037882958 -0.019576489 -508.02315 0 1552700 -508.02315 -508.02315 -0.0017817938 -0.0027514139 -0.00076586767 -0.0018280997 -508.02315 0 1552800 -508.02315 -508.02315 0.00016523663 1.9059724e-05 0.00029299285 0.00018365731 -508.02315 0 1552900 -508.02315 -508.02315 5.3586285e-06 3.1535621e-06 7.1337458e-06 5.7885776e-06 -508.02315 0 1552980 -508.02315 -508.02315 9.4180381e-09 2.8046521e-08 -6.5695799e-09 6.7771737e-09 -508.02315 0 Loop time of 1.14235 on 1 procs for 860 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 = -508.021248374 -508.023145149 -508.023145149 Force two-norm initial, final = 0.635957 2.41182e-11 Force max component initial, final = 0.548968 2.21395e-11 Final line search alpha, max atom move = 1 2.21395e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97915 | 0.97915 | 0.97915 | 0.0 | 85.71 Neigh | 0.046311 | 0.046311 | 0.046311 | 0.0 | 4.05 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 2.57 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.08 Other | | 0.08635 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 91 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552980 -508.10007 -508.10007 -154.50159 89.55979 157.78974 -710.85431 -508.10007 0 1553000 -508.10164 -508.10164 -10.804403 -20.539213 66.591543 -78.465539 -508.10164 0 1553100 -508.10201 -508.10201 9.8634329 -7.3615714 16.240362 20.711508 -508.10201 0 1553200 -508.10201 -508.10201 0.69604642 2.2596423 2.5123649 -2.6838679 -508.10201 0 1553300 -508.10201 -508.10201 -0.14029562 0.14396654 -0.45438601 -0.11046739 -508.10201 0 1553400 -508.10201 -508.10201 0.00077175015 0.0086810585 -0.0016353908 -0.0047304173 -508.10201 0 1553500 -508.10201 -508.10201 0.049809744 0.06485521 0.075212882 0.0093611415 -508.10201 0 1553600 -508.10201 -508.10201 4.839052e-05 0.0020913985 -0.0034556317 0.0015094047 -508.10201 0 1553700 -508.10201 -508.10201 0.0013925049 0.0023179339 0.00054413487 0.0013154459 -508.10201 0 1553800 -508.10201 -508.10201 3.9751056e-08 3.5582576e-08 3.9272964e-08 4.4397627e-08 -508.10201 0 1553828 -508.10201 -508.10201 2.5810239e-08 2.3006285e-08 3.2603308e-08 2.1821124e-08 -508.10201 0 Loop time of 1.22308 on 1 procs for 848 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 = -508.100065561 -508.102014634 -508.102014634 Force two-norm initial, final = 0.604288 4.5969e-11 Force max component initial, final = 0.56122 2.57346e-11 Final line search alpha, max atom move = 1 2.57346e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98927 | 0.98927 | 0.98927 | 0.0 | 80.88 Neigh | 0.068009 | 0.068009 | 0.068009 | 0.0 | 5.56 Comm | 0.030817 | 0.030817 | 0.030817 | 0.0 | 2.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.08 Other | | 0.1338 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553828 -508.16339 -508.16339 -214.42694 -166.33339 150.41281 -627.36024 -508.16339 0 1553900 -508.16485 -508.16485 8.5167444 8.5335702 -2.8889726 19.905636 -508.16485 0 1554000 -508.16487 -508.16487 0.20133113 0.79778052 3.6761549 -3.869942 -508.16487 0 1554100 -508.16487 -508.16487 -2.0337012 -1.6620462 -1.483096 -2.9559614 -508.16487 0 1554200 -508.16487 -508.16487 0.082470973 0.15368956 0.091910033 0.0018133256 -508.16487 0 1554300 -508.16487 -508.16487 -0.01007257 0.0094944165 -0.017456954 -0.022255172 -508.16487 0 1554400 -508.16487 -508.16487 -0.0031671825 -0.0029144711 -0.0090537173 0.0024666408 -508.16487 0 1554500 -508.16487 -508.16487 0.00019294514 0.00022626247 -0.00014239591 0.00049496886 -508.16487 0 1554600 -508.16487 -508.16487 -1.5470812e-06 -1.9174751e-06 -1.5506423e-08 -2.7082622e-06 -508.16487 0 1554700 -508.16487 -508.16487 -3.0983245e-08 -1.1440793e-09 -3.7655445e-08 -5.415021e-08 -508.16487 0 1554739 -508.16487 -508.16487 -5.7667189e-09 -2.7258639e-09 -5.0716192e-09 -9.5026737e-09 -508.16487 0 Loop time of 1.77073 on 1 procs for 911 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 = -508.163394561 -508.164867075 -508.164867075 Force two-norm initial, final = 0.546482 9.90064e-12 Force max component initial, final = 0.495212 7.50129e-12 Final line search alpha, max atom move = 1 7.50129e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 82.18 Neigh | 0.097433 | 0.097433 | 0.097433 | 0.0 | 5.50 Comm | 0.047762 | 0.047762 | 0.047762 | 0.0 | 2.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.06 Other | | 0.169 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554739 -508.20851 -508.20851 -227.2146 -404.17367 143.50824 -420.97837 -508.20851 0 1554800 -508.20915 -508.20915 -0.77713809 -5.1064441 8.3088569 -5.5338271 -508.20915 0 1554900 -508.20916 -508.20916 -0.6242928 -0.39196402 -1.9800255 0.49911112 -508.20916 0 1555000 -508.20916 -508.20916 -0.0025975439 0.0095871066 0.0027118112 -0.02009155 -508.20916 0 1555100 -508.20916 -508.20916 1.0048772e-07 -2.1941227e-05 -2.0588648e-05 4.2831338e-05 -508.20916 0 1555200 -508.20916 -508.20916 -3.749745e-07 -2.8309689e-07 -3.4528011e-07 -4.965465e-07 -508.20916 0 1555263 -508.20916 -508.20916 8.2572228e-09 3.6900443e-09 1.702174e-09 1.937945e-08 -508.20916 0 Loop time of 1.07289 on 1 procs for 524 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 = -508.208510024 -508.209163201 -508.209163201 Force two-norm initial, final = 0.484175 1.66128e-11 Force max component initial, final = 0.332238 1.52938e-11 Final line search alpha, max atom move = 1 1.52938e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90109 | 0.90109 | 0.90109 | 0.0 | 83.99 Neigh | 0.024896 | 0.024896 | 0.024896 | 0.0 | 2.32 Comm | 0.053666 | 0.053666 | 0.053666 | 0.0 | 5.00 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.09252 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555263 -508.23197 -508.23197 -166.64444 -545.23612 170.9493 -125.64649 -508.23197 0 1555300 -508.23209 -508.23209 -17.178839 -28.763228 -2.3544539 -20.418835 -508.23209 0 1555400 -508.2321 -508.2321 2.7515696 -2.9585929 5.5421061 5.6711954 -508.2321 0 1555500 -508.2321 -508.2321 -5.3572364 -4.6931513 -4.7459672 -6.6325907 -508.2321 0 1555600 -508.2321 -508.2321 2.0993394 3.7290063 1.3583075 1.2107043 -508.2321 0 1555700 -508.2321 -508.2321 0.00078761376 -0.0019937044 -0.00075195719 0.0051085029 -508.2321 0 1555800 -508.2321 -508.2321 0.00044520437 1.1151665e-05 0.00041422453 0.0009102369 -508.2321 0 1555849 -508.2321 -508.2321 4.3402786e-05 8.9474645e-05 0.00012729291 -8.6559194e-05 -508.2321 0 Loop time of 1.04762 on 1 procs for 586 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 = -508.231973955 -508.232102374 -508.232102374 Force two-norm initial, final = 0.462781 1.40776e-07 Force max component initial, final = 0.430229 1.00419e-07 Final line search alpha, max atom move = 1 1.00419e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88389 | 0.88389 | 0.88389 | 0.0 | 84.37 Neigh | 0.055705 | 0.055705 | 0.055705 | 0.0 | 5.32 Comm | 0.034694 | 0.034694 | 0.034694 | 0.0 | 3.31 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.07254 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555849 -508.23176 -508.23176 -62.445128 -575.14574 222.33808 165.47227 -508.23176 0 1555900 -508.23195 -508.23195 11.838759 11.507579 6.6236175 17.38508 -508.23195 0 1556000 -508.23196 -508.23196 0.010028291 0.76985567 -0.3484473 -0.3913235 -508.23196 0 1556100 -508.23196 -508.23196 0.031431506 0.096118996 0.0076548755 -0.0094793536 -508.23196 0 1556200 -508.23196 -508.23196 0.0039344874 -0.00027802194 0.0014100023 0.010671482 -508.23196 0 1556300 -508.23196 -508.23196 1.1160217e-05 1.1243066e-05 3.9207871e-06 1.8316797e-05 -508.23196 0 1556400 -508.23196 -508.23196 2.097351e-09 -1.3864663e-09 1.1222664e-08 -3.5441446e-09 -508.23196 0 1556500 -508.23196 -508.23196 8.9570927e-09 4.3123542e-10 1.713583e-08 9.3042132e-09 -508.23196 0 1556560 -508.23196 -508.23196 -1.8958192e-09 -2.1375146e-09 -9.0129782e-10 -2.6486453e-09 -508.23196 0 Loop time of 0.776057 on 1 procs for 711 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 = -508.231758167 -508.231955397 -508.231955397 Force two-norm initial, final = 0.506104 4.16202e-12 Force max component initial, final = 0.453784 2.08953e-12 Final line search alpha, max atom move = 1 2.08953e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67418 | 0.67418 | 0.67418 | 0.0 | 86.87 Neigh | 0.010308 | 0.010308 | 0.010308 | 0.0 | 1.33 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 2.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.06879 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556560 -508.20769 -508.20769 3.7740362 -574.07039 256.53058 328.86191 -508.20769 0 1556600 -508.20809 -508.20809 29.725415 12.999303 65.815043 10.361897 -508.20809 0 1556700 -508.20811 -508.20811 -1.4820743 -0.43526985 -1.7590753 -2.2518779 -508.20811 0 1556800 -508.20811 -508.20811 0.016687051 -0.030217778 -0.0088019509 0.08908088 -508.20811 0 1556900 -508.20811 -508.20811 -0.005596308 0.0044520773 -0.0023513352 -0.018889666 -508.20811 0 1557000 -508.20811 -508.20811 -1.567203e-06 3.3563309e-05 -3.9242079e-05 9.7716068e-07 -508.20811 0 1557091 -508.20811 -508.20811 -6.706361e-08 -7.782728e-08 -5.3509889e-08 -6.9853659e-08 -508.20811 0 Loop time of 0.779202 on 1 procs for 531 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.207690703 -508.20810773 -508.20810773 Force two-norm initial, final = 0.565813 9.51398e-11 Force max component initial, final = 0.452924 6.1421e-11 Final line search alpha, max atom move = 1 6.1421e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67164 | 0.67164 | 0.67164 | 0.0 | 86.20 Neigh | 0.0070064 | 0.0070064 | 0.0070064 | 0.0 | 0.90 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 4.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.06715 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557091 -508.2781 -508.2781 -181.88934 -79.453197 42.853584 -509.0684 -508.2781 0 1557100 -508.2786 -508.2786 235.27218 219.06991 275.14643 211.60021 -508.2786 0 1557200 -508.27876 -508.27876 0.24042501 -0.20279621 1.3670954 -0.44302416 -508.27876 0 1557300 -508.27876 -508.27876 -0.88188315 -0.011385771 -1.5990945 -1.0351691 -508.27876 0 1557400 -508.27876 -508.27876 -0.022224336 -0.062227574 0.049296223 -0.053741656 -508.27876 0 1557442 -508.27876 -508.27876 0.034704206 0.047128567 0.030070112 0.026913939 -508.27876 0 Loop time of 0.533809 on 1 procs for 351 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.278100512 -508.278756188 -508.278756188 Force two-norm initial, final = 0.422394 6.28062e-05 Force max component initial, final = 0.401644 3.71795e-05 Final line search alpha, max atom move = 1 3.71795e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4664 | 0.4664 | 0.4664 | 0.0 | 87.37 Neigh | 0.019538 | 0.019538 | 0.019538 | 0.0 | 3.66 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 2.28 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.07 Other | | 0.03525 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557442 -508.23427 -508.23427 84.102251 -538.36727 367.92496 422.74906 -508.23427 0 1557500 -508.23481 -508.23481 3.9070418 5.2674917 2.0170123 4.4366215 -508.23481 0 1557600 -508.23482 -508.23482 0.0057085257 0.1230807 -0.07032807 -0.035627054 -508.23482 0 1557700 -508.23482 -508.23482 -0.0065605532 0.010045315 -0.017296473 -0.012430502 -508.23482 0 1557800 -508.23482 -508.23482 8.3828067e-09 1.7179569e-05 -7.7768906e-06 -9.37753e-06 -508.23482 0 1557900 -508.23482 -508.23482 -1.0806192e-07 4.7500138e-07 6.1911267e-07 -1.4182998e-06 -508.23482 0 1557971 -508.23482 -508.23482 -9.5225373e-09 -1.9977276e-09 -2.5039346e-09 -2.406595e-08 -508.23482 0 Loop time of 0.71456 on 1 procs for 529 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 = -508.234269594 -508.234822297 -508.234822297 Force two-norm initial, final = 0.620788 2.34247e-11 Force max component initial, final = 0.424714 1.89838e-11 Final line search alpha, max atom move = 1 1.89838e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58469 | 0.58469 | 0.58469 | 0.0 | 81.83 Neigh | 0.039576 | 0.039576 | 0.039576 | 0.0 | 5.54 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 4.71 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.05597 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1557971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557971 -508.16665 -508.16665 92.636292 -516.88931 350.68067 444.11751 -508.16665 0 1558000 -508.1672 -508.1672 -8.3454876 0.18669288 -0.8501751 -24.372981 -508.1672 0 1558100 -508.16723 -508.16723 0.076538009 -0.46124077 -0.42115756 1.1120124 -508.16723 0 1558200 -508.16723 -508.16723 0.35733864 -0.014455666 0.20148505 0.88498652 -508.16723 0 1558300 -508.16723 -508.16723 0.61846057 0.55092905 0.76762478 0.53682787 -508.16723 0 1558400 -508.16723 -508.16723 -0.0052618538 -0.01119745 -0.0092202845 0.0046321732 -508.16723 0 1558500 -508.16723 -508.16723 4.537439e-05 -1.0304716e-05 7.2748261e-05 7.3679625e-05 -508.16723 0 1558600 -508.16723 -508.16723 -5.3427009e-09 -6.2292807e-08 6.5537771e-08 -1.9273067e-08 -508.16723 0 1558645 -508.16723 -508.16723 2.8335132e-08 -2.4658494e-08 5.0460415e-09 1.0461785e-07 -508.16723 0 Loop time of 1.02641 on 1 procs for 674 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 = -508.166652636 -508.167227475 -508.167227475 Force two-norm initial, final = 0.612871 8.56288e-11 Force max component initial, final = 0.40779 8.25293e-11 Final line search alpha, max atom move = 1 8.25293e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89153 | 0.89153 | 0.89153 | 0.0 | 86.86 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 1.19 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 3.71 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.08 Other | | 0.0836 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558645 -508.08259 -508.08259 172.39825 -377.99966 326.20602 568.9884 -508.08259 0 1558700 -508.08355 -508.08355 7.2019914 8.1296833 29.057176 -15.580885 -508.08355 0 1558800 -508.08357 -508.08357 -1.552504 -0.91036836 -5.2985423 1.5513987 -508.08357 0 1558900 -508.08357 -508.08357 1.0341427 0.43102915 -0.61239893 3.2837978 -508.08357 0 1559000 -508.08357 -508.08357 -0.43196029 -0.36321879 -0.60553964 -0.32712244 -508.08357 0 1559100 -508.08357 -508.08357 -0.019261285 -0.11662768 0.17872673 -0.11988291 -508.08357 0 1559200 -508.08357 -508.08357 -0.00099814693 0.098977135 -0.04123605 -0.060735526 -508.08357 0 1559300 -508.08357 -508.08357 8.7842172e-05 0.00013748242 -0.0013675257 0.0014935698 -508.08357 0 1559400 -508.08357 -508.08357 6.3714631e-06 7.3892858e-06 5.3656729e-06 6.3594306e-06 -508.08357 0 1559500 -508.08357 -508.08357 -1.4815891e-07 2.431324e-09 -2.1030872e-07 -2.3659935e-07 -508.08357 0 1559560 -508.08357 -508.08357 -8.2369742e-10 -4.9806062e-09 -5.9631606e-10 3.10583e-09 -508.08357 0 Loop time of 1.17093 on 1 procs for 915 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.0825903 -508.083569215 -508.083569215 Force two-norm initial, final = 0.612493 6.439e-12 Force max component initial, final = 0.448918 3.93079e-12 Final line search alpha, max atom move = 1 3.93079e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 86.13 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 2.55 Comm | 0.031735 | 0.031735 | 0.031735 | 0.0 | 2.71 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.09 Other | | 0.09954 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559560 -507.99704 -507.99704 309.12882 -125.52629 294.26266 758.65008 -507.99704 0 1559600 -507.99879 -507.99879 16.996536 171.82712 -121.41532 0.57781043 -507.99879 0 1559700 -507.99891 -507.99891 -10.299871 -17.297343 -37.240313 23.638043 -507.99891 0 1559800 -507.99892 -507.99892 -3.6278351 -4.1061331 -1.1644874 -5.6128848 -507.99892 0 1559900 -507.99892 -507.99892 -0.10224013 -0.091089238 -0.14072579 -0.074905347 -507.99892 0 1560000 -507.99892 -507.99892 -0.00064042676 -0.00034833828 -0.00083305785 -0.00073988416 -507.99892 0 1560100 -507.99892 -507.99892 -1.4720838e-06 -1.624199e-06 -2.6216761e-06 -1.7037627e-07 -507.99892 0 1560200 -507.99892 -507.99892 1.2117738e-07 1.3608614e-07 1.3526806e-07 9.2177928e-08 -507.99892 0 1560300 -507.99892 -507.99892 7.234981e-09 4.8776644e-09 2.1629797e-08 -4.8025185e-09 -507.99892 0 1560326 -507.99892 -507.99892 -1.5598141e-09 -7.2307175e-09 8.9707816e-10 1.6541971e-09 -507.99892 0 Loop time of 1.26051 on 1 procs for 766 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 = -507.99704216 -507.998921011 -507.998921011 Force two-norm initial, final = 0.676659 6.27898e-12 Force max component initial, final = 0.598626 5.7072e-12 Final line search alpha, max atom move = 1 5.7072e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9735 | 0.9735 | 0.9735 | 0.0 | 77.23 Neigh | 0.11249 | 0.11249 | 0.11249 | 0.0 | 8.92 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 3.55 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.07 Other | | 0.1287 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560326 -507.92442 -507.92442 308.44129 -21.867862 238.68117 708.51056 -507.92442 0 1560400 -507.92609 -507.92609 -0.95240544 2.9243265 -2.2158965 -3.5656464 -507.92609 0 1560500 -507.92611 -507.92611 -1.5555218 -4.2568823 1.3243139 -1.733997 -507.92611 0 1560600 -507.92611 -507.92611 2.2367373 2.7896824 1.152207 2.7683224 -507.92611 0 1560700 -507.92611 -507.92611 -0.002788034 0.014579716 0.082960109 -0.10590393 -507.92611 0 1560800 -507.92611 -507.92611 -0.003128007 -0.0014966339 -0.0044669194 -0.0034204677 -507.92611 0 1560900 -507.92611 -507.92611 -7.9405032e-05 -4.0498524e-05 -0.00010362966 -9.4086911e-05 -507.92611 0 1561000 -507.92611 -507.92611 1.9087012e-08 5.2366022e-08 7.172044e-08 -6.6825427e-08 -507.92611 0 1561070 -507.92611 -507.92611 5.9977038e-10 -7.2849893e-09 1.0842567e-09 8.0000438e-09 -507.92611 0 Loop time of 1.07265 on 1 procs for 744 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.924422922 -507.926108234 -507.926108234 Force two-norm initial, final = 0.616259 1.05919e-11 Force max component initial, final = 0.559188 6.31412e-12 Final line search alpha, max atom move = 1 6.31412e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87054 | 0.87054 | 0.87054 | 0.0 | 81.16 Neigh | 0.035218 | 0.035218 | 0.035218 | 0.0 | 3.28 Comm | 0.024566 | 0.024566 | 0.024566 | 0.0 | 2.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1414 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561070 -507.86878 -507.86878 242.76584 20.425542 175.59752 532.27444 -507.86878 0 1561100 -507.86968 -507.86968 10.007034 -14.693857 35.227071 9.4878877 -507.86968 0 1561200 -507.86974 -507.86974 0.22237307 0.85769469 4.3233888 -4.5139643 -507.86974 0 1561300 -507.86974 -507.86974 0.35558408 3.1871605 -0.54896869 -1.5714396 -507.86974 0 1561400 -507.86974 -507.86974 -0.35363778 -1.149299 -0.21084032 0.29922603 -507.86974 0 1561500 -507.86974 -507.86974 -0.34823331 -0.19814732 -0.6105962 -0.23595642 -507.86974 0 1561600 -507.86974 -507.86974 -0.010642115 0.0092564243 -0.027437146 -0.013745625 -507.86974 0 1561700 -507.86974 -507.86974 -0.0076863185 -0.015194057 -0.0029263657 -0.0049385333 -507.86974 0 1561800 -507.86974 -507.86974 -0.0002401416 -0.00025538828 -0.00025376032 -0.00021127621 -507.86974 0 1561900 -507.86974 -507.86974 -2.1892572e-07 -1.8834881e-07 -3.6044538e-07 -1.0798296e-07 -507.86974 0 1562000 -507.86974 -507.86974 -1.4150159e-08 7.3499804e-09 -2.7169089e-08 -2.2631368e-08 -507.86974 0 1562022 -507.86974 -507.86974 -4.3869114e-09 -1.8131962e-09 -5.2273566e-09 -6.1201814e-09 -507.86974 0 Loop time of 1.30898 on 1 procs for 952 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 = -507.868783164 -507.869737463 -507.869737463 Force two-norm initial, final = 0.461345 7.91637e-12 Force max component initial, final = 0.420194 4.8316e-12 Final line search alpha, max atom move = 1 4.8316e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 87.74 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 2.27 Comm | 0.031568 | 0.031568 | 0.031568 | 0.0 | 2.41 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.09 Other | | 0.09786 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562022 -507.83137 -507.83137 138.83411 3.9677405 98.545827 313.98877 -507.83137 0 1562100 -507.83169 -507.83169 -0.33724986 5.4757152 -0.44782549 -6.0396393 -507.83169 0 1562200 -507.83169 -507.83169 -4.8772534 -6.4977638 -9.8414401 1.7074437 -507.83169 0 1562300 -507.83169 -507.83169 -1.4591793 -3.6303781 0.069946902 -0.81710656 -507.83169 0 1562400 -507.83169 -507.83169 9.7749034e-06 0.089752382 0.013506233 -0.10322929 -507.83169 0 1562483 -507.83169 -507.83169 -0.00056261009 -0.00022626071 -0.0024393552 0.00097778563 -507.83169 0 Loop time of 0.678224 on 1 procs for 461 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 = -507.831366423 -507.831690714 -507.831690714 Force two-norm initial, final = 0.269742 3.08259e-06 Force max component initial, final = 0.247921 1.92629e-06 Final line search alpha, max atom move = 1 1.92629e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56769 | 0.56769 | 0.56769 | 0.0 | 83.70 Neigh | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.33 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.07803 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562483 -507.81202 -507.81202 15.777986 -40.052714 7.6037006 79.782972 -507.81202 0 1562500 -507.81204 -507.81204 -1.281551 -4.4595742 -2.4362284 3.0511497 -507.81204 0 1562600 -507.81204 -507.81204 -0.35299309 -0.51025433 -0.45588768 -0.092837259 -507.81204 0 1562700 -507.81204 -507.81204 -0.015015672 -0.0018289217 0.061854829 -0.10507292 -507.81204 0 1562800 -507.81204 -507.81204 -0.0082736821 -0.0099252069 -0.010492748 -0.0044030912 -507.81204 0 1562900 -507.81204 -507.81204 1.3852356e-06 -4.8420822e-05 3.936039e-05 1.3216139e-05 -507.81204 0 1563000 -507.81204 -507.81204 -3.7417645e-08 -2.2224071e-08 -3.3350565e-08 -5.6678298e-08 -507.81204 0 1563100 -507.81204 -507.81204 -3.3021704e-09 -6.3150216e-09 -1.8125391e-09 -1.7789504e-09 -507.81204 0 1563105 -507.81204 -507.81204 2.6995886e-09 1.5338236e-09 8.1329476e-09 -1.5680054e-09 -507.81204 0 Loop time of 1.02911 on 1 procs for 622 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.812017735 -507.812044136 -507.812044136 Force two-norm initial, final = 0.073203 6.84126e-12 Force max component initial, final = 0.063003 6.42253e-12 Final line search alpha, max atom move = 1 6.42253e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90125 | 0.90125 | 0.90125 | 0.0 | 87.58 Neigh | 0.030745 | 0.030745 | 0.030745 | 0.0 | 2.99 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 1.97 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.07596 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563105 -507.81129 -507.81129 -99.584367 -69.584378 -84.038966 -145.12976 -507.81129 0 1563200 -507.81145 -507.81145 1.9817101 9.4836295 -2.7806472 -0.75785197 -507.81145 0 1563300 -507.81145 -507.81145 -0.35754514 -0.20359041 -0.2054478 -0.66359722 -507.81145 0 1563400 -507.81145 -507.81145 -0.65597331 -0.89019771 -0.80527319 -0.27244902 -507.81145 0 1563500 -507.81145 -507.81145 -0.00039971724 0.061406688 -0.081519863 0.018914023 -507.81145 0 1563600 -507.81145 -507.81145 0.00027706668 2.226226e-05 0.00049839272 0.00031054506 -507.81145 0 1563700 -507.81145 -507.81145 -2.7198782e-07 -4.0423742e-07 -3.7960077e-07 -3.2125269e-08 -507.81145 0 1563765 -507.81145 -507.81145 3.0216673e-08 3.2601716e-08 4.2300786e-08 1.5747519e-08 -507.81145 0 Loop time of 0.806959 on 1 procs for 660 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 = -507.811291385 -507.811452366 -507.811452366 Force two-norm initial, final = 0.154299 4.55632e-11 Force max component initial, final = 0.114608 3.3402e-11 Final line search alpha, max atom move = 1 3.3402e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69522 | 0.69522 | 0.69522 | 0.0 | 86.15 Neigh | 0.010466 | 0.010466 | 0.010466 | 0.0 | 1.30 Comm | 0.022377 | 0.022377 | 0.022377 | 0.0 | 2.77 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.07802 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563765 -507.83068 -507.83068 -190.35328 -65.933944 -163.39178 -341.73412 -507.83068 0 1563800 -507.8313 -507.8313 23.49034 23.252265 -2.0515049 49.270259 -507.8313 0 1563900 -507.83135 -507.83135 -3.6106712 -5.1645388 -2.407067 -3.2604078 -507.83135 0 1564000 -507.83135 -507.83135 -1.6187368 -4.7901697 -0.27442698 0.20838644 -507.83135 0 1564100 -507.83135 -507.83135 0.1389598 -1.0360465 0.28550815 1.1674177 -507.83135 0 1564200 -507.83135 -507.83135 0.011735071 -0.026302569 0.018973524 0.042534257 -507.83135 0 1564300 -507.83135 -507.83135 4.1364552e-06 2.1945402e-05 -4.3181592e-06 -5.2178776e-06 -507.83135 0 1564400 -507.83135 -507.83135 5.8743052e-07 6.9776141e-07 -2.6169862e-07 1.3262288e-06 -507.83135 0 1564491 -507.83135 -507.83135 -5.7037282e-09 -1.0957057e-08 4.3868981e-10 -6.5928168e-09 -507.83135 0 Loop time of 1.19495 on 1 procs for 726 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.830680657 -507.831347644 -507.831347644 Force two-norm initial, final = 0.323567 1.14358e-11 Force max component initial, final = 0.269841 8.6507e-12 Final line search alpha, max atom move = 1 8.6507e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 85.36 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.34 Comm | 0.053008 | 0.053008 | 0.053008 | 0.0 | 4.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.09291 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564491 -507.87023 -507.87023 -234.25653 17.921718 -230.97641 -489.71488 -507.87023 0 1564500 -507.87129 -507.87129 -295.01758 -389.88518 -247.81893 -247.34864 -507.87129 0 1564600 -507.87156 -507.87156 0.44687544 -5.702524 11.161897 -4.1187463 -507.87156 0 1564700 -507.87156 -507.87156 -0.055962429 -0.4785706 1.1263335 -0.81565023 -507.87156 0 1564800 -507.87156 -507.87156 0.076190831 -0.24755902 0.40497986 0.071151652 -507.87156 0 1564900 -507.87156 -507.87156 0.14107922 0.13511823 0.11741907 0.17070037 -507.87156 0 1564912 -507.87156 -507.87156 0.0055189633 0.0056873366 0.0061264844 0.004743069 -507.87156 0 Loop time of 0.943698 on 1 procs for 421 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 = -507.870233188 -507.871561456 -507.871561456 Force two-norm initial, final = 0.455512 9.06152e-06 Force max component initial, final = 0.386621 4.83581e-06 Final line search alpha, max atom move = 1 4.83581e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80675 | 0.80675 | 0.80675 | 0.0 | 85.49 Neigh | 0.056635 | 0.056635 | 0.056635 | 0.0 | 6.00 Comm | 0.041891 | 0.041891 | 0.041891 | 0.0 | 4.44 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.05 Other | | 0.03789 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564912 -507.92764 -507.92764 -242.56511 133.36036 -296.71032 -564.34537 -507.92764 0 1565000 -507.92931 -507.92931 0.86537149 41.934444 -15.742258 -23.596072 -507.92931 0 1565100 -507.92934 -507.92934 -4.2917718 -5.763384 -0.74356527 -6.3683662 -507.92934 0 1565200 -507.92934 -507.92934 -0.20048668 -0.091249167 -0.17140492 -0.33880596 -507.92934 0 1565226 -507.92934 -507.92934 0.016972147 -0.14423193 0.02880352 0.16634485 -507.92934 0 Loop time of 0.51204 on 1 procs for 314 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927641396 -507.92933817 -507.92933817 Force two-norm initial, final = 0.544973 0.000182492 Force max component initial, final = 0.445436 0.000131294 Final line search alpha, max atom move = 1 0.000131294 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4 | 0.4 | 0.4 | 0.0 | 78.12 Neigh | 0.054472 | 0.054472 | 0.054472 | 0.0 | 10.64 Comm | 0.027507 | 0.027507 | 0.027507 | 0.0 | 5.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.07 Other | | 0.02965 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565226 -507.99308 -507.99308 -92.687662 434.7389 -336.92595 -375.87594 -507.99308 0 1565300 -507.99392 -507.99392 14.392252 6.3405924 19.393838 17.442326 -507.99392 0 1565400 -507.99393 -507.99393 -1.4469688 -2.1387447 -1.8052834 -0.39687817 -507.99393 0 1565500 -507.99393 -507.99393 0.79810906 2.6978282 1.2714649 -1.5749659 -507.99393 0 1565600 -507.99393 -507.99393 0.11525239 -0.27838987 0.51384207 0.11030497 -507.99393 0 1565700 -507.99393 -507.99393 0.0030244286 0.0060868412 -0.0080412983 0.011027743 -507.99393 0 1565800 -507.99393 -507.99393 1.8568498e-06 3.9264838e-05 2.2427736e-06 -3.5937063e-05 -507.99393 0 1565900 -507.99393 -507.99393 2.6933301e-09 1.7547325e-07 -8.3613798e-08 -8.3779459e-08 -507.99393 0 1566000 -507.99393 -507.99393 7.1005643e-09 1.1312296e-09 1.1611355e-08 8.5591087e-09 -507.99393 0 1566017 -507.99393 -507.99393 5.7411525e-10 1.486258e-09 -2.2120844e-09 2.4481721e-09 -507.99393 0 Loop time of 1.72109 on 1 procs for 791 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.993077088 -507.993927569 -507.993927569 Force two-norm initial, final = 0.541999 3.27443e-12 Force max component initial, final = 0.343057 1.93198e-12 Final line search alpha, max atom move = 1 1.93198e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 85.26 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 1.58 Comm | 0.049599 | 0.049599 | 0.049599 | 0.0 | 2.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.05 Other | | 0.176 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566017 -508.05018 -508.05018 14.335567 635.55896 -360.03201 -232.52026 -508.05018 0 1566100 -508.0506 -508.0506 -0.19241064 -0.33625162 0.83298984 -1.0739702 -508.0506 0 1566200 -508.0506 -508.0506 0.58548584 0.034051742 1.1341082 0.58829753 -508.0506 0 1566300 -508.0506 -508.0506 -0.00022903909 -0.00017047069 -2.4670502e-05 -0.00049197608 -508.0506 0 1566400 -508.0506 -508.0506 -4.6580456e-07 -4.6293203e-06 1.4100477e-06 1.8218589e-06 -508.0506 0 1566500 -508.0506 -508.0506 1.7907176e-10 -3.564456e-09 -6.1049004e-09 1.0206572e-08 -508.0506 0 1566504 -508.0506 -508.0506 -1.3260926e-09 -1.9000326e-09 -1.5909747e-09 -4.8727046e-10 -508.0506 0 Loop time of 0.669587 on 1 procs for 487 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 = -508.050177184 -508.050599788 -508.050599788 Force two-norm initial, final = 0.61072 2.65019e-12 Force max component initial, final = 0.501476 1.4987e-12 Final line search alpha, max atom move = 1 1.4987e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 84.12 Neigh | 0.038325 | 0.038325 | 0.038325 | 0.0 | 5.72 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.44 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.051 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566504 -508.09099 -508.09099 11.911095 656.36367 -370.27311 -250.35727 -508.09099 0 1566600 -508.09142 -508.09142 6.0889945 21.823011 2.6074594 -6.1634871 -508.09142 0 1566700 -508.09142 -508.09142 -2.1900994 -1.5564284 -2.7247632 -2.2891067 -508.09142 0 1566800 -508.09142 -508.09142 2.0300202 1.3155713 0.098813219 4.675676 -508.09142 0 1566900 -508.09142 -508.09142 -0.0057018798 -0.0051853298 -0.00689482 -0.0050254897 -508.09142 0 1567000 -508.09142 -508.09142 -2.7223664e-06 3.7216568e-06 -6.9584805e-06 -4.9302755e-06 -508.09142 0 1567100 -508.09142 -508.09142 -5.6826217e-09 -3.4501259e-08 5.8502773e-09 1.1603117e-08 -508.09142 0 1567200 -508.09142 -508.09142 1.7275337e-08 1.0422333e-08 9.1554741e-09 3.2248205e-08 -508.09142 0 1567217 -508.09142 -508.09142 -1.6477827e-09 -2.7894639e-09 -2.0046224e-09 -1.4926184e-10 -508.09142 0 Loop time of 1.13456 on 1 procs for 713 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 = -508.090994426 -508.091424674 -508.091424674 Force two-norm initial, final = 0.631307 3.27021e-12 Force max component initial, final = 0.51788 2.20016e-12 Final line search alpha, max atom move = 1 2.20016e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98773 | 0.98773 | 0.98773 | 0.0 | 87.06 Neigh | 0.043332 | 0.043332 | 0.043332 | 0.0 | 3.82 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 2.18 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.07774 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 78 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 : 1567217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567217 -508.11352 -508.11352 -9.5120677 609.71049 -360.38557 -277.86112 -508.11352 0 1567300 -508.11398 -508.11398 4.790552 8.1010495 4.6798487 1.5907578 -508.11398 0 1567400 -508.11398 -508.11398 0.36210263 1.087513 -0.44296993 0.44176486 -508.11398 0 1567500 -508.11398 -508.11398 0.29547995 -0.51489507 0.42292137 0.97841356 -508.11398 0 1567600 -508.11398 -508.11398 0.55905777 0.62408908 0.4440845 0.60899974 -508.11398 0 1567700 -508.11398 -508.11398 0.00034329669 0.00065012349 -0.00050389442 0.00088366101 -508.11398 0 1567800 -508.11398 -508.11398 0.00013511711 0.00019737059 0.00026129757 -5.331684e-05 -508.11398 0 1567900 -508.11398 -508.11398 3.5525323e-06 5.8362266e-06 1.0491718e-06 3.7721985e-06 -508.11398 0 1568000 -508.11398 -508.11398 2.6386291e-09 -2.6905528e-09 7.3611812e-09 3.245259e-09 -508.11398 0 1568084 -508.11398 -508.11398 1.9425413e-09 2.7979128e-09 5.0687467e-10 2.5228362e-09 -508.11398 0 Loop time of 1.52355 on 1 procs for 867 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.113515739 -508.113979284 -508.113979284 Force two-norm initial, final = 0.605068 3.42178e-12 Force max component initial, final = 0.481055 2.20673e-12 Final line search alpha, max atom move = 1 2.20673e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 84.68 Neigh | 0.016086 | 0.016086 | 0.016086 | 0.0 | 1.06 Comm | 0.070852 | 0.070852 | 0.070852 | 0.0 | 4.65 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.07 Other | | 0.1453 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568084 -508.11726 -508.11726 13.153685 560.51283 -327.62484 -193.42693 -508.11726 0 1568100 -508.11747 -508.11747 -40.620764 -35.584196 -39.336556 -46.94154 -508.11747 0 1568200 -508.11751 -508.11751 -2.2929281 2.9204281 2.0769417 -11.876154 -508.11751 0 1568300 -508.11752 -508.11752 2.2877714 2.780067 2.9347146 1.1485326 -508.11752 0 1568400 -508.11752 -508.11752 1.1926538 0.2444021 0.098494352 3.2350651 -508.11752 0 1568500 -508.11752 -508.11752 0.27781218 0.54911451 -0.068616908 0.35293895 -508.11752 0 1568600 -508.11752 -508.11752 0.00072752537 0.013926263 -0.0024364738 -0.0093072134 -508.11752 0 1568700 -508.11752 -508.11752 3.3389224e-06 2.091766e-06 2.4272826e-05 -1.6347825e-05 -508.11752 0 1568800 -508.11752 -508.11752 5.7717727e-08 1.8110761e-08 -1.9769019e-09 1.5701932e-07 -508.11752 0 1568900 -508.11752 -508.11752 5.0300067e-09 1.1331508e-08 9.2649322e-10 2.8320193e-09 -508.11752 0 1568996 -508.11752 -508.11752 1.3683015e-09 6.865967e-09 -3.2632771e-09 5.0221462e-10 -508.11752 0 Loop time of 1.25819 on 1 procs for 912 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 = -508.117256501 -508.117516145 -508.117516145 Force two-norm initial, final = 0.53673 6.5744e-12 Force max component initial, final = 0.442213 5.41519e-12 Final line search alpha, max atom move = 1 5.41519e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 82.14 Neigh | 0.063684 | 0.063684 | 0.063684 | 0.0 | 5.06 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 2.46 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.08 Other | | 0.1288 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568996 -508.10127 -508.10127 80.831437 491.91667 -271.28755 21.865196 -508.10127 0 1569000 -508.10134 -508.10134 -86.230892 13.156473 -122.73241 -149.11673 -508.10134 0 1569100 -508.10137 -508.10137 -0.070690488 0.33415369 2.5128875 -3.0591127 -508.10137 0 1569200 -508.10137 -508.10137 0.44357643 1.5210589 0.82469917 -1.0150287 -508.10137 0 1569300 -508.10137 -508.10137 0.15573468 0.36732687 -0.18084705 0.28072422 -508.10137 0 1569400 -508.10137 -508.10137 -0.039536571 -0.099621335 0.12254587 -0.14153425 -508.10137 0 1569500 -508.10137 -508.10137 0.00041008435 -0.020490265 0.0013743584 0.02034616 -508.10137 0 1569600 -508.10137 -508.10137 1.6105098e-05 3.870821e-05 3.6882674e-05 -2.7275589e-05 -508.10137 0 1569700 -508.10137 -508.10137 1.7551118e-06 1.2973883e-05 -3.2867995e-05 2.5159447e-05 -508.10137 0 1569800 -508.10137 -508.10137 6.5252473e-09 -5.396661e-09 2.9313879e-08 -4.3414759e-09 -508.10137 0 1569823 -508.10137 -508.10137 -1.112149e-09 -1.6431768e-09 -3.9573808e-09 2.2641107e-09 -508.10137 0 Loop time of 1.02017 on 1 procs for 827 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 = -508.101268232 -508.101369992 -508.101369992 Force two-norm initial, final = 0.444466 6.35624e-12 Force max component initial, final = 0.388082 3.12274e-12 Final line search alpha, max atom move = 1 3.12274e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90191 | 0.90191 | 0.90191 | 0.0 | 88.41 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 0.47 Comm | 0.039326 | 0.039326 | 0.039326 | 0.0 | 3.85 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.08 Other | | 0.07312 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569823 -508.06573 -508.06573 151.74141 349.43584 -200.06791 305.8563 -508.06573 0 1569900 -508.06643 -508.06643 37.404097 43.297188 42.247284 26.667821 -508.06643 0 1570000 -508.06644 -508.06644 0.46635713 4.1907876 -4.1476224 1.3559061 -508.06644 0 1570100 -508.06644 -508.06644 1.1346415 0.45978064 1.7595611 1.1845826 -508.06644 0 1570200 -508.06644 -508.06644 1.5454642 -0.057938408 2.7315239 1.962807 -508.06644 0 1570300 -508.06644 -508.06644 -0.11734806 -0.17525373 0.059223462 -0.23601392 -508.06644 0 1570400 -508.06644 -508.06644 -0.0040269931 0.0030416946 -0.0031235171 -0.011999157 -508.06644 0 1570500 -508.06644 -508.06644 -0.00020554945 -0.00026128577 -0.00089322605 0.00053786347 -508.06644 0 1570600 -508.06644 -508.06644 -1.5920422e-07 -1.7552448e-07 -1.7010058e-07 -1.3198761e-07 -508.06644 0 1570700 -508.06644 -508.06644 -8.5043779e-09 -2.2720468e-08 -1.2549607e-08 9.7569412e-09 -508.06644 0 1570720 -508.06644 -508.06644 -1.1837628e-09 9.2653145e-10 -1.71004e-09 -2.7677797e-09 -508.06644 0 Loop time of 1.42279 on 1 procs for 897 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.065730742 -508.06643605 -508.06643605 Force two-norm initial, final = 0.413287 3.84455e-12 Force max component initial, final = 0.275692 2.18372e-12 Final line search alpha, max atom move = 1 2.18372e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 88.43 Neigh | 0.021647 | 0.021647 | 0.021647 | 0.0 | 1.52 Comm | 0.044185 | 0.044185 | 0.044185 | 0.0 | 3.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.07 Other | | 0.09757 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570720 -508.01373 -508.01373 175.64661 144.71227 -157.80044 540.02802 -508.01373 0 1570800 -508.01548 -508.01548 -16.357698 -15.777598 -28.606364 -4.6891307 -508.01548 0 1570900 -508.01548 -508.01548 -0.11247459 0.041344785 -1.7530982 1.3743296 -508.01548 0 1571000 -508.01548 -508.01548 1.8338476 3.6997131 0.317735 1.4840947 -508.01548 0 1571100 -508.01549 -508.01549 -0.0216428 -0.021412617 -0.033471186 -0.010044597 -508.01549 0 1571200 -508.01549 -508.01549 -0.0001330742 0.00023013869 0.00082773309 -0.0014570944 -508.01549 0 1571300 -508.01549 -508.01549 -7.0261224e-05 -6.050814e-05 -9.0947714e-05 -5.9327818e-05 -508.01549 0 1571400 -508.01549 -508.01549 7.0747336e-08 -3.0930762e-07 4.6172458e-07 5.9825046e-08 -508.01549 0 1571500 -508.01549 -508.01549 -3.7202181e-09 -1.2984496e-09 -7.0032874e-09 -2.8589172e-09 -508.01549 0 1571529 -508.01549 -508.01549 4.2160234e-09 3.7400951e-09 5.1809628e-09 3.7270122e-09 -508.01549 0 Loop time of 1.20846 on 1 procs for 809 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 = -508.013725899 -508.015485032 -508.015485032 Force two-norm initial, final = 0.489554 6.93245e-12 Force max component initial, final = 0.426133 4.08943e-12 Final line search alpha, max atom move = 1 4.08943e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 83.27 Neigh | 0.04864 | 0.04864 | 0.04864 | 0.0 | 4.03 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 3.22 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.07 Other | | 0.1136 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571529 -507.94794 -507.94794 140.10925 -84.743058 -155.70053 660.77134 -507.94794 0 1571600 -507.95019 -507.95019 -11.415032 -2.3093751 -13.779791 -18.155931 -507.95019 0 1571700 -507.95022 -507.95022 0.46083353 0.47113152 0.84415876 0.067210321 -507.95022 0 1571800 -507.95022 -507.95022 0.2740829 0.35473162 1.0021222 -0.5346051 -507.95022 0 1571900 -507.95022 -507.95022 -1.0471032 -1.9897301 0.15120593 -1.3027855 -507.95022 0 1572000 -507.95022 -507.95022 0.023874305 0.14495079 0.0041204762 -0.077448346 -507.95022 0 1572100 -507.95022 -507.95022 -0.011580912 -0.017200335 -0.0066955691 -0.010846832 -507.95022 0 1572200 -507.95022 -507.95022 9.2760277e-05 -0.001566898 0.0013810142 0.00046416459 -507.95022 0 1572300 -507.95022 -507.95022 -3.5235936e-06 -4.1491118e-06 -4.1343321e-06 -2.2873369e-06 -507.95022 0 1572400 -507.95022 -507.95022 -1.3355845e-08 -1.5902584e-08 -1.8101907e-08 -6.0630451e-09 -507.95022 0 1572454 -507.95022 -507.95022 6.7772603e-09 1.0486366e-09 1.5312117e-10 1.9130023e-08 -507.95022 0 Loop time of 1.27298 on 1 procs for 925 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 = -507.947943746 -507.950224753 -507.950224753 Force two-norm initial, final = 0.575245 1.56225e-11 Force max component initial, final = 0.52153 1.50974e-11 Final line search alpha, max atom move = 1 1.50974e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 87.66 Neigh | 0.032624 | 0.032624 | 0.032624 | 0.0 | 2.56 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 2.42 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.08 Other | | 0.09231 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572454 -507.86825 -507.86825 85.3748 -278.47292 -152.01299 686.6103 -507.86825 0 1572500 -507.87036 -507.87036 -59.665934 -13.287725 138.83891 -304.54898 -507.87036 0 1572600 -507.87046 -507.87046 1.6341413 1.7756549 -1.5971327 4.7239017 -507.87046 0 1572700 -507.87046 -507.87046 0.35533887 0.095619062 -0.066923031 1.0373206 -507.87046 0 1572800 -507.87046 -507.87046 0.01733036 -0.0053677693 0.016801822 0.040557028 -507.87046 0 1572900 -507.87046 -507.87046 1.1581741e-05 -0.0015007923 7.2268086e-06 0.0015283107 -507.87046 0 1573000 -507.87046 -507.87046 1.2123817e-08 -7.676402e-09 -1.1592892e-07 1.5997677e-07 -507.87046 0 1573100 -507.87046 -507.87046 -1.0422383e-08 -4.7327044e-09 -1.0110442e-08 -1.6424003e-08 -507.87046 0 1573143 -507.87046 -507.87046 3.1329597e-08 3.7560761e-08 3.5568693e-08 2.0859337e-08 -507.87046 0 Loop time of 1.16155 on 1 procs for 689 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 = -507.868251122 -507.870456252 -507.870456252 Force two-norm initial, final = 0.629275 4.41356e-11 Force max component initial, final = 0.542041 2.96616e-11 Final line search alpha, max atom move = 1 2.96616e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 86.27 Neigh | 0.030901 | 0.030901 | 0.030901 | 0.0 | 2.66 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 2.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.09347 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573143 -507.77432 -507.77432 49.488693 -407.12907 -135.37411 690.96925 -507.77432 0 1573200 -507.77641 -507.77641 -6.6161343 -15.606269 -5.6374986 1.3953646 -507.77641 0 1573300 -507.77644 -507.77644 0.47674648 1.3325838 -1.8791465 1.9768022 -507.77644 0 1573400 -507.77644 -507.77644 -0.48774167 0.83428902 -0.79376779 -1.5037462 -507.77644 0 1573500 -507.77644 -507.77644 0.095007581 0.0013426791 -0.0036008774 0.28728094 -507.77644 0 1573600 -507.77644 -507.77644 -0.025734656 -0.023052934 -0.019375292 -0.034775742 -507.77644 0 1573700 -507.77644 -507.77644 3.2392742e-05 -0.00046367004 0.00023005969 0.00033078858 -507.77644 0 1573800 -507.77644 -507.77644 3.1516681e-07 1.9323883e-07 4.9348745e-07 2.5877415e-07 -507.77644 0 1573900 -507.77644 -507.77644 -8.4524784e-10 -3.0803982e-08 -2.6289739e-08 5.4557978e-08 -507.77644 0 1573959 -507.77644 -507.77644 -1.5526618e-09 4.8108623e-09 3.3494776e-09 -1.2818325e-08 -507.77644 0 Loop time of 1.1637 on 1 procs for 816 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.774315755 -507.776437531 -507.776437531 Force two-norm initial, final = 0.671468 1.14231e-11 Force max component initial, final = 0.545576 1.01195e-11 Final line search alpha, max atom move = 1 1.01195e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 86.80 Neigh | 0.026237 | 0.026237 | 0.026237 | 0.0 | 2.25 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 2.12 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.08 Other | | 0.1015 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573959 -507.66942 -507.66942 53.29922 -488.41835 -111.5147 759.8307 -507.66942 0 1574000 -507.67196 -507.67196 -33.234587 -26.758625 -56.107314 -16.837822 -507.67196 0 1574100 -507.67207 -507.67207 1.6570799 1.6555931 1.6959548 1.6196919 -507.67207 0 1574200 -507.67207 -507.67207 0.14582467 0.18372971 0.17842933 0.075314992 -507.67207 0 1574300 -507.67207 -507.67207 -0.00047059141 0.0107303 0.00020027677 -0.012342351 -507.67207 0 1574400 -507.67207 -507.67207 -9.5970156e-10 -1.4940293e-07 9.807887e-08 4.8444954e-08 -507.67207 0 1574475 -507.67207 -507.67207 4.7650939e-09 6.2401125e-09 4.2545801e-10 7.6297111e-09 -507.67207 0 Loop time of 0.638589 on 1 procs for 516 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.669416068 -507.672074851 -507.672074851 Force two-norm initial, final = 0.750435 8.78026e-12 Force max component initial, final = 0.600036 6.02427e-12 Final line search alpha, max atom move = 1 6.02427e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 85.34 Neigh | 0.028774 | 0.028774 | 0.028774 | 0.0 | 4.51 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.63 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.08 Other | | 0.04744 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574475 -507.56282 -507.56282 103.67412 -499.14044 -84.749369 894.91218 -507.56282 0 1574500 -507.5665 -507.5665 49.032875 58.571532 16.2744 72.252695 -507.5665 0 1574600 -507.56676 -507.56676 -0.81599607 0.2491988 0.35678632 -3.0539733 -507.56676 0 1574700 -507.56677 -507.56677 -0.22051406 -0.21990413 -0.16652962 -0.27510844 -507.56677 0 1574800 -507.56677 -507.56677 0.017900755 0.017458916 0.017678768 0.01856458 -507.56677 0 1574900 -507.56677 -507.56677 4.8507028e-06 -4.5826341e-05 0.00016951344 -0.00010913499 -507.56677 0 Loop time of 0.890781 on 1 procs for 425 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 = -507.562823748 -507.566767139 -507.566767139 Force two-norm initial, final = 0.852038 1.7741e-07 Force max component initial, final = 0.706841 1.33915e-07 Final line search alpha, max atom move = 1 1.33915e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71312 | 0.71312 | 0.71312 | 0.0 | 80.06 Neigh | 0.07414 | 0.07414 | 0.07414 | 0.0 | 8.32 Comm | 0.029981 | 0.029981 | 0.029981 | 0.0 | 3.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.07302 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574900 -507.46493 -507.46493 52.607512 -563.03692 -107.87438 828.73383 -507.46493 0 1575000 -507.46852 -507.46852 16.489274 15.887071 15.651211 17.92954 -507.46852 0 1575100 -507.46853 -507.46853 0.36413564 -4.7355217 2.436854 3.3910747 -507.46853 0 1575200 -507.46853 -507.46853 3.7016151 0.78333994 5.2903459 5.0311595 -507.46853 0 1575300 -507.46853 -507.46853 -0.09617838 -0.095238053 -0.63184601 0.43854892 -507.46853 0 1575400 -507.46853 -507.46853 -0.0041711559 0.020106386 -0.5630856 0.53046575 -507.46853 0 1575500 -507.46853 -507.46853 0.0033682141 -0.046579797 0.015619847 0.041064592 -507.46853 0 1575600 -507.46853 -507.46853 0.025860646 0.03924307 -0.015247292 0.053586159 -507.46853 0 1575700 -507.46853 -507.46853 -0.0018911331 -0.0014076003 -0.0018002667 -0.0024655321 -507.46853 0 1575800 -507.46853 -507.46853 -3.3776686e-07 -4.1510895e-07 -3.3651114e-07 -2.6168049e-07 -507.46853 0 1575900 -507.46853 -507.46853 1.0515399e-09 -2.9432656e-09 5.0430007e-10 5.5935853e-09 -507.46853 0 1575956 -507.46853 -507.46853 6.4143779e-10 -1.6180544e-09 2.9650403e-09 5.7732743e-10 -507.46853 0 Loop time of 1.503 on 1 procs for 1056 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 = -507.464925216 -507.4685349 -507.4685349 Force two-norm initial, final = 0.834763 3.40802e-12 Force max component initial, final = 0.654758 2.34297e-12 Final line search alpha, max atom move = 1 2.34297e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 87.26 Neigh | 0.036003 | 0.036003 | 0.036003 | 0.0 | 2.40 Comm | 0.03225 | 0.03225 | 0.03225 | 0.0 | 2.15 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.07 Other | | 0.122 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575956 -507.37636 -507.37636 -38.884825 -610.20316 -148.85761 642.40629 -507.37636 0 1576000 -507.37865 -507.37865 -13.498681 -6.7086318 -60.810365 27.022954 -507.37865 0 1576100 -507.37878 -507.37878 -5.2583942 -2.8799642 -1.0025028 -11.892715 -507.37878 0 1576200 -507.37878 -507.37878 -0.72674514 -0.27502819 -1.1092155 -0.79599174 -507.37878 0 1576300 -507.37878 -507.37878 0.012688729 -0.05391118 0.10706845 -0.015091081 -507.37878 0 1576400 -507.37878 -507.37878 6.0474654e-07 6.6562907e-05 -5.3589785e-05 -1.1158882e-05 -507.37878 0 1576500 -507.37878 -507.37878 2.2513279e-08 3.0280168e-08 3.0262361e-08 6.9973075e-09 -507.37878 0 1576590 -507.37878 -507.37878 -1.5550415e-08 -2.9587774e-08 -5.092654e-09 -1.1970817e-08 -507.37878 0 Loop time of 1.41897 on 1 procs for 634 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 = -507.376359792 -507.378777554 -507.378777554 Force two-norm initial, final = 0.740527 2.60468e-11 Force max component initial, final = 0.507677 2.33909e-11 Final line search alpha, max atom move = 1 2.33909e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 80.33 Neigh | 0.059247 | 0.059247 | 0.059247 | 0.0 | 4.18 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 2.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.016349 | 0.016349 | 0.016349 | 0.0 | 1.15 Other | | 0.1706 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576590 -507.2978 -507.2978 -78.542609 -559.34678 -172.45515 496.1741 -507.2978 0 1576600 -507.29901 -507.29901 78.402518 -65.720705 254.62961 46.298653 -507.29901 0 1576700 -507.29937 -507.29937 -0.56336296 -0.60667604 -0.88955068 -0.19386214 -507.29937 0 1576800 -507.29937 -507.29937 0.29197056 -0.16034974 0.19347357 0.84278785 -507.29937 0 1576900 -507.29937 -507.29937 0.32685535 0.32740714 0.34151093 0.31164797 -507.29937 0 1577000 -507.29937 -507.29937 -0.013374447 -0.0059537367 -0.022259295 -0.01191031 -507.29937 0 1577100 -507.29937 -507.29937 -0.0041105748 -0.0061468737 -0.001840136 -0.0043447148 -507.29937 0 1577200 -507.29937 -507.29937 -4.9435554e-06 -2.2591569e-07 -1.2223305e-05 -2.3814458e-06 -507.29937 0 1577300 -507.29937 -507.29937 2.928028e-06 1.7803374e-06 4.6832492e-06 2.3204973e-06 -507.29937 0 1577400 -507.29937 -507.29937 6.6175649e-08 -1.7190114e-09 9.23186e-08 1.0792736e-07 -507.29937 0 1577453 -507.29937 -507.29937 2.0478858e-09 5.1321658e-10 3.449644e-09 2.1807969e-09 -507.29937 0 Loop time of 1.33443 on 1 procs for 863 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.297802677 -507.299374163 -507.299374163 Force two-norm initial, final = 0.630442 4.23345e-12 Force max component initial, final = 0.442114 2.72682e-12 Final line search alpha, max atom move = 1 2.72682e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 85.82 Neigh | 0.043844 | 0.043844 | 0.043844 | 0.0 | 3.29 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 2.64 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.08 Other | | 0.1088 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4516 ave 4516 max 4516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 38 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 : 1577453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577453 -507.23239 -507.23239 -67.449999 -425.65337 -169.10109 392.40446 -507.23239 0 1577500 -507.23336 -507.23336 -3.854497 -6.7364761 -3.6965223 -1.1304925 -507.23336 0 1577600 -507.23339 -507.23339 0.026734602 -0.16166803 0.569316 -0.32744416 -507.23339 0 1577700 -507.23339 -507.23339 0.57208767 0.11484203 0.98561721 0.61580377 -507.23339 0 1577800 -507.23339 -507.23339 0.018909538 -0.050423117 0.10347818 0.0036735473 -507.23339 0 1577900 -507.23339 -507.23339 -0.0026294837 -0.0062207766 0.00033068266 -0.001998357 -507.23339 0 1578000 -507.23339 -507.23339 -0.0075205353 -0.0078028187 -0.0047159677 -0.01004282 -507.23339 0 1578100 -507.23339 -507.23339 -9.2542319e-05 -0.00023400926 -0.00013107099 8.7453286e-05 -507.23339 0 1578200 -507.23339 -507.23339 -2.7477359e-08 2.3079265e-08 -1.6404837e-09 -1.0387086e-07 -507.23339 0 1578300 -507.23339 -507.23339 -1.2413768e-08 -6.5571043e-09 -1.2698678e-08 -1.7985522e-08 -507.23339 0 1578389 -507.23339 -507.23339 -2.0252707e-09 -2.4988138e-09 -5.3883879e-10 -3.0381594e-09 -507.23339 0 Loop time of 1.1877 on 1 procs for 936 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 = -507.232392944 -507.233386719 -507.233386719 Force two-norm initial, final = 0.496044 3.64569e-12 Force max component initial, final = 0.336482 2.40151e-12 Final line search alpha, max atom move = 1 2.40151e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 87.11 Neigh | 0.023825 | 0.023825 | 0.023825 | 0.0 | 2.01 Comm | 0.03118 | 0.03118 | 0.03118 | 0.0 | 2.63 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.09677 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578389 -507.18316 -507.18316 -21.495776 -239.60899 -140.36366 315.48532 -507.18316 0 1578400 -507.18361 -507.18361 -6.4380082 48.300084 36.110825 -103.72493 -507.18361 0 1578500 -507.18375 -507.18375 -5.1764993 -8.5724347 -7.3293497 0.37228632 -507.18375 0 1578600 -507.18375 -507.18375 -0.11562049 -0.065623942 -0.18354911 -0.097688409 -507.18375 0 1578700 -507.18375 -507.18375 -0.092069213 -0.051920985 -0.18204832 -0.042238335 -507.18375 0 1578800 -507.18375 -507.18375 -0.01928581 -0.016984076 -0.022129975 -0.018743379 -507.18375 0 1578900 -507.18375 -507.18375 -0.00063478034 -8.4328463e-05 -0.0019243154 0.00010430279 -507.18375 0 1579000 -507.18375 -507.18375 -2.3834018e-07 4.7662526e-06 -6.9683501e-06 1.4870769e-06 -507.18375 0 1579100 -507.18375 -507.18375 1.5380633e-07 1.6511775e-07 2.4866446e-07 4.7636784e-08 -507.18375 0 1579178 -507.18375 -507.18375 1.555271e-08 2.5323564e-08 5.9269766e-09 1.5407591e-08 -507.18375 0 Loop time of 1.12691 on 1 procs for 789 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 = -507.183163435 -507.183753362 -507.183753362 Force two-norm initial, final = 0.348044 2.53844e-11 Force max component initial, final = 0.24942 2.00236e-11 Final line search alpha, max atom move = 1 2.00236e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94218 | 0.94218 | 0.94218 | 0.0 | 83.61 Neigh | 0.018498 | 0.018498 | 0.018498 | 0.0 | 1.64 Comm | 0.036931 | 0.036931 | 0.036931 | 0.0 | 3.28 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.08 Other | | 0.1282 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579178 -507.15195 -507.15195 22.657875 -73.152211 -94.90105 236.02689 -507.15195 0 1579200 -507.1522 -507.1522 -41.897371 -69.112746 -19.488561 -37.090808 -507.1522 0 1579300 -507.15223 -507.15223 1.8018626 4.5324089 0.458908 0.41427074 -507.15223 0 1579400 -507.15223 -507.15223 1.9118384 3.5817582 1.1253626 1.0283943 -507.15223 0 1579500 -507.15223 -507.15223 1.0492692 2.3277331 1.4199341 -0.59985965 -507.15223 0 1579600 -507.15223 -507.15223 0.1369366 -0.24814354 0.42595456 0.23299877 -507.15223 0 1579700 -507.15223 -507.15223 -0.0075839978 -0.013107071 0.024749845 -0.034394768 -507.15223 0 1579800 -507.15223 -507.15223 -0.00058109901 0.01779084 -0.029374264 0.0098401266 -507.15223 0 1579815 -507.15223 -507.15223 0.0044569229 0.0092954532 -0.0045831601 0.0086584757 -507.15223 0 Loop time of 0.791283 on 1 procs for 637 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 = -507.15195301 -507.152232585 -507.152232585 Force two-norm initial, final = 0.220093 1.24533e-05 Force max component initial, final = 0.186622 7.35043e-06 Final line search alpha, max atom move = 1 7.35043e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69165 | 0.69165 | 0.69165 | 0.0 | 87.41 Neigh | 0.012089 | 0.012089 | 0.012089 | 0.0 | 1.53 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 2.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06575 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579815 -507.13859 -507.13859 32.563144 8.6154518 -41.012349 130.08633 -507.13859 0 1579900 -507.13865 -507.13865 2.2795378 0.41439214 2.7240825 3.7001387 -507.13865 0 1580000 -507.13865 -507.13865 0.060189844 1.0642839 -0.81551217 -0.068202163 -507.13865 0 1580100 -507.13865 -507.13865 -0.18630698 -0.055715259 -0.16032045 -0.34288522 -507.13865 0 1580200 -507.13865 -507.13865 -0.011590573 -0.012769192 -0.01244017 -0.0095623554 -507.13865 0 1580203 -507.13865 -507.13865 -0.0001439918 0.00067750705 -0.0027011151 0.0015916326 -507.13865 0 Loop time of 0.441496 on 1 procs for 388 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 = -507.138587696 -507.138649038 -507.138649038 Force two-norm initial, final = 0.111729 5.05745e-06 Force max component initial, final = 0.102867 2.1361e-06 Final line search alpha, max atom move = 1 2.1361e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37535 | 0.37535 | 0.37535 | 0.0 | 85.02 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.33 Comm | 0.012652 | 0.012652 | 0.012652 | 0.0 | 2.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.10 Other | | 0.03828 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580203 -507.14261 -507.14261 37.650199 83.72295 15.003902 14.223744 -507.14261 0 1580300 -507.14262 -507.14262 2.3390289 2.2647333 1.6777077 3.0746457 -507.14262 0 1580400 -507.14262 -507.14262 -0.46239519 -0.95554813 -0.43381894 0.0021815038 -507.14262 0 1580500 -507.14262 -507.14262 -0.014546907 0.14937639 0.063536611 -0.25655372 -507.14262 0 1580600 -507.14262 -507.14262 -0.0055200309 -0.0059761826 -0.0054473852 -0.0051365249 -507.14262 0 1580700 -507.14262 -507.14262 -1.8515135e-05 -2.259047e-05 -2.7078959e-05 -5.8759743e-06 -507.14262 0 1580800 -507.14262 -507.14262 -4.8157987e-07 -8.2505755e-07 -2.1484225e-07 -4.0483981e-07 -507.14262 0 1580880 -507.14262 -507.14262 5.11184e-09 6.6260754e-09 1.1785444e-09 7.5309003e-09 -507.14262 0 Loop time of 0.854298 on 1 procs for 677 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.14260601 -507.142620549 -507.142620549 Force two-norm initial, final = 0.0708065 1.07949e-11 Force max component initial, final = 0.0662094 5.95565e-12 Final line search alpha, max atom move = 1 5.95565e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76263 | 0.76263 | 0.76263 | 0.0 | 89.27 Neigh | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.29 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 2.44 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06743 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580880 -507.16565 -507.16565 30.882748 147.09612 65.761383 -120.20926 -507.16565 0 1580900 -507.1658 -507.1658 -10.153087 1.9873922 -24.048076 -8.398578 -507.1658 0 1581000 -507.16582 -507.16582 1.7994741 2.1023233 1.1591122 2.1369867 -507.16582 0 1581100 -507.16582 -507.16582 -0.18793363 -0.88919411 0.82233829 -0.49694506 -507.16582 0 1581200 -507.16582 -507.16582 -0.041712025 0.15821738 -0.13231152 -0.15104193 -507.16582 0 1581300 -507.16582 -507.16582 -0.1313124 -0.14759018 -0.25994402 0.01359699 -507.16582 0 1581400 -507.16582 -507.16582 -0.003806158 -0.0042700865 -0.0030798579 -0.0040685295 -507.16582 0 1581500 -507.16582 -507.16582 -4.5284402e-06 9.7957013e-06 -2.449182e-05 1.1107976e-06 -507.16582 0 1581600 -507.16582 -507.16582 -1.6040193e-07 -1.6023004e-07 -1.7209636e-07 -1.488794e-07 -507.16582 0 1581700 -507.16582 -507.16582 -3.1352609e-08 -7.9523784e-09 -4.2267971e-08 -4.3837478e-08 -507.16582 0 1581776 -507.16582 -507.16582 -2.794838e-09 -6.6363175e-10 -7.8212006e-10 -6.9387622e-09 -507.16582 0 Loop time of 1.45562 on 1 procs for 896 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 = -507.165648095 -507.165817414 -507.165817414 Force two-norm initial, final = 0.169306 5.77255e-12 Force max component initial, final = 0.116328 5.48743e-12 Final line search alpha, max atom move = 1 5.48743e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 87.94 Neigh | 0.01902 | 0.01902 | 0.01902 | 0.0 | 1.31 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 2.09 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.07 Other | | 0.1248 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581776 -507.20927 -507.20927 43.889841 273.81161 105.43933 -247.58142 -507.20927 0 1581800 -507.20972 -507.20972 -4.788854 -4.5673748 -11.667975 1.8687874 -507.20972 0 1581900 -507.20977 -507.20977 0.77800104 4.8045566 -2.2260023 -0.2445512 -507.20977 0 1582000 -507.20977 -507.20977 -0.041408877 -0.23745292 -1.9784553 2.0916816 -507.20977 0 1582100 -507.20977 -507.20977 -1.4361004 -2.7248062 -1.225317 -0.35817802 -507.20977 0 1582200 -507.20977 -507.20977 -0.41135018 -0.76502927 -0.34642743 -0.12259383 -507.20977 0 1582300 -507.20977 -507.20977 0.0010185461 0.006604643 0.0017203452 -0.0052693498 -507.20977 0 1582400 -507.20977 -507.20977 0.014786603 0.028886367 0.0079089182 0.007564523 -507.20977 0 1582500 -507.20977 -507.20977 -1.8475348e-05 -4.2892542e-05 7.3120429e-06 -1.9845545e-05 -507.20977 0 1582600 -507.20977 -507.20977 -2.0360168e-06 -1.9276472e-06 -2.2648345e-06 -1.9155686e-06 -507.20977 0 1582676 -507.20977 -507.20977 -3.8886872e-09 -3.5441867e-09 -6.9711646e-09 -1.1507104e-09 -507.20977 0 Loop time of 1.31981 on 1 procs for 900 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 = -507.20926731 -507.209769324 -507.209769324 Force two-norm initial, final = 0.318223 7.12008e-12 Force max component initial, final = 0.216526 5.51228e-12 Final line search alpha, max atom move = 1 5.51228e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 87.03 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 1.41 Comm | 0.028248 | 0.028248 | 0.028248 | 0.0 | 2.14 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.08 Other | | 0.1232 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582676 -507.2728 -507.2728 63.834261 427.89155 128.74056 -365.12933 -507.2728 0 1582700 -507.27369 -507.27369 9.3299541 11.024341 7.955501 9.0100201 -507.27369 0 1582800 -507.27377 -507.27377 -1.5263948 -1.9141225 -1.4032771 -1.2617848 -507.27377 0 1582900 -507.27377 -507.27377 0.096727632 0.14370199 0.22284361 -0.076362708 -507.27377 0 1583000 -507.27377 -507.27377 -0.013337177 -0.033866525 -0.013197535 0.0070525311 -507.27377 0 1583100 -507.27377 -507.27377 9.0237112e-05 -0.00010109144 -0.00013075582 0.00050255861 -507.27377 0 1583200 -507.27377 -507.27377 4.3083387e-08 -3.1010899e-07 -4.2507938e-07 8.6443854e-07 -507.27377 0 1583300 -507.27377 -507.27377 1.6723372e-09 -3.5655839e-09 1.0588346e-08 -2.0057503e-09 -507.27377 0 1583331 -507.27377 -507.27377 2.1054133e-09 1.2915514e-09 -2.4620948e-10 5.2708981e-09 -507.27377 0 Loop time of 1.12238 on 1 procs for 655 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 = -507.272804443 -507.273774199 -507.273774199 Force two-norm initial, final = 0.474367 4.67345e-12 Force max component initial, final = 0.338337 4.16799e-12 Final line search alpha, max atom move = 1 4.16799e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90726 | 0.90726 | 0.90726 | 0.0 | 80.83 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 3.07 Comm | 0.044001 | 0.044001 | 0.044001 | 0.0 | 3.92 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.1359 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583331 -507.35386 -507.35386 61.714892 544.31639 130.07236 -489.24407 -507.35386 0 1583400 -507.35544 -507.35544 1.9298474 3.3758509 5.2247757 -2.8110844 -507.35544 0 1583500 -507.35546 -507.35546 -1.7689754 -2.4031354 -2.5268616 -0.37692927 -507.35546 0 1583600 -507.35546 -507.35546 -0.0059634296 1.0948519 0.058022522 -1.1707647 -507.35546 0 1583700 -507.35546 -507.35546 -0.17123806 -0.29912027 -0.064377693 -0.15021623 -507.35546 0 1583800 -507.35546 -507.35546 -7.4278725e-05 9.6011355e-05 -9.6351986e-05 -0.00022249554 -507.35546 0 1583900 -507.35546 -507.35546 -3.7322606e-06 -1.9571646e-05 7.8462143e-06 5.2864991e-07 -507.35546 0 1584000 -507.35546 -507.35546 -1.7064279e-08 -6.5042127e-08 3.7074577e-08 -2.3225287e-08 -507.35546 0 1584093 -507.35546 -507.35546 -1.2320258e-09 -2.4688878e-09 3.1945504e-10 -1.5466445e-09 -507.35546 0 Loop time of 1.31324 on 1 procs for 762 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 = -507.353857095 -507.355456678 -507.355456678 Force two-norm initial, final = 0.610277 5.83706e-12 Force max component initial, final = 0.43034 1.95132e-12 Final line search alpha, max atom move = 1 1.95132e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 82.07 Neigh | 0.057509 | 0.057509 | 0.057509 | 0.0 | 4.38 Comm | 0.04116 | 0.04116 | 0.04116 | 0.0 | 3.13 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.07 Other | | 0.1357 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584093 -507.4494 -507.4494 23.766217 594.44968 112.83875 -635.98978 -507.4494 0 1584100 -507.45112 -507.45112 -165.0462 -145.15502 -80.609667 -269.3739 -507.45112 0 1584200 -507.45185 -507.45185 3.4245708 1.4422692 -3.7053693 12.536812 -507.45185 0 1584300 -507.45186 -507.45186 -4.2869987 -5.195076 -1.8363237 -5.8295964 -507.45186 0 1584400 -507.45186 -507.45186 0.09313096 0.37864597 0.23224422 -0.33149731 -507.45186 0 1584500 -507.45186 -507.45186 0.0040423263 0.0033306563 0.0045526556 0.0042436669 -507.45186 0 1584521 -507.45186 -507.45186 -2.9748356e-05 0.00018739294 -0.00039173389 0.00011509588 -507.45186 0 Loop time of 0.695778 on 1 procs for 428 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 = -507.449397976 -507.451858829 -507.451858829 Force two-norm initial, final = 0.722361 9.56266e-07 Force max component initial, final = 0.502737 3.09617e-07 Final line search alpha, max atom move = 1 3.09617e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54194 | 0.54194 | 0.54194 | 0.0 | 77.89 Neigh | 0.032775 | 0.032775 | 0.032775 | 0.0 | 4.71 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 6.39 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.07593 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584521 -507.55739 -507.55739 -58.46764 561.1937 88.725318 -825.32194 -507.55739 0 1584600 -507.56099 -507.56099 11.011114 -18.064447 8.1427587 42.955029 -507.56099 0 1584700 -507.56109 -507.56109 -5.0273773 -5.503711 -11.229005 1.6505843 -507.56109 0 1584800 -507.56109 -507.56109 0.69446909 4.2352297 -2.5467239 0.3949015 -507.56109 0 1584900 -507.56109 -507.56109 2.1566617 1.432941 -0.73371883 5.7707631 -507.56109 0 1585000 -507.56109 -507.56109 0.070783994 0.1111253 0.050938571 0.050288114 -507.56109 0 1585100 -507.56109 -507.56109 -0.10917037 -0.091221851 -0.12019267 -0.11609658 -507.56109 0 1585200 -507.56109 -507.56109 -0.0053662006 -0.018712135 -0.0037820695 0.0063956029 -507.56109 0 1585300 -507.56109 -507.56109 1.241589e-07 7.255427e-06 1.4078679e-05 -2.0961629e-05 -507.56109 0 1585400 -507.56109 -507.56109 -1.3051337e-08 -1.6013832e-08 -1.4435546e-08 -8.7046346e-09 -507.56109 0 1585491 -507.56109 -507.56109 5.8924783e-09 6.0302746e-09 1.1330426e-09 1.0514118e-08 -507.56109 0 Loop time of 1.45316 on 1 procs for 970 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 = -507.557391259 -507.56109207 -507.56109207 Force two-norm initial, final = 0.827215 1.18699e-11 Force max component initial, final = 0.652265 8.31026e-12 Final line search alpha, max atom move = 1 8.31026e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 81.24 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 8.07 Comm | 0.049306 | 0.049306 | 0.049306 | 0.0 | 3.39 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.08 Other | | 0.1047 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585491 -507.67772 -507.67772 -148.283 476.59421 66.37393 -987.81715 -507.67772 0 1585500 -507.68085 -507.68085 -203.79547 151.25443 -374.72844 -387.91239 -507.68085 0 1585600 -507.68218 -507.68218 -0.3682797 5.1735114 -10.94316 4.6648097 -507.68218 0 1585700 -507.6822 -507.6822 -0.31779665 0.045871382 0.43013355 -1.4293949 -507.6822 0 1585800 -507.6822 -507.6822 0.10149941 0.34972941 0.19446783 -0.23969901 -507.6822 0 1585900 -507.6822 -507.6822 -8.0723638e-05 -0.027867205 -0.0019900266 0.029615061 -507.6822 0 1586000 -507.6822 -507.6822 6.7189545e-07 1.8215128e-06 3.976767e-06 -3.7825935e-06 -507.6822 0 1586100 -507.6822 -507.6822 2.205176e-07 3.7958359e-09 -1.7618665e-07 8.3394362e-07 -507.6822 0 1586200 -507.6822 -507.6822 2.0206283e-09 -1.1741242e-08 -9.1914005e-09 2.6994527e-08 -507.6822 0 1586300 -507.6822 -507.6822 -3.0114954e-09 6.9765438e-11 7.7626658e-09 -1.6866917e-08 -507.6822 0 1586309 -507.6822 -507.6822 -1.6772631e-09 -9.0843624e-09 -4.0270366e-09 8.0796098e-09 -507.6822 0 Loop time of 1.49722 on 1 procs for 818 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 = -507.677724602 -507.682198584 -507.682198584 Force two-norm initial, final = 0.907472 1.09285e-11 Force max component initial, final = 0.78046 7.17389e-12 Final line search alpha, max atom move = 1 7.17389e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3108 | 1.3108 | 1.3108 | 0.0 | 87.55 Neigh | 0.03459 | 0.03459 | 0.03459 | 0.0 | 2.31 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 1.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1238 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586309 -507.80404 -507.80404 -94.362963 492.99394 97.455544 -873.53837 -507.80404 0 1586400 -507.80704 -507.80704 4.0843926 -20.160174 -13.111058 45.52441 -507.80704 0 1586500 -507.8071 -507.8071 -1.3169439 -2.9503548 -8.1233337 7.1228567 -507.8071 0 1586600 -507.8071 -507.8071 -2.0120493 -2.5578107 -4.995972 1.5176347 -507.8071 0 1586700 -507.8071 -507.8071 -2.8604406 -2.1807609 -2.8446958 -3.555865 -507.8071 0 1586800 -507.8071 -507.8071 -0.045978508 -0.04199916 -0.031210129 -0.064726235 -507.8071 0 1586900 -507.8071 -507.8071 0.0022837213 0.002503038 0.0025656938 0.0017824321 -507.8071 0 1587000 -507.8071 -507.8071 -4.5787459e-05 -6.5576782e-05 -9.5594894e-05 2.3809298e-05 -507.8071 0 1587100 -507.8071 -507.8071 -1.2930761e-07 -7.5058943e-08 -2.6554532e-08 -2.8630935e-07 -507.8071 0 1587145 -507.8071 -507.8071 -1.4035594e-08 -3.710059e-09 -2.1075978e-08 -1.7320745e-08 -507.8071 0 Loop time of 1.4395 on 1 procs for 836 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 = -507.804038222 -507.807099061 -507.807099061 Force two-norm initial, final = 0.827602 2.37321e-11 Force max component initial, final = 0.68995 1.6644e-11 Final line search alpha, max atom move = 1 1.6644e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 73.00 Neigh | 0.19076 | 0.19076 | 0.19076 | 0.0 | 13.25 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 4.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.07 Other | | 0.1351 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 196 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 : 1587145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587145 -507.92266 -507.92266 -63.468725 444.97429 130.63537 -766.01583 -507.92266 0 1587200 -507.92477 -507.92477 13.244443 -69.972128 62.480164 47.225292 -507.92477 0 1587300 -507.92489 -507.92489 -31.680084 -45.838261 -41.915859 -7.2861312 -507.92489 0 1587400 -507.92491 -507.92491 -2.554279 -5.729872 -3.8323582 1.8993931 -507.92491 0 1587500 -507.92491 -507.92491 0.061692337 0.15000906 0.22376153 -0.18869359 -507.92491 0 1587600 -507.92491 -507.92491 -0.22605565 -0.42368458 -0.12900014 -0.12548225 -507.92491 0 1587700 -507.92491 -507.92491 -0.58025395 0.11391979 -1.1339609 -0.72072072 -507.92491 0 1587800 -507.92491 -507.92491 -0.068318904 -0.091872571 -0.12129549 0.0082113455 -507.92491 0 1587900 -507.92491 -507.92491 -0.018959923 -0.016692342 -0.020593743 -0.019593684 -507.92491 0 1588000 -507.92491 -507.92491 7.51379e-05 9.842189e-05 0.00010952388 1.7467929e-05 -507.92491 0 1588100 -507.92491 -507.92491 -3.1138249e-08 2.5457132e-08 2.2852084e-08 -1.4172396e-07 -507.92491 0 1588187 -507.92491 -507.92491 -3.604575e-09 -3.7206313e-09 -3.2636878e-09 -3.8294058e-09 -507.92491 0 Loop time of 1.46432 on 1 procs for 1042 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 = -507.922664947 -507.924911928 -507.924911928 Force two-norm initial, final = 0.733642 8.20283e-12 Force max component initial, final = 0.604907 3.02454e-12 Final line search alpha, max atom move = 1 3.02454e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 74.19 Neigh | 0.19267 | 0.19267 | 0.19267 | 0.0 | 13.16 Comm | 0.041973 | 0.041973 | 0.041973 | 0.0 | 2.87 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.08 Other | | 0.142 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 258 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 : 1588187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588187 -508.02794 -508.02794 -110.00956 299.26443 150.62945 -779.92258 -508.02794 0 1588200 -508.0297 -508.0297 70.900304 43.55712 111.1796 57.964193 -508.0297 0 1588300 -508.03022 -508.03022 -46.746026 -74.106439 -57.619471 -8.5121678 -508.03022 0 1588400 -508.03023 -508.03023 -2.7726671 -2.4982942 -3.2806818 -2.5390252 -508.03023 0 1588500 -508.03023 -508.03023 0.44610871 -0.83234718 -0.28162573 2.452299 -508.03023 0 1588600 -508.03023 -508.03023 0.0091869752 0.024869441 -0.031876437 0.034567921 -508.03023 0 1588700 -508.03023 -508.03023 -0.00039936552 -0.0003262439 -0.00051379276 -0.0003580599 -508.03023 0 1588800 -508.03023 -508.03023 -9.978885e-06 0.00023127856 -0.00041296258 0.00015174736 -508.03023 0 1588900 -508.03023 -508.03023 1.4173046e-07 6.231671e-08 2.5735473e-07 1.0551996e-07 -508.03023 0 1589000 -508.03023 -508.03023 -9.032608e-08 -5.1024825e-08 -1.6703891e-07 -5.2914501e-08 -508.03023 0 1589040 -508.03023 -508.03023 -4.8271501e-08 -3.8971151e-08 -6.281643e-08 -4.3026921e-08 -508.03023 0 Loop time of 1.28101 on 1 procs for 853 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 = -508.027941272 -508.030229849 -508.030229849 Force two-norm initial, final = 0.697571 7.01126e-11 Force max component initial, final = 0.615805 4.95898e-11 Final line search alpha, max atom move = 1 4.95898e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 80.69 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 7.87 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 2.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.1129 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 146 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 : 1589040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589040 -508.11899 -508.11899 -200.29778 62.137753 155.89534 -818.92643 -508.11899 0 1589100 -508.12131 -508.12131 -22.15898 -59.810541 -56.278998 49.6126 -508.12131 0 1589200 -508.12145 -508.12145 12.219134 5.9471608 -13.563917 44.274157 -508.12145 0 1589300 -508.12147 -508.12147 7.741344 6.9687666 6.3731531 9.8821123 -508.12147 0 1589400 -508.12147 -508.12147 -0.42557003 -0.40076329 -0.46239106 -0.41355573 -508.12147 0 1589500 -508.12147 -508.12147 0.25807047 -0.68033065 0.87810579 0.57643627 -508.12147 0 1589600 -508.12147 -508.12147 -0.28519561 0.040979447 -0.44666797 -0.44989831 -508.12147 0 1589700 -508.12147 -508.12147 0.24788583 -0.11553704 0.59423836 0.26495617 -508.12147 0 1589800 -508.12147 -508.12147 -0.044480855 -0.052914961 -0.051495259 -0.029032346 -508.12147 0 1589892 -508.12147 -508.12147 -0.00036663204 0.0083857545 0.0051897923 -0.014675443 -508.12147 0 Loop time of 1.46874 on 1 procs for 852 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 = -508.118985633 -508.12146765 -508.12146765 Force two-norm initial, final = 0.688669 1.40161e-05 Force max component initial, final = 0.6465 1.15867e-05 Final line search alpha, max atom move = 1 1.15867e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 69.83 Neigh | 0.24043 | 0.24043 | 0.24043 | 0.0 | 16.37 Comm | 0.0804 | 0.0804 | 0.0804 | 0.0 | 5.47 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1212 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 338 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589892 -508.19537 -508.19537 -279.5106 -217.02564 150.39664 -771.90281 -508.19537 0 1589900 -508.19707 -508.19707 -378.88004 -498.18948 -234.73857 -403.71206 -508.19707 0 1590000 -508.19751 -508.19751 0.58643282 0.12411102 -0.61855049 2.2537379 -508.19751 0 1590100 -508.19751 -508.19751 -0.26445056 -0.35249988 -0.19200432 -0.24884748 -508.19751 0 1590200 -508.19751 -508.19751 -0.17126823 -0.091872089 -0.15581342 -0.26611917 -508.19751 0 1590300 -508.19751 -508.19751 -0.11821702 -0.23978194 -0.023334836 -0.091534295 -508.19751 0 1590400 -508.19751 -508.19751 1.1484058e-05 -9.673969e-05 3.9152428e-05 9.2039435e-05 -508.19751 0 1590448 -508.19751 -508.19751 -3.1850174e-08 -1.2419115e-07 3.6473389e-08 -7.8327632e-09 -508.19751 0 Loop time of 0.720629 on 1 procs for 556 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.195365874 -508.197510704 -508.197510704 Force two-norm initial, final = 0.668862 3.33102e-10 Force max component initial, final = 0.60925 9.80032e-11 Final line search alpha, max atom move = 1 9.80032e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60166 | 0.60166 | 0.60166 | 0.0 | 83.49 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.64 Comm | 0.029991 | 0.029991 | 0.029991 | 0.0 | 4.16 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.06926 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590448 -508.25396 -508.25396 -271.37691 -440.34016 180.44687 -554.23744 -508.25396 0 1590500 -508.25499 -508.25499 -4.988286 -18.472413 -12.123872 15.631427 -508.25499 0 1590600 -508.25503 -508.25503 -0.55219871 7.4608126 -4.847741 -4.2696677 -508.25503 0 1590700 -508.25503 -508.25503 4.0398905 6.7192296 2.9302264 2.4702153 -508.25503 0 1590800 -508.25503 -508.25503 -2.5096885 -1.3410463 -3.5813716 -2.6066476 -508.25503 0 1590900 -508.25503 -508.25503 0.009312659 0.015436689 0.0077264807 0.0047748075 -508.25503 0 1591000 -508.25503 -508.25503 -0.00024988038 3.2890682e-05 -0.0034848786 0.0027023468 -508.25503 0 1591100 -508.25503 -508.25503 1.3411752e-05 4.9029284e-05 -7.8601379e-05 6.9807352e-05 -508.25503 0 1591200 -508.25503 -508.25503 2.8414591e-06 2.6290674e-06 2.4630857e-06 3.4322241e-06 -508.25503 0 1591300 -508.25503 -508.25503 -6.0528642e-09 -8.0832646e-09 -6.138443e-09 -3.9368851e-09 -508.25503 0 1591321 -508.25503 -508.25503 2.2901117e-09 6.8815455e-09 3.1983712e-10 -3.3104762e-10 -508.25503 0 Loop time of 1.16556 on 1 procs for 873 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 = -508.253964047 -508.255031449 -508.255031449 Force two-norm initial, final = 0.590338 8.38641e-12 Force max component initial, final = 0.437346 5.42996e-12 Final line search alpha, max atom move = 1 5.42996e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96943 | 0.96943 | 0.96943 | 0.0 | 83.17 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 3.63 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 3.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.1088 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591321 -508.28886 -508.28886 -156.21544 -551.25203 261.7239 -179.1182 -508.28886 0 1591400 -508.28905 -508.28905 -4.1739671 -2.110277 -4.0013155 -6.4103087 -508.28905 0 1591500 -508.28905 -508.28905 -0.28046352 1.5483128 -2.3738601 -0.015843283 -508.28905 0 1591600 -508.28905 -508.28905 0.43778159 0.43977457 -0.63938232 1.5129525 -508.28905 0 1591700 -508.28905 -508.28905 -0.0086459316 0.11134065 0.12698403 -0.26426248 -508.28905 0 1591800 -508.28905 -508.28905 -0.00092678962 -0.0018725476 0.020891634 -0.021799455 -508.28905 0 1591900 -508.28905 -508.28905 0.0096359446 0.0092464148 0.0083412063 0.011320213 -508.28905 0 1592000 -508.28905 -508.28905 -0.00045101951 2.406438e-05 -0.0019779525 0.00060082963 -508.28905 0 1592100 -508.28905 -508.28905 -5.4973458e-07 -5.2364641e-07 -5.2223062e-07 -6.033267e-07 -508.28905 0 1592200 -508.28905 -508.28905 1.2783091e-08 3.7587253e-08 -1.8203197e-08 1.8965216e-08 -508.28905 0 1592235 -508.28905 -508.28905 1.023715e-08 9.5010859e-09 8.8138688e-09 1.2396496e-08 -508.28905 0 Loop time of 1.13412 on 1 procs for 914 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.28885983 -508.289050846 -508.289050846 Force two-norm initial, final = 0.503609 1.45679e-11 Force max component initial, final = 0.434906 9.77956e-12 Final line search alpha, max atom move = 1 9.77956e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98558 | 0.98558 | 0.98558 | 0.0 | 86.90 Neigh | 0.0078671 | 0.0078671 | 0.0078671 | 0.0 | 0.69 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 2.28 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.08 Other | | 0.1137 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 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 : 1592235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592235 -508.2966 -508.2966 -19.018368 -559.40792 332.16999 170.18283 -508.2966 0 1592300 -508.29682 -508.29682 -5.5024965 -13.673733 4.5502218 -7.3839779 -508.29682 0 1592400 -508.29682 -508.29682 -2.4758228 -2.5569332 -3.4015805 -1.4689547 -508.29682 0 1592500 -508.29682 -508.29682 -0.0032605611 0.00038056154 -0.0060086258 -0.0041536191 -508.29682 0 1592600 -508.29682 -508.29682 4.3403464e-06 3.2366892e-06 5.5528105e-06 4.2315394e-06 -508.29682 0 1592700 -508.29682 -508.29682 -7.3193712e-08 5.9395101e-08 -3.8826189e-07 1.0928565e-07 -508.29682 0 1592743 -508.29682 -508.29682 -2.6923722e-09 3.6045844e-09 4.7852922e-09 -1.6466993e-08 -508.29682 0 Loop time of 0.986825 on 1 procs for 508 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.296601882 -508.296824139 -508.296824139 Force two-norm initial, final = 0.533167 1.68582e-11 Force max component initial, final = 0.441298 1.29893e-11 Final line search alpha, max atom move = 1 1.29893e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85992 | 0.85992 | 0.85992 | 0.0 | 87.14 Neigh | 0.0093954 | 0.0093954 | 0.0093954 | 0.0 | 0.95 Comm | 0.068298 | 0.068298 | 0.068298 | 0.0 | 6.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.04854 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592743 -508.27779 -508.27779 65.327022 -539.58606 365.68823 369.8789 -508.27779 0 1592800 -508.27828 -508.27828 -0.28019376 1.3870589 -1.425691 -0.80194921 -508.27828 0 1592900 -508.27829 -508.27829 -0.25661657 -0.18984112 0.89863227 -1.4786409 -508.27829 0 1593000 -508.27829 -508.27829 -0.00037431757 -0.0057639835 -0.0093877275 0.014028758 -508.27829 0 1593100 -508.27829 -508.27829 -0.00010242368 -0.00080671422 -0.001971398 0.0024708412 -508.27829 0 1593200 -508.27829 -508.27829 9.793786e-07 9.9694705e-07 9.3837151e-07 1.0028172e-06 -508.27829 0 1593263 -508.27829 -508.27829 -1.9064144e-08 -4.4587244e-08 -2.7871226e-09 -9.8180648e-09 -508.27829 0 Loop time of 0.795934 on 1 procs for 520 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.277787938 -508.278286519 -508.278286519 Force two-norm initial, final = 0.598329 3.64157e-11 Force max component initial, final = 0.425659 3.51844e-11 Final line search alpha, max atom move = 1 3.51844e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70886 | 0.70886 | 0.70886 | 0.0 | 89.06 Neigh | 0.0078173 | 0.0078173 | 0.0078173 | 0.0 | 0.98 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 1.92 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.06328 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1593263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593263 -508.34291 -508.34291 -164.55844 -73.742626 27.498798 -447.43149 -508.34291 0 1593300 -508.34335 -508.34335 -2.7828614 -0.3566975 -7.5818163 -0.41007034 -508.34335 0 1593400 -508.34337 -508.34337 -2.0793766 -1.3813125 -5.3305784 0.47376118 -508.34337 0 1593500 -508.34337 -508.34337 0.71290417 -0.87622064 1.0727844 1.9421488 -508.34337 0 1593600 -508.34338 -508.34338 0.60679714 0.73593197 0.76057941 0.32388005 -508.34338 0 1593700 -508.34338 -508.34338 0.067164237 0.17471424 -0.037678001 0.064456476 -508.34338 0 1593800 -508.34338 -508.34338 0.19090888 0.20572113 0.16624814 0.20075737 -508.34338 0 1593900 -508.34338 -508.34338 0.099326279 0.11427389 0.064920859 0.11878409 -508.34338 0 1594000 -508.34338 -508.34338 3.6955976e-05 0.00091726221 0.0005129328 -0.0013193271 -508.34338 0 1594100 -508.34338 -508.34338 -7.1638392e-08 2.0315299e-06 -1.9324918e-06 -3.1395328e-07 -508.34338 0 1594200 -508.34338 -508.34338 -5.7803771e-09 -1.4273387e-08 -4.1503759e-09 1.0826311e-09 -508.34338 0 1594289 -508.34338 -508.34338 1.8150809e-09 3.979308e-09 1.2446303e-09 2.2130428e-10 -508.34338 0 Loop time of 1.46558 on 1 procs for 1026 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 = -508.342913015 -508.343375125 -508.343375125 Force two-norm initial, final = 0.369573 3.64877e-12 Force max component initial, final = 0.352976 3.13897e-12 Final line search alpha, max atom move = 1 3.13897e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 87.92 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 1.87 Comm | 0.030248 | 0.030248 | 0.030248 | 0.0 | 2.06 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.07 Other | | 0.1182 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594289 -508.30105 -508.30105 125.33104 -503.78303 444.45206 435.3241 -508.30105 0 1594300 -508.30153 -508.30153 13.746819 40.84104 -18.96392 19.363337 -508.30153 0 1594400 -508.30161 -508.30161 0.41374542 -3.0664154 4.3579757 -0.050323987 -508.30161 0 1594500 -508.30162 -508.30162 0.043652957 0.0017173118 0.32408006 -0.1948385 -508.30162 0 1594600 -508.30162 -508.30162 0.062599408 -0.062716954 0.20781334 0.042701833 -508.30162 0 1594700 -508.30162 -508.30162 -0.057754022 -0.098195517 -0.058476209 -0.016590339 -508.30162 0 1594800 -508.30162 -508.30162 -3.6364966e-06 -5.3716386e-06 -3.4154847e-06 -2.1223665e-06 -508.30162 0 1594900 -508.30162 -508.30162 -2.999342e-08 -2.1303005e-07 -1.54847e-07 2.7789679e-07 -508.30162 0 1595000 -508.30162 -508.30162 8.317387e-09 6.2181411e-09 9.2903809e-09 9.443639e-09 -508.30162 0 1595028 -508.30162 -508.30162 -9.6602132e-09 -9.9917864e-09 -1.119663e-08 -7.7922231e-09 -508.30162 0 Loop time of 1.61169 on 1 procs for 739 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 = -508.301049297 -508.301615416 -508.301615416 Force two-norm initial, final = 0.63897 1.78599e-11 Force max component initial, final = 0.397395 8.83088e-12 Final line search alpha, max atom move = 1 8.83088e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3662 | 1.3662 | 1.3662 | 0.0 | 84.77 Neigh | 0.023251 | 0.023251 | 0.023251 | 0.0 | 1.44 Comm | 0.094419 | 0.094419 | 0.094419 | 0.0 | 5.86 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.1268 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 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 : 1595028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595028 -508.2345 -508.2345 127.67538 -487.93179 423.28897 447.66894 -508.2345 0 1595100 -508.23505 -508.23505 -1.1932731 -3.8035992 -9.1184833 9.3422631 -508.23505 0 1595200 -508.23505 -508.23505 -0.54411023 1.0761986 -1.4982423 -1.2102871 -508.23505 0 1595300 -508.23505 -508.23505 -0.0033287371 -0.0023995386 0.0021714931 -0.0097581658 -508.23505 0 1595400 -508.23505 -508.23505 -5.2839186e-07 -7.8716936e-06 -9.776351e-06 1.6062869e-05 -508.23505 0 1595500 -508.23505 -508.23505 5.1140252e-08 -7.7930635e-08 4.8074702e-07 -2.4939563e-07 -508.23505 0 1595599 -508.23505 -508.23505 -5.5113698e-09 -6.6667686e-09 -5.1396538e-09 -4.727687e-09 -508.23505 0 Loop time of 0.702188 on 1 procs for 571 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 = -508.234499987 -508.235052935 -508.235052935 Force two-norm initial, final = 0.62726 1.14188e-11 Force max component initial, final = 0.384917 5.26101e-12 Final line search alpha, max atom move = 1 5.26101e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61619 | 0.61619 | 0.61619 | 0.0 | 87.75 Neigh | 0.014681 | 0.014681 | 0.014681 | 0.0 | 2.09 Comm | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.50 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.05304 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595599 -508.1501 -508.1501 185.76941 -372.49917 387.25936 542.54805 -508.1501 0 1595600 -508.15019 -508.15019 -203.49029 -293.39024 -123.95465 -193.12598 -508.15019 0 1595700 -508.15094 -508.15094 3.1216925 4.7592767 6.524378 -1.9185771 -508.15094 0 1595800 -508.15094 -508.15094 0.73511068 0.75424348 1.8800966 -0.42900804 -508.15094 0 1595900 -508.15094 -508.15094 -0.042744022 -0.052949278 -0.058364003 -0.016918784 -508.15094 0 1596000 -508.15094 -508.15094 0.00036131471 0.00041099753 0.00041131167 0.00026163492 -508.15094 0 1596100 -508.15094 -508.15094 -1.0119883e-07 -8.9105984e-08 -8.7065054e-08 -1.2742545e-07 -508.15094 0 1596200 -508.15094 -508.15094 -2.9682646e-09 -1.3646328e-09 -6.2750303e-09 -1.2651309e-09 -508.15094 0 1596267 -508.15094 -508.15094 -1.2285769e-08 -2.2575483e-08 -1.293084e-08 -1.3509825e-09 -508.15094 0 Loop time of 0.955256 on 1 procs for 668 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.150101787 -508.150940837 -508.150940837 Force two-norm initial, final = 0.614701 2.16736e-11 Force max component initial, final = 0.428034 1.78163e-11 Final line search alpha, max atom move = 1 1.78163e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81138 | 0.81138 | 0.81138 | 0.0 | 84.94 Neigh | 0.047629 | 0.047629 | 0.047629 | 0.0 | 4.99 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.08 Other | | 0.06385 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596267 -508.06246 -508.06246 318.20555 -119.13488 341.68909 732.06244 -508.06246 0 1596300 -508.06407 -508.06407 25.749172 79.70634 -55.815435 53.356613 -508.06407 0 1596400 -508.06416 -508.06416 -0.63505576 -2.5540364 1.409002 -0.7601329 -508.06416 0 1596500 -508.06417 -508.06417 -0.52022687 -1.0210203 0.97893046 -1.5185907 -508.06417 0 1596600 -508.06417 -508.06417 0.011842959 0.020938996 0.023093298 -0.0085034183 -508.06417 0 1596629 -508.06417 -508.06417 0.00078696032 0.0014702342 0.0017953252 -0.00090467841 -508.06417 0 Loop time of 0.858113 on 1 procs for 362 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 = -508.062456092 -508.064165728 -508.064165728 Force two-norm initial, final = 0.668343 1.00111e-05 Force max component initial, final = 0.577617 2.05421e-06 Final line search alpha, max atom move = 1 2.05421e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77204 | 0.77204 | 0.77204 | 0.0 | 89.97 Neigh | 0.02394 | 0.02394 | 0.02394 | 0.0 | 2.79 Comm | 0.012952 | 0.012952 | 0.012952 | 0.0 | 1.51 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.05 Other | | 0.04867 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596629 -507.98763 -507.98763 333.34187 10.384848 275.70967 713.9311 -507.98763 0 1596700 -507.98932 -507.98932 -8.1258413 24.315659 -16.148472 -32.544711 -507.98932 0 1596800 -507.98935 -507.98935 -0.2541322 -0.54756941 -0.86984067 0.65501349 -507.98935 0 1596900 -507.98935 -507.98935 1.1040958 0.93355897 1.1473433 1.2313851 -507.98935 0 1597000 -507.98935 -507.98935 0.00046648136 0.074079874 -0.065517789 -0.0071626412 -507.98935 0 1597100 -507.98935 -507.98935 7.2151339e-05 0.0016410266 0.00059646191 -0.0020210345 -507.98935 0 1597200 -507.98935 -507.98935 -2.2040378e-05 -0.0001044744 -4.2926721e-05 8.1279984e-05 -507.98935 0 1597300 -507.98935 -507.98935 6.5793386e-06 1.1489379e-05 6.4764104e-06 1.7722261e-06 -507.98935 0 1597400 -507.98935 -507.98935 -1.9263538e-09 2.391844e-09 -3.9768465e-08 3.159756e-08 -507.98935 0 1597500 -507.98935 -507.98935 4.5144608e-09 -4.9495157e-11 7.921972e-09 5.6709057e-09 -507.98935 0 Loop time of 1.00721 on 1 procs for 871 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 = -507.987634066 -507.989347352 -507.989347352 Force two-norm initial, final = 0.629247 9.94381e-12 Force max component initial, final = 0.563438 6.2534e-12 Final line search alpha, max atom move = 1 6.2534e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86537 | 0.86537 | 0.86537 | 0.0 | 85.92 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.62 Comm | 0.028168 | 0.028168 | 0.028168 | 0.0 | 2.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08613 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597500 -507.93074 -507.93074 247.66851 18.95991 198.74214 525.30349 -507.93074 0 1597600 -507.93169 -507.93169 -1.2714551 -1.7555892 -1.1036394 -0.95513664 -507.93169 0 1597700 -507.93169 -507.93169 -0.40618246 -0.47295965 -0.094837413 -0.6507503 -507.93169 0 1597800 -507.93169 -507.93169 -0.0027835672 -0.0058879208 -0.0015093314 -0.00095344939 -507.93169 0 1597900 -507.93169 -507.93169 2.3225483e-08 -7.7275194e-06 -1.7957555e-05 2.575475e-05 -507.93169 0 1597937 -507.93169 -507.93169 8.821335e-08 8.7145506e-08 9.8443153e-08 7.905139e-08 -507.93169 0 Loop time of 0.728645 on 1 procs for 437 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 = -507.930743749 -507.931689176 -507.931689176 Force two-norm initial, final = 0.461696 4.23153e-10 Force max component initial, final = 0.414676 8.45524e-11 Final line search alpha, max atom move = 1 8.45524e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 86.47 Neigh | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.97 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 4.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.07 Other | | 0.04559 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597937 -507.89234 -507.89234 130.70536 -16.471858 110.88248 297.70545 -507.89234 0 1598000 -507.89264 -507.89264 2.210012 -2.7833129 10.963821 -1.5504723 -507.89264 0 1598100 -507.89264 -507.89264 0.037128723 0.32385203 1.0485248 -1.2609906 -507.89264 0 1598200 -507.89264 -507.89264 -0.083307458 -0.16571969 -0.076101373 -0.0081013075 -507.89264 0 1598300 -507.89264 -507.89264 -0.0066854846 -0.0316312 0.022504035 -0.010929288 -507.89264 0 1598400 -507.89264 -507.89264 8.1862894e-06 0.00012616054 -2.3460937e-05 -7.8140739e-05 -507.89264 0 1598500 -507.89264 -507.89264 9.3849918e-07 -6.3617309e-06 6.5597589e-06 2.6174695e-06 -507.89264 0 1598600 -507.89264 -507.89264 4.18894e-08 6.7144762e-08 -1.9881628e-08 7.8405065e-08 -507.89264 0 1598700 -507.89264 -507.89264 -1.6159538e-08 -2.0030535e-08 -3.5032472e-08 6.5843927e-09 -507.89264 0 1598708 -507.89264 -507.89264 1.6967666e-09 -1.4685241e-09 2.2724384e-09 4.2863854e-09 -507.89264 0 Loop time of 0.880854 on 1 procs for 771 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 = -507.892340486 -507.892644585 -507.892644585 Force two-norm initial, final = 0.260702 5.86802e-12 Force max component initial, final = 0.235056 3.38439e-12 Final line search alpha, max atom move = 1 3.38439e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76283 | 0.76283 | 0.76283 | 0.0 | 86.60 Neigh | 0.025129 | 0.025129 | 0.025129 | 0.0 | 2.85 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 2.70 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.06811 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598708 -507.87211 -507.87211 5.371813 -53.860589 8.2527644 61.723263 -507.87211 0 1598800 -507.87213 -507.87213 -0.22058946 -1.5361879 1.1065542 -0.23213465 -507.87213 0 1598900 -507.87213 -507.87213 0.038510158 0.10703481 0.021162425 -0.012666759 -507.87213 0 1599000 -507.87213 -507.87213 0.0015197854 -0.001596654 0.029135965 -0.022979955 -507.87213 0 1599100 -507.87213 -507.87213 6.4953529e-08 -2.0614883e-05 -1.2983126e-05 3.379287e-05 -507.87213 0 1599200 -507.87213 -507.87213 2.3590757e-08 4.3435951e-08 -2.9110066e-08 5.6446386e-08 -507.87213 0 1599300 -507.87213 -507.87213 -1.1456788e-09 -1.1115473e-09 -1.8900249e-09 -4.3546413e-10 -507.87213 0 1599318 -507.87213 -507.87213 -8.8083972e-10 -6.7513246e-10 -9.9340052e-10 -9.7398619e-10 -507.87213 0 Loop time of 1.1392 on 1 procs for 610 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 = -507.872112069 -507.872134674 -507.872134674 Force two-norm initial, final = 0.0674034 1.72854e-12 Force max component initial, final = 0.0487396 7.8444e-13 Final line search alpha, max atom move = 1 7.8444e-13 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 88.12 Neigh | 0.0067017 | 0.0067017 | 0.0067017 | 0.0 | 0.59 Comm | 0.033031 | 0.033031 | 0.033031 | 0.0 | 2.90 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.09488 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1599318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599318 -507.8707 -507.8707 -108.03042 -72.732966 -93.359569 -157.99873 -507.8707 0 1599400 -507.87087 -507.87087 0.24681929 5.7973754 -6.7167736 1.6598562 -507.87087 0 1599500 -507.87087 -507.87087 0.0090895817 0.19308401 -0.10875908 -0.057056185 -507.87087 0 1599600 -507.87087 -507.87087 -0.049021636 -0.06250219 -0.12187828 0.037315566 -507.87087 0 1599700 -507.87087 -507.87087 0.0077000084 0.0093084437 0.0079952663 0.0057963152 -507.87087 0 1599800 -507.87087 -507.87087 -4.4744717e-06 -0.00020017852 -0.00017651911 0.00036327421 -507.87087 0 1599900 -507.87087 -507.87087 -1.6311555e-08 -1.1834125e-08 -2.1327765e-08 -1.5772776e-08 -507.87087 0 1600000 -507.87087 -507.87087 1.6149874e-09 1.580007e-09 6.6884577e-09 -3.4235024e-09 -507.87087 0 1600053 -507.87087 -507.87087 2.3990704e-09 1.7347694e-09 3.4551046e-09 2.0073373e-09 -507.87087 0 Loop time of 0.891568 on 1 procs for 735 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 = -507.870700285 -507.870873068 -507.870873068 Force two-norm initial, final = 0.166222 4.21009e-12 Force max component initial, final = 0.124764 2.7281e-12 Final line search alpha, max atom move = 1 2.7281e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7705 | 0.7705 | 0.7705 | 0.0 | 86.42 Neigh | 0.012533 | 0.012533 | 0.012533 | 0.0 | 1.41 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 2.72 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.10 Other | | 0.08318 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600053 -507.88978 -507.88978 -199.14551 -72.911346 -179.43995 -345.08524 -507.88978 0 1600100 -507.89044 -507.89044 4.8984592 -28.413957 1.46929 41.640045 -507.89044 0 1600200 -507.89047 -507.89047 -1.5771042 -1.2349543 -1.268537 -2.2278212 -507.89047 0 1600300 -507.89047 -507.89047 -0.021190868 -0.024009169 -0.029000238 -0.010563195 -507.89047 0 1600400 -507.89047 -507.89047 -0.0031557646 -0.0024566833 -0.0044585697 -0.0025520408 -507.89047 0 1600500 -507.89047 -507.89047 -2.315585e-06 -2.4166224e-05 2.0673438e-05 -3.4539688e-06 -507.89047 0 1600594 -507.89047 -507.89047 8.9515541e-09 1.5819558e-08 1.3409595e-08 -2.374491e-09 -507.89047 0 Loop time of 0.735416 on 1 procs for 541 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 = -507.889778624 -507.890465973 -507.890465973 Force two-norm initial, final = 0.332033 2.35962e-11 Force max component initial, final = 0.272472 1.24889e-11 Final line search alpha, max atom move = 1 1.24889e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61091 | 0.61091 | 0.61091 | 0.0 | 83.07 Neigh | 0.021048 | 0.021048 | 0.021048 | 0.0 | 2.86 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.08428 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600594 -507.9297 -507.9297 -249.0359 -11.148459 -255.53988 -480.41936 -507.9297 0 1600600 -507.93064 -507.93064 58.903061 93.324554 81.742609 1.6420212 -507.93064 0 1600700 -507.93104 -507.93104 -0.5436235 -7.4602979 -0.37159846 6.2010259 -507.93104 0 1600800 -507.93104 -507.93104 -1.3981576 0.03814526 -3.1409049 -1.091713 -507.93104 0 1600900 -507.93104 -507.93104 -0.60178173 -0.75632296 -0.18874351 -0.86027872 -507.93104 0 1601000 -507.93104 -507.93104 0.015310031 0.023278851 0.0074054697 0.015245772 -507.93104 0 1601100 -507.93104 -507.93104 0.0014069916 0.0010652375 0.0012777463 0.001877991 -507.93104 0 1601200 -507.93104 -507.93104 -1.3777198e-07 -2.2466145e-08 -4.6580781e-08 -3.4426902e-07 -507.93104 0 1601300 -507.93104 -507.93104 5.7971961e-10 -2.2910518e-09 -7.5449205e-10 4.7847027e-09 -507.93104 0 1601330 -507.93104 -507.93104 -1.2044165e-11 -1.2427735e-09 4.7171223e-10 7.3492882e-10 -507.93104 0 Loop time of 1.22531 on 1 procs for 736 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929695448 -507.931040334 -507.931040334 Force two-norm initial, final = 0.457505 3.25024e-12 Force max component initial, final = 0.379258 9.80854e-13 Final line search alpha, max atom move = 1 9.80854e-13 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 87.99 Neigh | 0.035707 | 0.035707 | 0.035707 | 0.0 | 2.91 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 2.10 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Other | | 0.08471 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601330 -507.98766 -507.98766 -227.4208 139.40418 -326.98293 -494.68365 -507.98766 0 1601400 -507.98908 -507.98908 16.544414 14.914571 1.3300914 33.388579 -507.98908 0 1601500 -507.9891 -507.9891 6.0925884 5.9032191 8.1361918 4.2383544 -507.9891 0 1601600 -507.9891 -507.9891 -2.5532333 -2.3818341 -2.1004891 -3.1773766 -507.9891 0 1601700 -507.98911 -507.98911 -0.016508854 -0.47651819 0.12581252 0.30117911 -507.98911 0 1601800 -507.98911 -507.98911 0.013874642 0.016585952 0.0038131338 0.021224839 -507.98911 0 1601900 -507.98911 -507.98911 -6.5750811e-06 -6.851934e-05 0.00015925201 -0.00011045792 -507.98911 0 1602000 -507.98911 -507.98911 -4.277426e-08 -2.3564876e-07 -9.698511e-08 2.0431109e-07 -507.98911 0 1602100 -507.98911 -507.98911 -3.5248258e-09 -5.1092061e-09 -1.1497547e-09 -4.3155167e-09 -507.98911 0 1602135 -507.98911 -507.98911 -3.17338e-09 -1.4985528e-09 -3.5062784e-09 -4.5153088e-09 -507.98911 0 Loop time of 1.94324 on 1 procs for 805 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.987660143 -507.989105076 -507.989105076 Force two-norm initial, final = 0.509662 4.86784e-12 Force max component initial, final = 0.390424 3.5636e-12 Final line search alpha, max atom move = 1 3.5636e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7407 | 1.7407 | 1.7407 | 0.0 | 89.58 Neigh | 0.064695 | 0.064695 | 0.064695 | 0.0 | 3.33 Comm | 0.043423 | 0.043423 | 0.043423 | 0.0 | 2.23 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.09341 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602135 -508.05118 -508.05118 -57.045355 468.1424 -378.43393 -260.84454 -508.05118 0 1602200 -508.05175 -508.05175 -16.771831 -16.454107 -18.401904 -15.459481 -508.05175 0 1602300 -508.05176 -508.05176 2.744656 2.8407305 3.8024907 1.5907467 -508.05176 0 1602400 -508.05176 -508.05176 -0.67996061 0.49642163 -1.8362441 -0.70005934 -508.05176 0 1602500 -508.05176 -508.05176 -0.026032195 0.48281763 -2.19645 1.6355358 -508.05176 0 1602600 -508.05176 -508.05176 0.05383729 0.024647007 0.15121881 -0.014353947 -508.05176 0 1602700 -508.05176 -508.05176 -0.0002386669 -5.0488989e-05 -0.00032634769 -0.00033916401 -508.05176 0 1602800 -508.05176 -508.05176 2.4794282e-07 -1.0767747e-06 7.6683188e-07 1.0537713e-06 -508.05176 0 1602900 -508.05176 -508.05176 3.1870018e-09 2.8627052e-08 2.9968474e-08 -4.9034521e-08 -508.05176 0 1602953 -508.05176 -508.05176 -5.6803835e-09 -5.9072882e-09 -4.2286199e-09 -6.9052426e-09 -508.05176 0 Loop time of 1.42215 on 1 procs for 818 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 = -508.051179853 -508.051763423 -508.051763423 Force two-norm initial, final = 0.529379 1.02451e-11 Force max component initial, final = 0.369397 5.44896e-12 Final line search alpha, max atom move = 1 5.44896e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 80.96 Neigh | 0.11619 | 0.11619 | 0.11619 | 0.0 | 8.17 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 1.87 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.06 Other | | 0.127 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602953 -508.10436 -508.10436 21.817906 636.37947 -418.28213 -152.64362 -508.10436 0 1603000 -508.10469 -508.10469 18.082426 8.7935212 32.121971 13.331787 -508.10469 0 1603100 -508.10469 -508.10469 -0.4937941 -0.78605056 -1.5553543 0.86002255 -508.10469 0 1603200 -508.10469 -508.10469 -0.99306755 -1.3561531 -0.87865791 -0.7443916 -508.10469 0 1603300 -508.10469 -508.10469 -0.42058108 -0.1867912 -0.44649775 -0.62845429 -508.10469 0 1603400 -508.10469 -508.10469 0.0008273492 -5.8805158e-07 0.0014021662 0.0010804694 -508.10469 0 1603500 -508.10469 -508.10469 -3.0631217e-05 -3.7779529e-05 0.00012457746 -0.00017869158 -508.10469 0 1603600 -508.10469 -508.10469 4.4271897e-10 2.585199e-08 -6.9672318e-09 -1.7556601e-08 -508.10469 0 1603700 -508.10469 -508.10469 5.7562574e-09 7.9678078e-09 2.6567759e-08 -1.7266795e-08 -508.10469 0 1603761 -508.10469 -508.10469 -1.9904873e-10 1.4776941e-09 -2.5468315e-09 4.7199121e-10 -508.10469 0 Loop time of 1.11899 on 1 procs for 808 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 = -508.104363142 -508.104692107 -508.104692107 Force two-norm initial, final = 0.617178 2.88364e-12 Force max component initial, final = 0.502114 2.00994e-12 Final line search alpha, max atom move = 1 2.00994e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94988 | 0.94988 | 0.94988 | 0.0 | 84.89 Neigh | 0.030431 | 0.030431 | 0.030431 | 0.0 | 2.72 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 4.88 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.08311 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 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 : 1603761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603761 -508.14032 -508.14032 -5.1121301 638.13951 -442.26431 -211.21159 -508.14032 0 1603800 -508.1407 -508.1407 0.10640715 3.5031002 8.8673418 -12.051221 -508.1407 0 1603900 -508.14072 -508.14072 0.59789951 -2.0241466 6.4586693 -2.6408242 -508.14072 0 1604000 -508.14072 -508.14072 -0.035916085 -0.041708169 -0.027642911 -0.038397176 -508.14072 0 1604100 -508.14072 -508.14072 -0.0010224085 -0.00047634423 0.00055752769 -0.0031484089 -508.14072 0 1604200 -508.14072 -508.14072 -2.2218072e-06 -2.3475158e-06 -2.1510475e-06 -2.1668583e-06 -508.14072 0 1604300 -508.14072 -508.14072 1.5070122e-08 1.822759e-08 5.4446299e-09 2.1538146e-08 -508.14072 0 1604348 -508.14072 -508.14072 -2.2206602e-09 -2.0098916e-09 1.5253611e-10 -4.8046252e-09 -508.14072 0 Loop time of 1.06786 on 1 procs for 587 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 = -508.14032489 -508.140718317 -508.140718317 Force two-norm initial, final = 0.639131 5.13209e-12 Force max component initial, final = 0.503498 3.79117e-12 Final line search alpha, max atom move = 1 3.79117e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93676 | 0.93676 | 0.93676 | 0.0 | 87.72 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 3.35 Comm | 0.020413 | 0.020413 | 0.020413 | 0.0 | 1.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.07 Other | | 0.07407 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604348 -508.15699 -508.15699 -41.995844 586.76607 -444.58691 -268.16669 -508.15699 0 1604400 -508.15742 -508.15742 -11.611035 -14.299616 -21.776665 1.2431756 -508.15742 0 1604500 -508.15744 -508.15744 -5.2205217 -6.1960858 -4.7430609 -4.7224184 -508.15744 0 1604600 -508.15744 -508.15744 -3.2589981 -4.7059618 -3.8340496 -1.2369828 -508.15744 0 1604700 -508.15744 -508.15744 -2.4996681 -2.3934061 -3.5831342 -1.522464 -508.15744 0 1604800 -508.15744 -508.15744 -0.00726676 -0.0020959173 -0.01130698 -0.0083973824 -508.15744 0 1604900 -508.15744 -508.15744 -0.00015361983 -0.00025797282 -0.0070833036 0.0068804169 -508.15744 0 Loop time of 0.872857 on 1 procs for 552 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.156986966 -508.157440546 -508.157440546 Force two-norm initial, final = 0.622653 7.83528e-06 Force max component initial, final = 0.462946 5.58949e-06 Final line search alpha, max atom move = 1 5.58949e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72794 | 0.72794 | 0.72794 | 0.0 | 83.40 Neigh | 0.05252 | 0.05252 | 0.05252 | 0.0 | 6.02 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.69 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.08 Other | | 0.0681 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604900 -508.15337 -508.15337 -29.272106 539.42229 -424.01111 -203.22749 -508.15337 0 1605000 -508.15362 -508.15362 11.828628 12.601902 12.831253 10.052729 -508.15362 0 1605100 -508.15363 -508.15363 -3.3047454 -1.6458535 -2.6695175 -5.5988651 -508.15363 0 1605200 -508.15363 -508.15363 0.65955673 0.19814383 -0.093942836 1.8744692 -508.15363 0 1605300 -508.15363 -508.15363 -0.011147876 0.043534967 -0.026329584 -0.050649012 -508.15363 0 1605400 -508.15363 -508.15363 0.0028914165 0.0055471651 0.0051959093 -0.0020688251 -508.15363 0 1605500 -508.15363 -508.15363 4.0303163e-06 2.7437853e-06 4.8087512e-06 4.5384123e-06 -508.15363 0 1605600 -508.15363 -508.15363 -1.4764203e-10 -3.8112292e-09 -4.1731721e-08 4.5100024e-08 -508.15363 0 1605637 -508.15363 -508.15363 -1.0028187e-08 -2.6849595e-08 1.7557647e-08 -2.0792614e-08 -508.15363 0 Loop time of 1.61614 on 1 procs for 737 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.153367048 -508.153629502 -508.153629502 Force two-norm initial, final = 0.56649 3.12184e-11 Force max component initial, final = 0.425563 2.11752e-11 Final line search alpha, max atom move = 1 2.11752e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.382 | 1.382 | 1.382 | 0.0 | 85.51 Neigh | 0.067026 | 0.067026 | 0.067026 | 0.0 | 4.15 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 2.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1216 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605637 -508.12793 -508.12793 30.719566 471.94487 -377.34454 -2.4416339 -508.12793 0 1605700 -508.12805 -508.12805 -0.060205256 0.4898726 0.41966309 -1.0901515 -508.12805 0 1605800 -508.12805 -508.12805 -0.34090091 -0.38809785 -0.54725966 -0.087345215 -508.12805 0 1605900 -508.12805 -508.12805 -0.46083679 -0.44222364 -0.41030457 -0.52998215 -508.12805 0 1606000 -508.12805 -508.12805 0.0014911883 -0.016608905 0.016641613 0.0044408569 -508.12805 0 1606100 -508.12805 -508.12805 -2.3569614e-06 3.2118209e-06 2.1684913e-05 -3.1967618e-05 -508.12805 0 1606200 -508.12805 -508.12805 -1.6033225e-07 -2.146874e-07 9.0540329e-08 -3.5684968e-07 -508.12805 0 1606300 -508.12805 -508.12805 -1.0378494e-09 -1.097778e-09 -5.9395956e-11 -1.9563742e-09 -508.12805 0 1606321 -508.12805 -508.12805 1.2356078e-10 3.0171267e-09 4.6384823e-09 -7.2849267e-09 -508.12805 0 Loop time of 1.54856 on 1 procs for 684 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 = -508.127934127 -508.128049043 -508.128049043 Force two-norm initial, final = 0.477769 7.51854e-12 Force max component initial, final = 0.372309 5.74711e-12 Final line search alpha, max atom move = 1 5.74711e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 89.87 Neigh | 0.0030718 | 0.0030718 | 0.0030718 | 0.0 | 0.20 Comm | 0.036956 | 0.036956 | 0.036956 | 0.0 | 2.39 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.1158 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606321 -508.08064 -508.08064 111.71476 337.00316 -297.18179 295.32292 -508.08064 0 1606400 -508.08139 -508.08139 0.24257184 -9.3530286 -5.2346405 15.315385 -508.08139 0 1606500 -508.08139 -508.08139 -6.1500144 -4.1191619 -6.3752744 -7.9556069 -508.08139 0 1606600 -508.0814 -508.0814 -0.52140325 0.52369046 3.2480244 -5.3359246 -508.0814 0 1606700 -508.0814 -508.0814 -0.22064764 -0.25512816 -0.19407349 -0.21274129 -508.0814 0 1606771 -508.0814 -508.0814 -0.0002266122 0.088364698 -0.21520737 0.12616283 -508.0814 0 Loop time of 0.717469 on 1 procs for 450 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.080639239 -508.081396646 -508.081396646 Force two-norm initial, final = 0.439794 0.000214839 Force max component initial, final = 0.265862 0.000169826 Final line search alpha, max atom move = 1 0.000169826 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59388 | 0.59388 | 0.59388 | 0.0 | 82.77 Neigh | 0.028496 | 0.028496 | 0.028496 | 0.0 | 3.97 Comm | 0.041657 | 0.041657 | 0.041657 | 0.0 | 5.81 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.05291 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1606771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606771 -508.01546 -508.01546 180.56695 155.47162 -206.91129 593.14052 -508.01546 0 1606800 -508.01745 -508.01745 -5.9844874 -8.5302277 -18.534657 9.1114226 -508.01745 0 1606900 -508.01762 -508.01762 -1.9908421 1.8943798 -5.6695239 -2.1973821 -508.01762 0 1607000 -508.01762 -508.01762 0.34513055 0.84714414 0.51409076 -0.32584325 -508.01762 0 1607100 -508.01762 -508.01762 0.14022105 -0.16480072 0.065910051 0.51955383 -508.01762 0 1607200 -508.01762 -508.01762 0.0092231421 0.010147883 0.017655699 -0.00013415563 -508.01762 0 1607300 -508.01762 -508.01762 1.7303455e-05 0.00049721976 -0.00030468263 -0.00014062677 -508.01762 0 1607400 -508.01762 -508.01762 -1.1256523e-06 -8.3458064e-07 -5.71057e-07 -1.9713192e-06 -508.01762 0 1607500 -508.01762 -508.01762 8.3367016e-08 6.1744782e-08 7.5412557e-08 1.1294371e-07 -508.01762 0 1607600 -508.01762 -508.01762 -3.4585104e-09 1.4899845e-10 -4.0004448e-09 -6.5240849e-09 -508.01762 0 Loop time of 1.01237 on 1 procs for 829 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 = -508.015459932 -508.017617399 -508.017617399 Force two-norm initial, final = 0.545958 7.9697e-12 Force max component initial, final = 0.467994 5.14731e-12 Final line search alpha, max atom move = 1 5.14731e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87273 | 0.87273 | 0.87273 | 0.0 | 86.21 Neigh | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.72 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 2.48 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.08608 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607600 -507.93723 -507.93723 158.68657 -67.316261 -180.22924 723.60521 -507.93723 0 1607700 -507.93994 -507.93994 8.189754 -21.681288 -1.8250005 48.075551 -507.93994 0 1607800 -507.93995 -507.93995 -0.47370764 1.5570557 -1.9940082 -0.98417047 -507.93995 0 1607900 -507.93995 -507.93995 -0.16587992 1.8397966 -0.9192547 -1.4181816 -507.93995 0 1608000 -507.93995 -507.93995 0.32523173 0.037400543 0.45345187 0.48484277 -507.93995 0 1608100 -507.93995 -507.93995 0.0050976854 0.0053173022 -0.001960969 0.011936723 -507.93995 0 1608200 -507.93995 -507.93995 1.7189274e-05 -6.7030204e-05 5.2185501e-05 6.6412525e-05 -507.93995 0 1608300 -507.93995 -507.93995 7.9285196e-08 4.6489329e-08 -4.1257797e-07 6.0394423e-07 -507.93995 0 1608400 -507.93995 -507.93995 1.7238056e-08 5.7890998e-08 -1.1070627e-08 4.8937975e-09 -507.93995 0 1608422 -507.93995 -507.93995 1.1731077e-09 -1.0872881e-08 2.6936889e-09 1.1698515e-08 -507.93995 0 Loop time of 1.46882 on 1 procs for 822 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 = -507.937230884 -507.939953423 -507.939953423 Force two-norm initial, final = 0.630333 1.31164e-11 Force max component initial, final = 0.571069 9.23152e-12 Final line search alpha, max atom move = 1 9.23152e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 86.34 Neigh | 0.040073 | 0.040073 | 0.040073 | 0.0 | 2.73 Comm | 0.044828 | 0.044828 | 0.044828 | 0.0 | 3.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1146 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608422 -507.84588 -507.84588 98.86809 -271.25052 -176.51646 744.37124 -507.84588 0 1608500 -507.84841 -507.84841 -24.545217 -40.515751 -35.445288 2.325387 -507.84841 0 1608600 -507.84846 -507.84846 -0.73180413 -4.5060467 3.0256204 -0.71498614 -507.84846 0 1608700 -507.84846 -507.84846 -0.23585436 -0.26410179 -0.13826096 -0.30520032 -507.84846 0 1608800 -507.84846 -507.84846 -0.03987539 -0.042129941 -0.029084811 -0.048411417 -507.84846 0 1608900 -507.84846 -507.84846 -0.00082820922 -0.00082817533 -0.00070097865 -0.00095547368 -507.84846 0 1609000 -507.84846 -507.84846 -4.9132468e-05 -2.2202305e-05 -2.8984116e-05 -9.6210982e-05 -507.84846 0 1609100 -507.84846 -507.84846 -1.1203071e-08 -4.807921e-08 8.1000216e-09 6.3699756e-09 -507.84846 0 1609113 -507.84846 -507.84846 1.4370424e-08 -7.0067322e-08 1.443687e-07 -3.1190101e-08 -507.84846 0 Loop time of 1.35072 on 1 procs for 691 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.84588188 -507.848459247 -507.848459247 Force two-norm initial, final = 0.676184 1.43501e-10 Force max component initial, final = 0.587596 1.13984e-10 Final line search alpha, max atom move = 1 1.13984e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 79.21 Neigh | 0.085247 | 0.085247 | 0.085247 | 0.0 | 6.31 Comm | 0.035261 | 0.035261 | 0.035261 | 0.0 | 2.61 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.1594 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609113 -507.74149 -507.74149 80.62057 -388.42355 -145.88134 776.1666 -507.74149 0 1609200 -507.74418 -507.74418 -0.75357445 -8.4503915 2.9609659 3.2287022 -507.74418 0 1609300 -507.74418 -507.74418 0.66514061 -0.085599166 1.8710247 0.20999634 -507.74418 0 1609400 -507.74418 -507.74418 0.068443071 0.077873767 0.030364384 0.097091061 -507.74418 0 1609500 -507.74418 -507.74418 0.14983674 0.37389059 -0.14625077 0.2218704 -507.74418 0 1609600 -507.74418 -507.74418 1.3188402e-05 3.5791918e-06 -1.0473596e-05 4.6459611e-05 -507.74418 0 1609700 -507.74418 -507.74418 4.6121517e-08 1.4841296e-07 3.6746576e-07 -3.7751417e-07 -507.74418 0 1609800 -507.74418 -507.74418 -2.8768485e-07 -1.0900954e-07 -5.2337096e-07 -2.3067404e-07 -507.74418 0 1609900 -507.74418 -507.74418 1.1354852e-09 1.1888358e-08 -4.5453676e-10 -8.0273654e-09 -507.74418 0 1609926 -507.74418 -507.74418 -5.9688883e-10 -1.0429176e-08 1.2153935e-08 -3.5154255e-09 -507.74418 0 Loop time of 1.10467 on 1 procs for 813 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 = -507.741493933 -507.744182149 -507.744182149 Force two-norm initial, final = 0.728771 1.41016e-11 Force max component initial, final = 0.61281 9.59743e-12 Final line search alpha, max atom move = 1 9.59743e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96901 | 0.96901 | 0.96901 | 0.0 | 87.72 Neigh | 0.020244 | 0.020244 | 0.020244 | 0.0 | 1.83 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 3.70 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.07358 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609926 -507.62929 -507.62929 111.4892 -446.61425 -101.66539 882.74724 -507.62929 0 1610000 -507.63294 -507.63294 -33.30526 -47.253583 -12.901892 -39.760306 -507.63294 0 1610100 -507.63296 -507.63296 -1.8196083 -2.1574097 -1.9879711 -1.313444 -507.63296 0 1610200 -507.63296 -507.63296 -3.4968775 -1.6840465 -3.9435252 -4.8630608 -507.63296 0 1610300 -507.63296 -507.63296 -0.079947411 -0.19649958 0.0045633891 -0.047906041 -507.63296 0 1610400 -507.63296 -507.63296 0.00010114416 0.0016373466 0.0013760689 -0.002709983 -507.63296 0 1610500 -507.63296 -507.63296 0.00021770115 0.00028757871 0.0002833921 8.2132655e-05 -507.63296 0 1610600 -507.63296 -507.63296 2.2980409e-06 -4.176935e-06 1.4783613e-06 9.5926963e-06 -507.63296 0 1610700 -507.63296 -507.63296 -1.7948301e-08 -1.5390588e-07 -3.9576472e-07 4.958257e-07 -507.63296 0 1610800 -507.63296 -507.63296 4.3034746e-09 -1.756275e-09 2.5569384e-08 -1.0902686e-08 -507.63296 0 1610838 -507.63296 -507.63296 6.259954e-09 2.8103243e-09 7.5445082e-09 8.4250296e-09 -507.63296 0 Loop time of 1.08186 on 1 procs for 912 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 = -507.629292057 -507.632962957 -507.632962957 Force two-norm initial, final = 0.824265 9.33631e-12 Force max component initial, final = 0.697091 6.65232e-12 Final line search alpha, max atom move = 1 6.65232e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95709 | 0.95709 | 0.95709 | 0.0 | 88.47 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 1.96 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.07647 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610838 -507.52041 -507.52041 136.33068 -477.7511 -82.390144 969.13328 -507.52041 0 1610900 -507.52506 -507.52506 -5.7691986 -5.7011878 6.0175484 -17.623956 -507.52506 0 1611000 -507.52513 -507.52513 0.31311493 1.0533052 3.95572 -4.0696804 -507.52513 0 1611100 -507.52514 -507.52514 -0.90424594 -2.8845979 -0.011327054 0.18318712 -507.52514 0 1611200 -507.52514 -507.52514 0.0023253797 0.01180639 -0.015841723 0.011011473 -507.52514 0 1611300 -507.52514 -507.52514 1.9547433e-07 -4.0798124e-08 3.9750781e-07 2.297133e-07 -507.52514 0 1611400 -507.52514 -507.52514 1.124525e-08 -1.6032202e-08 1.7133968e-08 3.2633984e-08 -507.52514 0 1611500 -507.52514 -507.52514 4.4937764e-09 5.650176e-09 2.3850325e-09 5.4461205e-09 -507.52514 0 1611502 -507.52514 -507.52514 -1.2006692e-09 -2.6239044e-09 1.1174994e-09 -2.0956027e-09 -507.52514 0 Loop time of 1.46592 on 1 procs for 664 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 = -507.520413203 -507.525135128 -507.525135128 Force two-norm initial, final = 0.901332 3.17352e-12 Force max component initial, final = 0.765513 2.07369e-12 Final line search alpha, max atom move = 1 2.07369e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 83.85 Neigh | 0.022357 | 0.022357 | 0.022357 | 0.0 | 1.53 Comm | 0.068151 | 0.068151 | 0.068151 | 0.0 | 4.65 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.05 Other | | 0.1453 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611502 -507.42203 -507.42203 33.335455 -584.07717 -122.26808 806.35162 -507.42203 0 1611600 -507.42557 -507.42557 47.471054 74.373789 100.84002 -32.800648 -507.42557 0 1611700 -507.42562 -507.42562 1.4501154 2.7726573 0.95984254 0.61784636 -507.42562 0 1611800 -507.42562 -507.42562 -0.089482435 -0.11536241 -0.039966684 -0.11311822 -507.42562 0 1611900 -507.42562 -507.42562 0.04099123 0.042326856 0.0352387 0.045408135 -507.42562 0 1612000 -507.42562 -507.42562 3.5788192e-05 3.2774012e-05 4.058739e-05 3.4003175e-05 -507.42562 0 1612100 -507.42562 -507.42562 -9.931063e-09 -5.1113395e-08 -1.5486433e-08 3.6806639e-08 -507.42562 0 1612118 -507.42562 -507.42562 -3.5756189e-08 -6.4710809e-08 4.4914749e-09 -4.7049231e-08 -507.42562 0 Loop time of 1.05225 on 1 procs for 616 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 = -507.422025953 -507.425622174 -507.425622174 Force two-norm initial, final = 0.832072 6.8218e-11 Force max component initial, final = 0.637148 5.1155e-11 Final line search alpha, max atom move = 1 5.1155e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81146 | 0.81146 | 0.81146 | 0.0 | 77.12 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 12.36 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 3.73 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.07 Other | | 0.07066 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 138 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612118 -507.33255 -507.33255 -49.199807 -620.0116 -150.13304 622.54521 -507.33255 0 1612200 -507.33495 -507.33495 5.54469 6.8910401 4.5217979 5.2212321 -507.33495 0 1612300 -507.33496 -507.33496 -0.37100891 -0.87216933 1.1910767 -1.4319341 -507.33496 0 1612400 -507.33496 -507.33496 2.0121943 2.0099252 0.49292305 3.5337347 -507.33496 0 1612500 -507.33496 -507.33496 -0.24065405 0.62753454 -1.4615524 0.11205568 -507.33496 0 1612600 -507.33496 -507.33496 0.01310858 0.019507228 0.018638988 0.0011795236 -507.33496 0 1612700 -507.33496 -507.33496 3.8102852e-05 0.00055846603 0.00011242915 -0.00055658662 -507.33496 0 1612800 -507.33496 -507.33496 8.5804504e-06 7.1613396e-06 6.1722784e-06 1.2407733e-05 -507.33496 0 1612900 -507.33496 -507.33496 4.9488903e-09 1.4370495e-08 -4.2985916e-08 4.3462092e-08 -507.33496 0 1612990 -507.33496 -507.33496 -6.4157538e-09 -6.1063351e-09 -3.2238813e-09 -9.917045e-09 -507.33496 0 Loop time of 1.51073 on 1 procs for 872 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 = -507.332545974 -507.334958118 -507.334958118 Force two-norm initial, final = 0.735694 1.00149e-11 Force max component initial, final = 0.492036 7.83724e-12 Final line search alpha, max atom move = 1 7.83724e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 85.32 Neigh | 0.0372 | 0.0372 | 0.0372 | 0.0 | 2.46 Comm | 0.060644 | 0.060644 | 0.060644 | 0.0 | 4.01 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1228 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612990 -507.2536 -507.2536 -86.165357 -570.54653 -167.01155 479.06201 -507.2536 0 1613000 -507.25482 -507.25482 177.03192 52.138608 353.38951 125.56765 -507.25482 0 1613100 -507.25517 -507.25517 -19.964388 -26.035602 -23.885016 -9.9725476 -507.25517 0 1613200 -507.25517 -507.25517 -0.00011678414 -0.0029030299 -0.0053269307 0.0078796082 -507.25517 0 1613300 -507.25517 -507.25517 -1.7404493e-05 0.00072351309 -0.00015530436 -0.00062042221 -507.25517 0 1613400 -507.25517 -507.25517 6.0535161e-09 1.3185519e-07 1.4222214e-07 -2.5591679e-07 -507.25517 0 1613500 -507.25517 -507.25517 -1.6387252e-08 -3.0545168e-09 -4.8829261e-08 2.722023e-09 -507.25517 0 1613577 -507.25517 -507.25517 2.1039859e-09 2.0314331e-09 2.7174251e-09 1.5630996e-09 -507.25517 0 Loop time of 0.94456 on 1 procs for 587 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 = -507.253599978 -507.255167294 -507.255167294 Force two-norm initial, final = 0.627827 4.02624e-12 Force max component initial, final = 0.451017 2.14826e-12 Final line search alpha, max atom move = 1 2.14826e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78933 | 0.78933 | 0.78933 | 0.0 | 83.57 Neigh | 0.031301 | 0.031301 | 0.031301 | 0.0 | 3.31 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 3.50 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.09005 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613577 -507.18833 -507.18833 -81.330108 -444.04562 -172.11879 372.17409 -507.18833 0 1613600 -507.18921 -507.18921 63.222177 96.78902 57.701748 35.175763 -507.18921 0 1613700 -507.1893 -507.1893 5.2650164 13.387789 -1.0009271 3.4081874 -507.1893 0 1613800 -507.1893 -507.1893 0.31383315 0.2905094 0.14221793 0.50877211 -507.1893 0 1613900 -507.1893 -507.1893 -0.039033271 0.15047565 0.049513966 -0.31708943 -507.1893 0 1614000 -507.1893 -507.1893 -0.0048804274 -0.005562981 -0.0023607966 -0.0067175047 -507.1893 0 1614100 -507.1893 -507.1893 -3.3249967e-05 -0.00030359834 0.00019330472 1.0543716e-05 -507.1893 0 1614162 -507.1893 -507.1893 -7.9009388e-07 -3.692296e-06 -4.0556442e-05 4.1878456e-05 -507.1893 0 Loop time of 0.859119 on 1 procs for 585 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.188332122 -507.189300622 -507.189300622 Force two-norm initial, final = 0.496805 4.63435e-08 Force max component initial, final = 0.351063 3.31067e-08 Final line search alpha, max atom move = 1 3.31067e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66349 | 0.66349 | 0.66349 | 0.0 | 77.23 Neigh | 0.10699 | 0.10699 | 0.10699 | 0.0 | 12.45 Comm | 0.020888 | 0.020888 | 0.020888 | 0.0 | 2.43 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.08 Other | | 0.0669 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614162 -507.1397 -507.1397 -39.34181 -260.28867 -150.72924 292.99248 -507.1397 0 1614200 -507.14022 -507.14022 -32.378062 20.272406 -43.487172 -73.91942 -507.14022 0 1614300 -507.14025 -507.14025 -0.63418588 -0.55250725 -1.5777862 0.2277358 -507.14025 0 1614400 -507.14025 -507.14025 -0.20910652 -0.563938 -0.07279028 0.0094087099 -507.14025 0 1614500 -507.14025 -507.14025 -0.0069538375 -0.017527539 -0.0063870324 0.0030530587 -507.14025 0 1614600 -507.14025 -507.14025 -1.4660452e-05 -5.3605611e-05 -4.076903e-05 5.0393286e-05 -507.14025 0 1614700 -507.14025 -507.14025 -1.3475267e-07 -2.2917164e-07 1.0669939e-07 -2.8178575e-07 -507.14025 0 1614800 -507.14025 -507.14025 -4.0196599e-09 -9.7498033e-09 6.8841102e-10 -2.9975875e-09 -507.14025 0 1614900 -507.14025 -507.14025 -7.6932442e-10 -2.5011714e-09 -1.3351171e-09 1.5283153e-09 -507.14025 0 1614933 -507.14025 -507.14025 9.7783791e-10 1.4346437e-09 4.2017535e-10 1.0786947e-09 -507.14025 0 Loop time of 1.14942 on 1 procs for 771 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 = -507.139697783 -507.140254016 -507.140254016 Force two-norm initial, final = 0.347121 2.35394e-12 Force max component initial, final = 0.231664 1.13452e-12 Final line search alpha, max atom move = 1 1.13452e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 87.51 Neigh | 0.028733 | 0.028733 | 0.028733 | 0.0 | 2.50 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 2.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.08 Other | | 0.08783 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614933 -507.10943 -507.10943 5.8764127 -89.740817 -106.87748 214.24754 -507.10943 0 1615000 -507.10968 -507.10968 10.298891 15.012692 11.51329 4.3706901 -507.10968 0 1615100 -507.10968 -507.10968 -0.15494533 -0.2437547 0.080604871 -0.30168615 -507.10968 0 1615200 -507.10968 -507.10968 0.0021497862 0.0016374742 0.0014860641 0.0033258202 -507.10968 0 1615300 -507.10968 -507.10968 4.6279574e-07 -8.0691024e-05 0.00010714753 -2.5068122e-05 -507.10968 0 1615400 -507.10968 -507.10968 1.0718534e-07 2.0164578e-07 1.6323968e-07 -4.3329436e-08 -507.10968 0 1615498 -507.10968 -507.10968 4.4418758e-09 1.6440011e-09 6.799552e-09 4.8820744e-09 -507.10968 0 Loop time of 0.83825 on 1 procs for 565 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 = -507.109430569 -507.109683608 -507.109683608 Force two-norm initial, final = 0.212565 7.74716e-12 Force max component initial, final = 0.16942 5.3774e-12 Final line search alpha, max atom move = 1 5.3774e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69114 | 0.69114 | 0.69114 | 0.0 | 82.45 Neigh | 0.031072 | 0.031072 | 0.031072 | 0.0 | 3.71 Comm | 0.036896 | 0.036896 | 0.036896 | 0.0 | 4.40 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.07836 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615498 -507.09727 -507.09727 22.156243 3.1367445 -49.80736 113.13934 -507.09727 0 1615500 -507.09727 -507.09727 14.181816 20.008074 23.980216 -1.4428418 -507.09727 0 1615600 -507.09732 -507.09732 -6.9999259 -15.283498 -3.7092958 -2.0069838 -507.09732 0 1615700 -507.09732 -507.09732 -0.35644739 -0.65607186 -0.30132932 -0.111941 -507.09732 0 1615800 -507.09732 -507.09732 0.1668937 -0.25069296 0.38822173 0.36315233 -507.09732 0 1615900 -507.09732 -507.09732 0.00036369607 0.010651582 -0.017648854 0.0080883596 -507.09732 0 1616000 -507.09732 -507.09732 2.0507881e-07 1.8516545e-07 2.4843313e-07 1.8163785e-07 -507.09732 0 1616100 -507.09732 -507.09732 -4.4339923e-09 -1.1292437e-09 -4.1550702e-09 -8.017663e-09 -507.09732 0 1616104 -507.09732 -507.09732 7.9089241e-09 4.6020636e-09 1.5617075e-08 3.5076334e-09 -507.09732 0 Loop time of 1.1136 on 1 procs for 606 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.097266618 -507.097317505 -507.097317505 Force two-norm initial, final = 0.101295 1.5232e-11 Force max component initial, final = 0.0894753 1.23515e-11 Final line search alpha, max atom move = 1 1.23515e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96334 | 0.96334 | 0.96334 | 0.0 | 86.51 Neigh | 0.042037 | 0.042037 | 0.042037 | 0.0 | 3.77 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 1.72 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.08822 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616104 -507.10274 -507.10274 35.895161 92.517049 11.396151 3.7722829 -507.10274 0 1616200 -507.10276 -507.10276 -0.30249993 -0.44308549 -1.720284 1.2558697 -507.10276 0 1616300 -507.10276 -507.10276 -0.76529691 -1.951825 -0.45168112 0.10761538 -507.10276 0 1616400 -507.10276 -507.10276 -0.47254152 -0.48239871 -0.41279102 -0.52243484 -507.10276 0 1616500 -507.10276 -507.10276 -0.002607101 -0.008862251 0.0027715542 -0.0017306062 -507.10276 0 1616600 -507.10276 -507.10276 -0.00023696859 -0.00033213982 -6.3818511e-05 -0.00031494744 -507.10276 0 1616700 -507.10276 -507.10276 -3.3719203e-07 -4.1802296e-07 -2.1971772e-07 -3.7383541e-07 -507.10276 0 1616782 -507.10276 -507.10276 7.2260686e-09 7.2262119e-09 7.0044271e-09 7.4475668e-09 -507.10276 0 Loop time of 1.15729 on 1 procs for 678 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 = -507.102741289 -507.102756568 -507.102756568 Force two-norm initial, final = 0.0762978 1.36904e-11 Force max component initial, final = 0.0731706 5.89029e-12 Final line search alpha, max atom move = 1 5.89029e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 91.88 Neigh | 0.0039191 | 0.0039191 | 0.0039191 | 0.0 | 0.34 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 1.83 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.0681 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616782 -507.12752 -507.12752 36.069991 167.69543 66.451297 -125.93675 -507.12752 0 1616800 -507.12767 -507.12767 4.9092319 -5.1031036 11.427395 8.4034042 -507.12767 0 1616900 -507.12769 -507.12769 -0.061242811 -0.87897531 0.52720136 0.16804552 -507.12769 0 1617000 -507.12769 -507.12769 0.85541212 1.4828604 0.093217733 0.99015821 -507.12769 0 1617100 -507.12769 -507.12769 -0.030158461 0.25528404 -0.083493993 -0.26226543 -507.12769 0 1617200 -507.12769 -507.12769 0.00022378501 0.0002398791 0.00023349102 0.00019798491 -507.12769 0 1617300 -507.12769 -507.12769 2.4703565e-06 2.3358409e-06 2.1922202e-06 2.8830083e-06 -507.12769 0 1617400 -507.12769 -507.12769 -3.5092846e-08 7.36527e-08 -1.2310194e-07 -5.5829298e-08 -507.12769 0 1617500 -507.12769 -507.12769 -8.1602452e-10 -9.859346e-10 -1.4189068e-09 -4.3232136e-11 -507.12769 0 1617600 -507.12769 -507.12769 1.3652744e-09 6.9324379e-10 2.3355367e-09 1.0670426e-09 -507.12769 0 1617610 -507.12769 -507.12769 -2.4411043e-09 6.9368886e-10 -4.3610883e-09 -3.6559134e-09 -507.12769 0 Loop time of 1.4105 on 1 procs for 828 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 = -507.127517041 -507.127690548 -507.127690548 Force two-norm initial, final = 0.183533 4.81249e-12 Force max component initial, final = 0.13263 3.44904e-12 Final line search alpha, max atom move = 1 3.44904e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 86.89 Neigh | 0.012771 | 0.012771 | 0.012771 | 0.0 | 0.91 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 2.86 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.1308 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617610 -507.17313 -507.17313 51.12097 299.65986 106.52843 -252.82539 -507.17313 0 1617700 -507.17364 -507.17364 4.8601198 4.9162299 4.7038624 4.9602671 -507.17364 0 1617800 -507.17364 -507.17364 -0.24899106 -0.26803916 -0.24194737 -0.23698666 -507.17364 0 1617867 -507.17364 -507.17364 0.10798243 0.071330057 0.091220565 0.16139666 -507.17364 0 Loop time of 0.26503 on 1 procs for 257 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 = -507.173134844 -507.173644879 -507.173644879 Force two-norm initial, final = 0.335281 0.000172532 Force max component initial, final = 0.236987 0.000127646 Final line search alpha, max atom move = 1 0.000127646 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21572 | 0.21572 | 0.21572 | 0.0 | 81.40 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 7.61 Comm | 0.0081997 | 0.0081997 | 0.0081997 | 0.0 | 3.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.09 Other | | 0.02065 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617867 -507.23891 -507.23891 65.58825 448.38169 123.89761 -375.51455 -507.23891 0 1617900 -507.23985 -507.23985 39.808557 124.72961 -44.225442 38.921507 -507.23985 0 1618000 -507.2399 -507.2399 4.2961291 2.5534795 8.8565985 1.4783092 -507.2399 0 1618100 -507.23991 -507.23991 -0.23347471 -1.390564 -0.67169638 1.3618362 -507.23991 0 1618200 -507.23991 -507.23991 -0.11615368 0.54403787 -0.56009811 -0.33240078 -507.23991 0 1618300 -507.23991 -507.23991 0.0038094171 -0.015884568 0.051559754 -0.024246934 -507.23991 0 1618400 -507.23991 -507.23991 2.6593731e-05 2.8301883e-05 5.1084086e-05 3.9522228e-07 -507.23991 0 1618500 -507.23991 -507.23991 2.0680639e-07 2.042287e-07 -1.6106781e-06 2.0268686e-06 -507.23991 0 1618600 -507.23991 -507.23991 -1.32959e-08 -2.1648669e-08 -1.1925932e-08 -6.3130991e-09 -507.23991 0 1618607 -507.23991 -507.23991 3.9367198e-09 1.816966e-09 1.2254698e-08 -2.2615048e-09 -507.23991 0 Loop time of 1.17698 on 1 procs for 740 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 = -507.23890687 -507.239906492 -507.239906492 Force two-norm initial, final = 0.490726 1.00718e-11 Force max component initial, final = 0.354569 9.68991e-12 Final line search alpha, max atom move = 1 9.68991e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 85.36 Neigh | 0.05165 | 0.05165 | 0.05165 | 0.0 | 4.39 Comm | 0.038808 | 0.038808 | 0.038808 | 0.0 | 3.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.08094 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618607 -507.32241 -507.32241 55.651158 554.28644 118.85495 -506.18791 -507.32241 0 1618700 -507.32408 -507.32408 -3.2431409 -6.0125819 -1.7096568 -2.0071839 -507.32408 0 1618800 -507.32408 -507.32408 -1.6673841 0.05531612 -2.2647007 -2.7927677 -507.32408 0 1618900 -507.32408 -507.32408 -0.30298923 -1.0815504 0.15711243 0.015470281 -507.32408 0 1619000 -507.32408 -507.32408 -0.0071588897 0.0065010704 0.046785495 -0.074763235 -507.32408 0 1619100 -507.32408 -507.32408 0.071569311 0.039561055 0.09970782 0.075439059 -507.32408 0 1619200 -507.32408 -507.32408 7.2640093e-05 -0.00052337207 0.0020384444 -0.001297152 -507.32408 0 1619300 -507.32408 -507.32408 5.6545649e-06 0.00017967321 1.2473999e-05 -0.00017518351 -507.32408 0 1619400 -507.32408 -507.32408 -2.7271438e-08 -8.5617548e-08 -5.9023532e-08 6.2826767e-08 -507.32408 0 1619500 -507.32408 -507.32408 2.0113712e-09 -1.5814388e-08 4.4204188e-09 1.7428083e-08 -507.32408 0 1619600 -507.32408 -507.32408 -7.4701501e-09 -4.396802e-09 -9.6624834e-09 -8.351165e-09 -507.32408 0 1619689 -507.32408 -507.32408 3.7264768e-09 -4.2196989e-09 7.1263552e-09 8.2727743e-09 -507.32408 0 Loop time of 1.70875 on 1 procs for 1082 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.322413245 -507.324082737 -507.324082737 Force two-norm initial, final = 0.624017 9.4032e-12 Force max component initial, final = 0.438258 6.54157e-12 Final line search alpha, max atom move = 1 6.54157e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4986 | 1.4986 | 1.4986 | 0.0 | 87.70 Neigh | 0.031756 | 0.031756 | 0.031756 | 0.0 | 1.86 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 1.95 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.07 Other | | 0.1437 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619689 -507.42071 -507.42071 20.004008 602.39269 109.96871 -652.34937 -507.42071 0 1619700 -507.42282 -507.42282 8.6693275 -21.751235 46.512874 1.2463442 -507.42282 0 1619800 -507.42323 -507.42323 -34.889669 -36.189273 -14.512573 -53.967162 -507.42323 0 1619900 -507.42325 -507.42325 8.4765004 8.7255328 8.1949373 8.509031 -507.42325 0 1620000 -507.42326 -507.42326 -0.033110078 -0.88412555 -2.3085084 3.0933037 -507.42326 0 1620100 -507.42326 -507.42326 0.020797365 -0.28679011 0.44649868 -0.097316472 -507.42326 0 1620200 -507.42326 -507.42326 -0.19173105 -0.64779202 0.21919719 -0.14659832 -507.42326 0 1620300 -507.42326 -507.42326 0.08069456 -0.1882695 0.46987882 -0.039525634 -507.42326 0 1620400 -507.42326 -507.42326 -0.013898016 -0.0048702987 0.0025250654 -0.039348816 -507.42326 0 1620500 -507.42326 -507.42326 -1.8547702e-05 -4.0812327e-05 -1.7706114e-05 2.8753361e-06 -507.42326 0 1620600 -507.42326 -507.42326 7.4250305e-08 4.6942188e-07 -4.2947133e-07 1.8280037e-07 -507.42326 0 1620700 -507.42326 -507.42326 4.018787e-09 -1.109215e-08 1.0972003e-08 1.2176508e-08 -507.42326 0 1620702 -507.42326 -507.42326 1.8688787e-09 5.6656977e-09 9.6594598e-10 -1.0250076e-09 -507.42326 0 Loop time of 1.6183 on 1 procs for 1013 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.420705392 -507.423256206 -507.423256206 Force two-norm initial, final = 0.736489 7.1859e-12 Force max component initial, final = 0.515707 4.4772e-12 Final line search alpha, max atom move = 1 4.4772e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 83.21 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 7.87 Comm | 0.036289 | 0.036289 | 0.036289 | 0.0 | 2.24 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1067 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 212 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 : 1620702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620702 -507.53173 -507.53173 -54.879938 579.725 96.865459 -841.23028 -507.53173 0 1620800 -507.53552 -507.53552 -19.399611 -68.100668 11.789683 -1.8878483 -507.53552 0 1620900 -507.53554 -507.53554 0.044986047 0.60727184 0.2295828 -0.7018965 -507.53554 0 1621000 -507.53554 -507.53554 0.10155341 0.24407212 -0.32719534 0.38778344 -507.53554 0 1621100 -507.53554 -507.53554 0.0060897076 0.0064483837 0.006783073 0.0050376662 -507.53554 0 1621200 -507.53554 -507.53554 -6.6548493e-08 -7.6155137e-08 -8.6868677e-09 -1.1480348e-07 -507.53554 0 1621300 -507.53554 -507.53554 -7.4183751e-08 -6.9218132e-08 -9.3911879e-08 -5.9421241e-08 -507.53554 0 1621400 -507.53554 -507.53554 -1.5090649e-10 4.5048525e-09 1.4671189e-09 -6.4246909e-09 -507.53554 0 1621422 -507.53554 -507.53554 1.0459016e-09 7.3272099e-10 -5.0061567e-09 7.4111406e-09 -507.53554 0 Loop time of 0.899413 on 1 procs for 720 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.531725362 -507.535541262 -507.535541262 Force two-norm initial, final = 0.847053 7.51527e-12 Force max component initial, final = 0.664881 5.85808e-12 Final line search alpha, max atom move = 1 5.85808e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7691 | 0.7691 | 0.7691 | 0.0 | 85.51 Neigh | 0.031346 | 0.031346 | 0.031346 | 0.0 | 3.49 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 2.74 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07333 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621422 -507.65561 -507.65561 -171.57878 473.28182 66.086792 -1054.1049 -507.65561 0 1621500 -507.66073 -507.66073 -5.1827716 0.083622441 -15.426011 -0.20592664 -507.66073 0 1621600 -507.66079 -507.66079 0.51664922 8.7725241 -7.9627518 0.74017532 -507.66079 0 1621700 -507.66079 -507.66079 -0.012988281 -0.10081986 0.20834105 -0.14648603 -507.66079 0 1621800 -507.6608 -507.6608 -0.012199113 -0.011150331 -0.016150721 -0.0092962869 -507.6608 0 1621900 -507.6608 -507.6608 -0.00040944113 -0.00035832083 -0.00039939962 -0.00047060292 -507.6608 0 1622000 -507.6608 -507.6608 -2.4552106e-08 -4.5592658e-07 -2.3724601e-07 6.1951628e-07 -507.6608 0 1622075 -507.6608 -507.6608 2.2539585e-09 -6.2244951e-09 -3.1583884e-09 1.6144759e-08 -507.6608 0 Loop time of 0.97039 on 1 procs for 653 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 = -507.655608506 -507.660795018 -507.660795018 Force two-norm initial, final = 0.956926 2.20176e-11 Force max component initial, final = 0.832887 1.27577e-11 Final line search alpha, max atom move = 1 1.27577e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84279 | 0.84279 | 0.84279 | 0.0 | 86.85 Neigh | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.78 Comm | 0.022279 | 0.022279 | 0.022279 | 0.0 | 2.30 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.07744 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622075 -507.78951 -507.78951 -162.98281 448.30328 78.489273 -1015.741 -507.78951 0 1622100 -507.79324 -507.79324 -185.05214 -220.69376 -172.08504 -162.37763 -507.79324 0 1622200 -507.79364 -507.79364 0.88189936 -4.6489314 -7.7321443 15.026774 -507.79364 0 1622300 -507.79365 -507.79365 0.20136573 0.089581839 1.9802876 -1.4657722 -507.79365 0 1622400 -507.79365 -507.79365 0.19452148 0.49226639 0.21581045 -0.12451239 -507.79365 0 1622500 -507.79365 -507.79365 0.041988557 0.037284797 0.042381976 0.046298898 -507.79365 0 1622600 -507.79365 -507.79365 1.8841032e-05 1.988013e-05 1.6614771e-05 2.0028195e-05 -507.79365 0 1622700 -507.79365 -507.79365 -2.395837e-08 -3.7675896e-09 -3.8014506e-08 -3.0093014e-08 -507.79365 0 1622763 -507.79365 -507.79365 -6.8516268e-09 7.7944754e-09 -1.0305515e-08 -1.8043841e-08 -507.79365 0 Loop time of 1.30325 on 1 procs for 688 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 = -507.789508886 -507.793647265 -507.793647265 Force two-norm initial, final = 0.917531 1.87478e-11 Force max component initial, final = 0.802282 1.4254e-11 Final line search alpha, max atom move = 1 1.4254e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 81.83 Neigh | 0.061204 | 0.061204 | 0.061204 | 0.0 | 4.70 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 2.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1362 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622763 -507.91943 -507.91943 -108.48977 422.58289 125.76926 -873.82147 -507.91943 0 1622800 -507.922 -507.922 17.812178 -54.527757 86.630589 21.333702 -507.922 0 1622900 -507.92226 -507.92226 -0.45392791 1.3793015 -4.2266464 1.4855611 -507.92226 0 1623000 -507.92227 -507.92227 -1.2883073 -1.6815051 -1.7022849 -0.48113178 -507.92227 0 1623100 -507.92227 -507.92227 -0.87977052 -0.39467512 -1.1036957 -1.1409407 -507.92227 0 1623200 -507.92227 -507.92227 0.033311994 -0.021833511 0.069901837 0.051867656 -507.92227 0 1623300 -507.92227 -507.92227 0.00012046588 -5.3450929e-05 0.00014266724 0.00027218132 -507.92227 0 1623400 -507.92227 -507.92227 -1.1945334e-05 -1.5490675e-05 -9.5388127e-06 -1.0806514e-05 -507.92227 0 1623500 -507.92227 -507.92227 2.8569797e-08 -4.5599149e-10 -2.2911766e-08 1.0907715e-07 -507.92227 0 1623600 -507.92227 -507.92227 2.895182e-08 7.3944129e-08 -1.9751095e-08 3.2662425e-08 -507.92227 0 1623654 -507.92227 -507.92227 -9.7513918e-09 -1.6591364e-08 -5.041147e-09 -7.6216638e-09 -507.92227 0 Loop time of 1.68041 on 1 procs for 891 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 = -507.919427153 -507.922272736 -507.922272736 Force two-norm initial, final = 0.804231 1.62383e-11 Force max component initial, final = 0.690008 1.30966e-11 Final line search alpha, max atom move = 1 1.30966e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 84.86 Neigh | 0.074597 | 0.074597 | 0.074597 | 0.0 | 4.44 Comm | 0.047074 | 0.047074 | 0.047074 | 0.0 | 2.80 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1316 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623654 -508.03676 -508.03676 -140.67372 286.5823 154.51451 -863.11798 -508.03676 0 1623700 -508.03935 -508.03935 26.796727 -9.9790034 21.201299 69.167887 -508.03935 0 1623800 -508.03945 -508.03945 2.0648958 7.0543607 6.8925122 -7.7521856 -508.03945 0 1623900 -508.03946 -508.03946 -4.0619345 -3.8972177 -2.3787915 -5.9097944 -508.03946 0 1624000 -508.03946 -508.03946 -0.79094781 -1.0964986 -1.7942912 0.51794639 -508.03946 0 1624100 -508.03946 -508.03946 0.069132373 -0.27868401 -0.30045332 0.78653445 -508.03946 0 1624200 -508.03946 -508.03946 -0.0008122307 -0.0006331455 -0.0021668184 0.00036327174 -508.03946 0 1624300 -508.03946 -508.03946 -0.0002586309 0.00035296466 -0.00051278283 -0.00061607454 -508.03946 0 1624400 -508.03946 -508.03946 -1.0965088e-05 -9.9617263e-06 -1.2899462e-05 -1.0034076e-05 -508.03946 0 1624500 -508.03946 -508.03946 -2.8445698e-09 9.8222741e-09 -1.4150213e-08 -4.2057708e-09 -508.03946 0 1624600 -508.03946 -508.03946 4.1823085e-09 4.941161e-09 3.8204474e-09 3.785317e-09 -508.03946 0 1624608 -508.03946 -508.03946 -2.1944233e-09 3.5021605e-09 -5.4112234e-09 -4.6742069e-09 -508.03946 0 Loop time of 1.49644 on 1 procs for 954 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.036762929 -508.03945847 -508.03945847 Force two-norm initial, final = 0.75894 6.50671e-12 Force max component initial, final = 0.681443 4.27143e-12 Final line search alpha, max atom move = 1 4.27143e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 78.57 Neigh | 0.15151 | 0.15151 | 0.15151 | 0.0 | 10.12 Comm | 0.062086 | 0.062086 | 0.062086 | 0.0 | 4.15 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Other | | 0.1058 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 182 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 : 1624608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624608 -508.14009 -508.14009 -245.71017 28.602273 152.35433 -918.08712 -508.14009 0 1624700 -508.14299 -508.14299 10.323234 15.198802 -41.957621 57.728522 -508.14299 0 1624800 -508.14307 -508.14307 -4.7834073 1.9517916 -2.4902924 -13.811721 -508.14307 0 1624900 -508.14308 -508.14308 -1.8898777 -5.7412408 -2.7930496 2.8646573 -508.14308 0 1625000 -508.14308 -508.14308 -0.14247658 0.20304275 0.064757718 -0.69523021 -508.14308 0 1625100 -508.14308 -508.14308 -0.10201194 -0.078195007 -0.048971527 -0.1788693 -508.14308 0 1625200 -508.14308 -508.14308 -0.063239531 -0.10253905 -0.076160102 -0.011019436 -508.14308 0 1625300 -508.14308 -508.14308 -0.026236605 -0.023944676 -0.02121219 -0.033552949 -508.14308 0 1625400 -508.14308 -508.14308 -2.5341006e-06 -1.0292087e-05 0.00013197275 -0.00012928296 -508.14308 0 1625500 -508.14308 -508.14308 -4.1029854e-07 -4.8432369e-07 -3.5144607e-07 -3.9512586e-07 -508.14308 0 1625600 -508.14308 -508.14308 -1.3194805e-08 -1.6124803e-08 -8.9351957e-09 -1.4524417e-08 -508.14308 0 1625676 -508.14308 -508.14308 1.2716459e-08 6.7006784e-09 2.2077943e-08 9.3707563e-09 -508.14308 0 Loop time of 1.50184 on 1 procs for 1068 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.140086194 -508.143075941 -508.143075941 Force two-norm initial, final = 0.766976 1.97574e-11 Force max component initial, final = 0.724718 1.74229e-11 Final line search alpha, max atom move = 1 1.74229e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 79.46 Neigh | 0.15748 | 0.15748 | 0.15748 | 0.0 | 10.49 Comm | 0.051445 | 0.051445 | 0.051445 | 0.0 | 3.43 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.07 Other | | 0.09834 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 241 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 : 1625676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625676 -508.22928 -508.22928 -329.59703 -258.57416 159.20354 -889.42047 -508.22928 0 1625700 -508.23175 -508.23175 76.44834 -17.91916 129.63567 117.62851 -508.23175 0 1625800 -508.23196 -508.23196 14.442368 8.3362472 -0.17130061 35.162156 -508.23196 0 1625900 -508.23197 -508.23197 -0.8716885 -1.844559 -4.3153176 3.5448111 -508.23197 0 1626000 -508.23197 -508.23197 -0.61908563 -1.3202713 -3.1817597 2.6447741 -508.23197 0 1626100 -508.23197 -508.23197 0.79809636 0.74839963 0.91058073 0.73530873 -508.23197 0 1626200 -508.23197 -508.23197 0.43618992 0.25765056 0.50536813 0.54555106 -508.23197 0 1626300 -508.23197 -508.23197 0.12734183 0.42047931 -0.027381445 -0.011072391 -508.23197 0 1626400 -508.23197 -508.23197 0.14742765 0.14018439 0.15012458 0.15197399 -508.23197 0 1626500 -508.23197 -508.23197 -0.040381678 -0.061318735 -0.045696217 -0.014130082 -508.23197 0 1626600 -508.23197 -508.23197 -0.073753005 -0.057141282 0.0039585606 -0.16807629 -508.23197 0 1626700 -508.23197 -508.23197 -0.036273905 -0.090795422 -0.060042974 0.042016681 -508.23197 0 1626800 -508.23197 -508.23197 -0.004590526 -0.0022503699 -0.0067061079 -0.0048151 -508.23197 0 1626900 -508.23197 -508.23197 -5.5872086e-06 -7.5256456e-06 1.0978928e-05 -2.0214908e-05 -508.23197 0 1627000 -508.23197 -508.23197 -9.424848e-09 -3.1074385e-08 -3.3495545e-08 3.6295386e-08 -508.23197 0 1627083 -508.23197 -508.23197 -8.7135156e-09 -5.0184883e-09 -1.6455957e-08 -4.6661019e-09 -508.23197 0 Loop time of 2.42979 on 1 procs for 1407 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 = -508.229280101 -508.231974072 -508.231974072 Force two-norm initial, final = 0.7699 1.41639e-11 Force max component initial, final = 0.701927 1.29823e-11 Final line search alpha, max atom move = 1 1.29823e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0091 | 2.0091 | 2.0091 | 0.0 | 82.69 Neigh | 0.1551 | 0.1551 | 0.1551 | 0.0 | 6.38 Comm | 0.09394 | 0.09394 | 0.09394 | 0.0 | 3.87 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.06 Other | | 0.1698 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 166 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 : 1627083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627083 -508.29991 -508.29991 -279.61568 -459.88549 244.21685 -623.17841 -508.29991 0 1627100 -508.30101 -508.30101 9.737892 26.654826 12.790038 -10.231188 -508.30101 0 1627200 -508.30115 -508.30115 -2.6108062 6.4065269 -10.831783 -3.4071626 -508.30115 0 1627300 -508.30116 -508.30116 -1.5212638 3.5037383 -2.7671445 -5.3003851 -508.30116 0 1627400 -508.30116 -508.30116 1.2352505 -0.89188277 1.7275314 2.8701028 -508.30116 0 1627500 -508.30116 -508.30116 0.15170078 0.065188799 0.32599974 0.063913801 -508.30116 0 1627600 -508.30116 -508.30116 0.0032050475 -0.0048421005 -0.0062085621 0.020665805 -508.30116 0 1627700 -508.30116 -508.30116 0.010956591 0.020475228 -0.0022292502 0.014623795 -508.30116 0 1627800 -508.30116 -508.30116 1.0768177e-06 2.8703708e-05 6.3560255e-06 -3.182928e-05 -508.30116 0 1627900 -508.30116 -508.30116 5.7343586e-08 1.1063237e-07 7.5511623e-08 -1.4113234e-08 -508.30116 0 1628000 -508.30116 -508.30116 -8.7246361e-10 -1.739217e-09 -7.2661643e-09 6.3879904e-09 -508.30116 0 1628008 -508.30116 -508.30116 5.4858525e-09 -2.7896069e-09 7.77713e-09 1.1470034e-08 -508.30116 0 Loop time of 1.57087 on 1 procs for 925 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 = -508.299914679 -508.301157737 -508.301157737 Force two-norm initial, final = 0.655886 1.1343e-11 Force max component initial, final = 0.491683 9.04981e-12 Final line search alpha, max atom move = 1 9.04981e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3373 | 1.3373 | 1.3373 | 0.0 | 85.13 Neigh | 0.040236 | 0.040236 | 0.040236 | 0.0 | 2.56 Comm | 0.043992 | 0.043992 | 0.043992 | 0.0 | 2.80 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1481 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628008 -508.34382 -508.34382 -143.29572 -555.91831 347.53099 -221.49984 -508.34382 0 1628100 -508.34406 -508.34406 -1.7174241 -2.8974997 0.98142544 -3.2361981 -508.34406 0 1628200 -508.34406 -508.34406 -4.4425846 -2.1599636 -6.538638 -4.6291521 -508.34406 0 1628300 -508.34406 -508.34406 -0.0048300256 -0.85427916 1.2389828 -0.39919375 -508.34406 0 1628400 -508.34406 -508.34406 0.25578401 0.375289 0.17671513 0.21534792 -508.34406 0 1628500 -508.34406 -508.34406 -0.0079429934 -0.015633319 -0.0058249627 -0.0023706982 -508.34406 0 1628600 -508.34406 -508.34406 -0.014197583 -0.023104138 -0.0091565671 -0.010332044 -508.34406 0 1628700 -508.34406 -508.34406 -0.00022236186 -0.00024351455 -0.00022178705 -0.00020178397 -508.34406 0 1628781 -508.34406 -508.34406 1.5258914e-08 5.9058704e-08 -2.6332763e-08 1.30508e-08 -508.34406 0 Loop time of 1.6202 on 1 procs for 773 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.343824946 -508.344060657 -508.344060657 Force two-norm initial, final = 0.548053 4.2841e-10 Force max component initial, final = 0.438533 1.04902e-10 Final line search alpha, max atom move = 1 1.04902e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 89.97 Neigh | 0.0097914 | 0.0097914 | 0.0097914 | 0.0 | 0.60 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 2.18 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1164 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1628781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628781 -508.35762 -508.35762 1.2107409 -552.32577 414.47032 141.48768 -508.35762 0 1628800 -508.35782 -508.35782 -24.462135 -21.880983 -18.562094 -32.943327 -508.35782 0 1628900 -508.35783 -508.35783 0.10496296 1.3024648 -0.26316021 -0.7244157 -508.35783 0 1629000 -508.35783 -508.35783 -0.022478625 0.059567623 -0.0048010545 -0.12220244 -508.35783 0 1629100 -508.35783 -508.35783 0.0029795134 0.0050392668 0.0015905422 0.0023087312 -508.35783 0 1629200 -508.35783 -508.35783 1.8220528e-05 1.9730573e-05 1.228817e-05 2.2642841e-05 -508.35783 0 1629300 -508.35783 -508.35783 9.0066259e-08 1.0918431e-07 1.1891613e-07 4.2098338e-08 -508.35783 0 1629389 -508.35783 -508.35783 -4.4600669e-11 3.1194073e-09 5.2282597e-09 -8.4814689e-09 -508.35783 0 Loop time of 0.841219 on 1 procs for 608 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 = -508.357616286 -508.35782563 -508.35782563 Force two-norm initial, final = 0.558173 8.9337e-12 Force max component initial, final = 0.435662 6.68965e-12 Final line search alpha, max atom move = 1 6.68965e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6996 | 0.6996 | 0.6996 | 0.0 | 83.16 Neigh | 0.039603 | 0.039603 | 0.039603 | 0.0 | 4.71 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.09 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.07 Other | | 0.08374 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 1629389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629389 -508.34248 -508.34248 97.758975 -516.11322 443.93029 365.45986 -508.34248 0 1629400 -508.34291 -508.34291 18.679023 11.972312 31.71292 12.351839 -508.34291 0 1629500 -508.34297 -508.34297 2.3785446 8.0633206 3.6464181 -4.5741051 -508.34297 0 1629600 -508.34297 -508.34297 0.5287968 3.8120647 -0.11164898 -2.1140254 -508.34297 0 1629700 -508.34297 -508.34297 0.93526247 2.5164458 0.89935097 -0.61000931 -508.34297 0 1629800 -508.34297 -508.34297 0.23302828 0.43608928 0.31282661 -0.049831053 -508.34297 0 1629900 -508.34297 -508.34297 0.00098922885 0.0046662585 -0.00088946543 -0.0008091065 -508.34297 0 1630000 -508.34297 -508.34297 -2.4810862e-05 -1.8709635e-05 -3.149465e-05 -2.4228303e-05 -508.34297 0 1630100 -508.34297 -508.34297 -1.1206225e-07 -1.5842208e-07 -1.4706341e-07 -3.0701282e-08 -508.34297 0 1630200 -508.34297 -508.34297 -1.4308792e-08 -3.9641675e-08 3.5826557e-08 -3.9111256e-08 -508.34297 0 1630251 -508.34297 -508.34297 1.4597675e-08 7.5938409e-09 2.5498599e-08 1.0700584e-08 -508.34297 0 Loop time of 1.40489 on 1 procs for 862 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.342481798 -508.342974112 -508.342974112 Force two-norm initial, final = 0.616169 2.30623e-11 Force max component initial, final = 0.407099 2.01095e-11 Final line search alpha, max atom move = 1 2.01095e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 82.28 Neigh | 0.080739 | 0.080739 | 0.080739 | 0.0 | 5.75 Comm | 0.043112 | 0.043112 | 0.043112 | 0.0 | 3.07 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.124 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 78 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 : 1630251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630251 -508.4001 -508.4001 -159.54494 -69.425706 -4.4255588 -404.78356 -508.4001 0 1630300 -508.40045 -508.40045 -7.8334265 -6.6972771 12.170373 -28.973376 -508.40045 0 1630400 -508.40046 -508.40046 0.60671584 0.61217475 -0.04046114 1.2484339 -508.40046 0 1630500 -508.40046 -508.40046 0.37214091 -0.091812013 0.64322515 0.56500961 -508.40046 0 1630600 -508.40046 -508.40046 0.23527326 0.55512416 0.14901617 0.0016794572 -508.40046 0 1630700 -508.40046 -508.40046 -0.011468634 -0.022951328 -0.0069653323 -0.0044892406 -508.40046 0 1630800 -508.40046 -508.40046 -7.650032e-06 1.731163e-05 -1.0512525e-05 -2.9749201e-05 -508.40046 0 1630900 -508.40046 -508.40046 -7.1321725e-08 -1.1538188e-07 5.9706132e-08 -1.5828943e-07 -508.40046 0 1631000 -508.40046 -508.40046 6.5141405e-11 3.095369e-09 -1.8820471e-09 -1.0178976e-09 -508.40046 0 1631038 -508.40046 -508.40046 -1.141049e-08 -8.9934281e-09 -1.331281e-08 -1.1925231e-08 -508.40046 0 Loop time of 1.32671 on 1 procs for 787 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 = -508.400095495 -508.400457806 -508.400457806 Force two-norm initial, final = 0.333278 1.70958e-11 Force max component initial, final = 0.319302 1.05002e-11 Final line search alpha, max atom move = 1 1.05002e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 80.22 Neigh | 0.064482 | 0.064482 | 0.064482 | 0.0 | 4.86 Comm | 0.052857 | 0.052857 | 0.052857 | 0.0 | 3.98 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1441 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631038 -508.35952 -508.35952 145.12906 -476.81831 497.63022 414.57526 -508.35952 0 1631100 -508.36003 -508.36003 -2.918118 2.4550096 -3.6077614 -7.6016021 -508.36003 0 1631200 -508.36004 -508.36004 0.19884895 0.021854738 1.3765444 -0.80185229 -508.36004 0 1631300 -508.36004 -508.36004 -0.92496553 -0.63870939 -2.0830876 -0.05309957 -508.36004 0 1631400 -508.36004 -508.36004 0.060366838 -0.30544109 0.23970113 0.24684047 -508.36004 0 1631500 -508.36004 -508.36004 -0.0027195987 0.021343092 -0.022926876 -0.006575012 -508.36004 0 1631600 -508.36004 -508.36004 -8.4807534e-06 6.1858582e-05 9.1270646e-05 -0.00017857149 -508.36004 0 1631700 -508.36004 -508.36004 -5.0913967e-09 -1.940489e-09 4.6661977e-09 -1.7999899e-08 -508.36004 0 1631748 -508.36004 -508.36004 4.0883408e-09 1.1525312e-08 2.5503935e-09 -1.8106831e-09 -508.36004 0 Loop time of 1.24448 on 1 procs for 710 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 = -508.359524512 -508.360038301 -508.360038301 Force two-norm initial, final = 0.640693 3.49862e-11 Force max component initial, final = 0.392507 9.0938e-12 Final line search alpha, max atom move = 1 9.0938e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 82.97 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 1.35 Comm | 0.078596 | 0.078596 | 0.078596 | 0.0 | 6.32 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.1156 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631748 -508.29348 -508.29348 150.8348 -461.52274 481.56313 432.464 -508.29348 0 1631800 -508.29397 -508.29397 -19.588902 -22.603942 -15.450243 -20.71252 -508.29397 0 1631900 -508.29398 -508.29398 4.360521 6.8335595 3.3500469 2.8979565 -508.29398 0 1632000 -508.29398 -508.29398 -0.064759561 -0.96551837 0.093425039 0.67781465 -508.29398 0 1632100 -508.29398 -508.29398 0.026608893 -0.5821742 0.47627459 0.18572629 -508.29398 0 1632200 -508.29398 -508.29398 -0.0016234575 -0.0016546495 -0.0017652057 -0.0014505173 -508.29398 0 1632300 -508.29398 -508.29398 -4.9405097e-07 -8.6067722e-07 -6.0936601e-07 -1.210967e-08 -508.29398 0 1632400 -508.29398 -508.29398 2.3765913e-09 -4.4126351e-10 8.6188955e-09 -1.0478582e-09 -508.29398 0 1632433 -508.29398 -508.29398 -3.979064e-10 1.3947445e-08 2.4290394e-10 -1.5384068e-08 -508.29398 0 Loop time of 0.916318 on 1 procs for 685 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 = -508.293482441 -508.29398249 -508.29398249 Force two-norm initial, final = 0.632973 1.70537e-11 Force max component initial, final = 0.379864 1.21347e-11 Final line search alpha, max atom move = 1 1.21347e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77346 | 0.77346 | 0.77346 | 0.0 | 84.41 Neigh | 0.031449 | 0.031449 | 0.031449 | 0.0 | 3.43 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 2.39 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.08 Other | | 0.08859 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632433 -508.20862 -508.20862 197.14776 -364.33346 445.11367 510.66307 -508.20862 0 1632500 -508.20932 -508.20932 1.1067323 -9.4707204 8.0230027 4.7679146 -508.20932 0 1632600 -508.20933 -508.20933 -2.2305328 -3.2009497 -0.36347954 -3.1271692 -508.20933 0 1632700 -508.20933 -508.20933 -0.27400317 -0.35750242 0.030491888 -0.49499896 -508.20933 0 1632800 -508.20933 -508.20933 0.00053595133 -0.0057098002 -0.0042163105 0.011533965 -508.20933 0 1632900 -508.20933 -508.20933 0.00033234107 0.00030490148 0.00037718911 0.00031493261 -508.20933 0 1633000 -508.20933 -508.20933 -2.2918997e-09 3.0075689e-08 -4.7123357e-08 1.0171968e-08 -508.20933 0 1633021 -508.20933 -508.20933 9.5717733e-09 1.4385068e-09 8.8136309e-09 1.8463182e-08 -508.20933 0 Loop time of 1.10702 on 1 procs for 588 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.208618404 -508.209325492 -508.209325492 Force two-norm initial, final = 0.616213 2.01557e-11 Force max component initial, final = 0.402853 1.45649e-11 Final line search alpha, max atom move = 1 1.45649e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88056 | 0.88056 | 0.88056 | 0.0 | 79.54 Neigh | 0.017102 | 0.017102 | 0.017102 | 0.0 | 1.54 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 1.64 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.1904 | | | 17.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633021 -508.11907 -508.11907 322.60306 -119.72235 390.90195 696.62959 -508.11907 0 1633100 -508.12058 -508.12058 -12.84105 17.901416 -27.64382 -28.780747 -508.12058 0 1633200 -508.12059 -508.12059 0.76526834 0.37643215 1.2616853 0.65768759 -508.12059 0 1633300 -508.12059 -508.12059 -0.026930556 0.23101007 0.39325289 -0.70505463 -508.12059 0 1633400 -508.12059 -508.12059 0.032150806 0.04632215 0.15426738 -0.10413711 -508.12059 0 1633479 -508.12059 -508.12059 -0.0028118533 -0.0016449126 0.0054996826 -0.01229033 -508.12059 0 Loop time of 0.701089 on 1 procs for 458 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 = -508.119073757 -508.120589041 -508.120589041 Force two-norm initial, final = 0.65773 1.46879e-05 Force max component initial, final = 0.549627 9.697e-06 Final line search alpha, max atom move = 1 9.697e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54856 | 0.54856 | 0.54856 | 0.0 | 78.24 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.64 Comm | 0.043455 | 0.043455 | 0.043455 | 0.0 | 6.20 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.09002 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 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 : 1633479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633479 -508.04208 -508.04208 355.81754 38.859535 315.77988 712.8132 -508.04208 0 1633500 -508.04362 -508.04362 53.889533 -25.306983 66.906402 120.06918 -508.04362 0 1633600 -508.0438 -508.0438 15.394476 15.120698 17.825613 13.237117 -508.0438 0 1633700 -508.0438 -508.0438 -0.48804521 -0.56982739 -0.40477779 -0.48953044 -508.0438 0 1633800 -508.0438 -508.0438 -0.022889741 -0.16302493 -0.02487325 0.11922896 -508.0438 0 1633900 -508.0438 -508.0438 7.4856231e-05 0.00075553883 -0.00055196128 2.0991147e-05 -508.0438 0 1634000 -508.0438 -508.0438 1.874067e-05 7.7278323e-05 -2.4953919e-05 3.8976051e-06 -508.0438 0 1634100 -508.0438 -508.0438 3.0594976e-08 4.1419818e-08 2.5272014e-08 2.5093095e-08 -508.0438 0 1634200 -508.0438 -508.0438 -3.1686918e-08 -4.4020395e-08 -1.991862e-08 -3.1121738e-08 -508.0438 0 1634221 -508.0438 -508.0438 -7.084053e-09 1.3289993e-09 -1.3223352e-08 -9.3578064e-09 -508.0438 0 Loop time of 0.991817 on 1 procs for 742 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 = -508.042084614 -508.043804574 -508.043804574 Force two-norm initial, final = 0.639826 1.28923e-11 Force max component initial, final = 0.562523 1.04376e-11 Final line search alpha, max atom move = 1 1.04376e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83356 | 0.83356 | 0.83356 | 0.0 | 84.04 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 2.44 Comm | 0.050545 | 0.050545 | 0.050545 | 0.0 | 5.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.08 Other | | 0.08256 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634221 -507.98405 -507.98405 251.19491 16.046014 222.20536 515.33335 -507.98405 0 1634300 -507.98498 -507.98498 2.759178 5.6902632 -2.0615467 4.6488177 -507.98498 0 1634400 -507.98499 -507.98499 2.2245288 0.45603223 4.3283603 1.889194 -507.98499 0 1634500 -507.98499 -507.98499 -0.31343648 0.3583995 -0.17596669 -1.1227422 -507.98499 0 1634600 -507.98499 -507.98499 -0.0011819878 -0.0071909403 -0.0048482099 0.0084931868 -507.98499 0 1634700 -507.98499 -507.98499 -3.3638538e-05 0.00014789947 1.6530673e-05 -0.00026534576 -507.98499 0 1634800 -507.98499 -507.98499 1.8100381e-06 3.5365642e-06 1.656983e-06 2.3656707e-07 -507.98499 0 1634900 -507.98499 -507.98499 -1.6533343e-09 4.3007094e-10 1.3437138e-09 -6.7337876e-09 -507.98499 0 1634973 -507.98499 -507.98499 -1.199655e-09 1.2860355e-09 -3.8690784e-09 -1.015922e-09 -507.98499 0 Loop time of 1.33903 on 1 procs for 752 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 = -507.984053146 -507.984986568 -507.984986568 Force two-norm initial, final = 0.46043 4.09116e-12 Force max component initial, final = 0.406788 3.05465e-12 Final line search alpha, max atom move = 1 3.05465e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 84.31 Neigh | 0.022164 | 0.022164 | 0.022164 | 0.0 | 1.66 Comm | 0.07083 | 0.07083 | 0.07083 | 0.0 | 5.29 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1161 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634973 -507.9448 -507.9448 120.5937 -41.382605 122.6664 280.4973 -507.9448 0 1635000 -507.94506 -507.94506 -37.784369 -11.94369 -10.625576 -90.783843 -507.94506 0 1635100 -507.94508 -507.94508 -2.9582198 -5.303142 -3.7085177 0.13700015 -507.94508 0 1635200 -507.94508 -507.94508 -1.0959274 -1.2380067 -0.87219561 -1.17758 -507.94508 0 1635300 -507.94508 -507.94508 0.03874149 0.13475002 0.054287454 -0.072813004 -507.94508 0 1635400 -507.94508 -507.94508 -0.00078723688 0.0023042888 0.0012272332 -0.0058932327 -507.94508 0 1635500 -507.94508 -507.94508 -2.4726179e-06 5.7928888e-06 -9.0190228e-06 -4.1917196e-06 -507.94508 0 1635600 -507.94508 -507.94508 2.1995371e-07 2.1605324e-07 1.728663e-07 2.709416e-07 -507.94508 0 1635616 -507.94508 -507.94508 -7.2058512e-10 -7.2405168e-09 -4.555653e-09 9.6344144e-09 -507.94508 0 Loop time of 0.867094 on 1 procs for 643 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 = -507.944798278 -507.945081951 -507.945081951 Force two-norm initial, final = 0.2528 1.39592e-11 Force max component initial, final = 0.22146 7.60669e-12 Final line search alpha, max atom move = 1 7.60669e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74868 | 0.74868 | 0.74868 | 0.0 | 86.34 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 1.84 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.08 Other | | 0.08061 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635616 -507.92381 -507.92381 -1.7297259 -66.843338 13.425666 48.228494 -507.92381 0 1635700 -507.92383 -507.92383 2.5480631 1.2233428 4.2365745 2.184272 -507.92383 0 1635800 -507.92383 -507.92383 -0.90202252 -0.36553686 -1.7161644 -0.62436626 -507.92383 0 1635900 -507.92383 -507.92383 0.15721479 -0.33537456 0.30870564 0.49831329 -507.92383 0 1636000 -507.92383 -507.92383 0.30847673 -0.15587362 0.92727602 0.15402779 -507.92383 0 1636026 -507.92383 -507.92383 0.027909882 0.032876582 0.036095269 0.014757797 -507.92383 0 Loop time of 0.890027 on 1 procs for 410 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 = -507.923812837 -507.923833088 -507.923833088 Force two-norm initial, final = 0.0680419 5.75293e-05 Force max component initial, final = 0.0527803 2.85011e-05 Final line search alpha, max atom move = 1 2.85011e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78212 | 0.78212 | 0.78212 | 0.0 | 87.88 Neigh | 0.0038855 | 0.0038855 | 0.0038855 | 0.0 | 0.44 Comm | 0.013038 | 0.013038 | 0.013038 | 0.0 | 1.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.09042 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636026 -507.92183 -507.92183 -108.90012 -70.21335 -94.239529 -162.24748 -507.92183 0 1636100 -507.922 -507.922 -11.952469 -8.3331023 -19.966281 -7.5580243 -507.922 0 1636200 -507.922 -507.922 -5.190841 -6.7535176 -4.8253584 -3.9936471 -507.922 0 1636300 -507.92201 -507.92201 2.5452071 2.6443466 2.2342408 2.7570338 -507.92201 0 1636400 -507.92201 -507.92201 0.019794801 0.0081426529 0.078368476 -0.027126725 -507.92201 0 1636500 -507.92201 -507.92201 -0.0013578628 0.010068624 -0.044450534 0.030308322 -507.92201 0 1636600 -507.92201 -507.92201 -0.0043524941 -0.002988358 0.0016981435 -0.011767268 -507.92201 0 1636700 -507.92201 -507.92201 0.00023609118 0.00035140492 0.0002183838 0.00013848482 -507.92201 0 1636800 -507.92201 -507.92201 2.3130163e-09 -1.2368517e-07 1.9214163e-07 -6.1517411e-08 -507.92201 0 1636881 -507.92201 -507.92201 2.9698603e-09 7.0645209e-09 6.9089188e-09 -5.0638589e-09 -507.92201 0 Loop time of 1.99868 on 1 procs for 855 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 = -507.92182919 -507.922006454 -507.922006454 Force two-norm initial, final = 0.1681 1.03606e-11 Force max component initial, final = 0.128113 5.57788e-12 Final line search alpha, max atom move = 1 5.57788e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7542 | 1.7542 | 1.7542 | 0.0 | 87.77 Neigh | 0.010612 | 0.010612 | 0.010612 | 0.0 | 0.53 Comm | 0.039672 | 0.039672 | 0.039672 | 0.0 | 1.98 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.193 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636881 -507.94071 -507.94071 -203.82662 -79.202607 -190.64319 -341.63405 -507.94071 0 1636900 -507.94132 -507.94132 -47.576999 -32.757009 -30.431754 -79.542235 -507.94132 0 1637000 -507.94141 -507.94141 0.57792351 -2.8563792 1.0920729 3.4980768 -507.94141 0 1637100 -507.94141 -507.94141 -0.43074983 -0.54250331 -0.28438886 -0.46535732 -507.94141 0 1637200 -507.94141 -507.94141 -0.13199645 -0.029899074 -0.22517085 -0.14091943 -507.94141 0 1637300 -507.94141 -507.94141 4.4102317e-06 0.00014639795 -2.2908096e-06 -0.00013087644 -507.94141 0 1637400 -507.94141 -507.94141 1.1968294e-06 -1.8562817e-05 -1.2039617e-05 3.4192921e-05 -507.94141 0 1637500 -507.94141 -507.94141 1.149429e-07 1.2715464e-07 -4.0816867e-08 2.5849094e-07 -507.94141 0 1637562 -507.94141 -507.94141 -5.6157159e-09 -6.8753801e-09 -2.1821787e-09 -7.789589e-09 -507.94141 0 Loop time of 0.921305 on 1 procs for 681 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 = -507.940708605 -507.941406538 -507.941406538 Force two-norm initial, final = 0.334056 1.16533e-11 Force max component initial, final = 0.269733 6.14981e-12 Final line search alpha, max atom move = 1 6.14981e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77916 | 0.77916 | 0.77916 | 0.0 | 84.57 Neigh | 0.038532 | 0.038532 | 0.038532 | 0.0 | 4.18 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.36 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.08107 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637562 -507.98116 -507.98116 -262.313 -40.834614 -280.35694 -465.74744 -507.98116 0 1637600 -507.98242 -507.98242 -49.585226 -86.450884 -110.47589 48.171093 -507.98242 0 1637700 -507.9825 -507.9825 0.057010779 -0.1917027 0.071220677 0.29151436 -507.9825 0 1637800 -507.9825 -507.9825 -0.39642673 -0.51547952 -0.36845241 -0.30534828 -507.9825 0 1637900 -507.9825 -507.9825 -0.14577556 -0.059563285 -0.15805 -0.21971338 -507.9825 0 1638000 -507.9825 -507.9825 -0.027262586 -0.018337161 -0.037375415 -0.026075183 -507.9825 0 1638100 -507.9825 -507.9825 -0.00096953017 -0.0066709914 0.0028326198 0.00092978104 -507.9825 0 1638200 -507.9825 -507.9825 -1.2055771e-05 -7.9548099e-06 -1.029971e-05 -1.7912794e-05 -507.9825 0 1638300 -507.9825 -507.9825 2.1660001e-05 2.0104661e-05 2.3764163e-05 2.1111179e-05 -507.9825 0 1638362 -507.9825 -507.9825 -2.6116115e-10 1.1488129e-09 -9.2410313e-10 -1.0081932e-09 -507.9825 0 Loop time of 0.985292 on 1 procs for 800 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 = -507.981161223 -507.982502446 -507.982502446 Force two-norm initial, final = 0.457356 7.57873e-12 Force max component initial, final = 0.367653 1.7383e-12 Final line search alpha, max atom move = 1 1.7383e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82134 | 0.82134 | 0.82134 | 0.0 | 83.36 Neigh | 0.059533 | 0.059533 | 0.059533 | 0.0 | 6.04 Comm | 0.027966 | 0.027966 | 0.027966 | 0.0 | 2.84 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.08 Other | | 0.07545 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 115 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 : 1638362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638362 -508.03955 -508.03955 -202.95825 157.8095 -356.9704 -409.71384 -508.03955 0 1638400 -508.04065 -508.04065 5.7320705 71.057324 -30.428554 -23.432558 -508.04065 0 1638500 -508.04071 -508.04071 -3.1393434 -3.968245 -3.5613131 -1.8884722 -508.04071 0 1638600 -508.04071 -508.04071 4.7738518 7.4695596 2.5820494 4.2699464 -508.04071 0 1638700 -508.04071 -508.04071 -0.74514104 -1.6329242 0.09123018 -0.69372915 -508.04071 0 1638800 -508.04071 -508.04071 -0.0008115936 0.0020544725 -0.2785866 0.27409735 -508.04071 0 1638900 -508.04071 -508.04071 -0.17321904 -0.099422423 -0.29713214 -0.12310255 -508.04071 0 1639000 -508.04071 -508.04071 0.00099198852 -0.01168429 0.015140061 -0.0004798057 -508.04071 0 1639011 -508.04071 -508.04071 -0.016025582 -0.019384954 0.052311851 -0.081003642 -508.04071 0 Loop time of 1.19008 on 1 procs for 649 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 = -508.039552351 -508.040710402 -508.040710402 Force two-norm initial, final = 0.471768 8.08384e-05 Force max component initial, final = 0.323339 6.39252e-05 Final line search alpha, max atom move = 1 6.39252e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 88.95 Neigh | 0.022163 | 0.022163 | 0.022163 | 0.0 | 1.86 Comm | 0.032883 | 0.032883 | 0.032883 | 0.0 | 2.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.07551 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639011 -508.10112 -508.10112 -22.459836 493.70395 -417.07195 -144.01151 -508.10112 0 1639100 -508.1015 -508.1015 -2.5499686 -4.4436267 -6.1433191 2.9370401 -508.1015 0 1639200 -508.1015 -508.1015 -1.4039345 -2.8167038 -2.3708555 0.97575562 -508.1015 0 1639300 -508.1015 -508.1015 -2.3586662 -2.5811252 -3.6899556 -0.80491772 -508.1015 0 1639400 -508.1015 -508.1015 -0.0095218175 -0.21084705 -0.47262606 0.65490766 -508.1015 0 1639500 -508.1015 -508.1015 0.0027363688 0.0027268914 0.0023336616 0.0031485534 -508.1015 0 1639523 -508.1015 -508.1015 -0.00053180171 -0.00067842064 -0.0003292699 -0.0005877146 -508.1015 0 Loop time of 1.05757 on 1 procs for 512 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 = -508.101122962 -508.101504664 -508.101504664 Force two-norm initial, final = 0.529896 7.77379e-07 Force max component initial, final = 0.389548 5.35146e-07 Final line search alpha, max atom move = 1 5.35146e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85047 | 0.85047 | 0.85047 | 0.0 | 80.42 Neigh | 0.045104 | 0.045104 | 0.045104 | 0.0 | 4.26 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 2.21 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.1379 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639523 -508.15108 -508.15108 38.69407 635.85952 -463.39041 -56.386904 -508.15108 0 1639600 -508.15132 -508.15132 -1.4899096 1.4321733 -2.3805732 -3.5213289 -508.15132 0 1639700 -508.15132 -508.15132 1.8445899 2.3766957 2.6911603 0.46591368 -508.15132 0 1639800 -508.15132 -508.15132 0.01404686 -0.080438991 0.097938386 0.024641185 -508.15132 0 1639900 -508.15132 -508.15132 -0.0080361693 0.0014043971 -0.016677254 -0.0088356505 -508.15132 0 1640000 -508.15132 -508.15132 1.167756e-05 -1.4510162e-06 1.1901584e-05 2.4582113e-05 -508.15132 0 1640100 -508.15132 -508.15132 4.6760067e-07 4.8381574e-07 7.3198763e-07 1.8699865e-07 -508.15132 0 1640173 -508.15132 -508.15132 -5.6655677e-09 -8.5817258e-09 3.9124071e-09 -1.2327384e-08 -508.15132 0 Loop time of 0.855869 on 1 procs for 650 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 = -508.151076161 -508.15131914 -508.15131914 Force two-norm initial, final = 0.625146 1.34194e-11 Force max component initial, final = 0.501695 9.72679e-12 Final line search alpha, max atom move = 1 9.72679e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75136 | 0.75136 | 0.75136 | 0.0 | 87.79 Neigh | 0.0080812 | 0.0080812 | 0.0080812 | 0.0 | 0.94 Comm | 0.035416 | 0.035416 | 0.035416 | 0.0 | 4.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06024 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640173 -508.18325 -508.18325 -2.2949967 625.94264 -492.77711 -140.05052 -508.18325 0 1640200 -508.18355 -508.18355 10.511679 20.665045 5.775496 5.0944963 -508.18355 0 1640300 -508.18356 -508.18356 1.1574482 1.5540221 -0.4469989 2.3653214 -508.18356 0 1640400 -508.18356 -508.18356 0.78592468 -0.35383905 -0.12236218 2.8339753 -508.18356 0 1640500 -508.18356 -508.18356 0.12589854 -0.47487545 0.26178345 0.59078762 -508.18356 0 1640600 -508.18356 -508.18356 -0.32918449 0.25325114 -0.57063247 -0.67017215 -508.18356 0 1640700 -508.18356 -508.18356 -0.0012527512 0.0016127937 0.0015048988 -0.006875946 -508.18356 0 1640800 -508.18356 -508.18356 1.0510595e-05 1.6815156e-05 3.3187168e-05 -1.8470539e-05 -508.18356 0 1640900 -508.18356 -508.18356 -2.0467959e-07 -5.0921423e-05 5.3402257e-05 -3.0948724e-06 -508.18356 0 1640983 -508.18356 -508.18356 -5.2975037e-08 -6.2395862e-08 -3.7645828e-08 -5.888342e-08 -508.18356 0 Loop time of 1.21866 on 1 procs for 810 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.18324992 -508.183562929 -508.183562929 Force two-norm initial, final = 0.641309 7.60241e-11 Force max component initial, final = 0.493874 4.92141e-11 Final line search alpha, max atom move = 1 4.92141e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 88.75 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 0.87 Comm | 0.052315 | 0.052315 | 0.052315 | 0.0 | 4.29 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.07315 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640983 -508.19537 -508.19537 -52.163942 571.74623 -502.34899 -225.88906 -508.19537 0 1641000 -508.19569 -508.19569 -120.9339 -99.659337 -131.23385 -131.90852 -508.19569 0 1641100 -508.19574 -508.19574 0.34196197 -0.34538733 2.0888937 -0.71762051 -508.19574 0 1641200 -508.19574 -508.19574 -0.94822807 -1.0408171 -1.7085167 -0.095350438 -508.19574 0 1641300 -508.19574 -508.19574 -0.21511344 -0.26375556 -0.066309537 -0.31527522 -508.19574 0 1641400 -508.19574 -508.19574 0.0019805688 0.0023827363 0.0037432307 -0.00018426066 -508.19574 0 1641500 -508.19574 -508.19574 1.7670312e-06 -4.1781448e-05 2.8736988e-05 1.8345553e-05 -508.19574 0 1641600 -508.19574 -508.19574 -2.2708166e-08 -1.615911e-09 1.5540681e-08 -8.2049267e-08 -508.19574 0 1641690 -508.19574 -508.19574 4.8490452e-09 4.4641575e-09 2.5429914e-09 7.5399868e-09 -508.19574 0 Loop time of 1.2478 on 1 procs for 707 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 = -508.19536686 -508.195742427 -508.195742427 Force two-norm initial, final = 0.629688 8.22984e-12 Force max component initial, final = 0.4511 5.94924e-12 Final line search alpha, max atom move = 1 5.94924e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 86.86 Neigh | 0.018423 | 0.018423 | 0.018423 | 0.0 | 1.48 Comm | 0.0493 | 0.0493 | 0.0493 | 0.0 | 3.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.0954 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641690 -508.18604 -508.18604 -52.81087 524.5499 -491.33043 -191.65207 -508.18604 0 1641700 -508.18621 -508.18621 -25.178529 8.4830054 -36.553298 -47.465294 -508.18621 0 1641800 -508.18626 -508.18626 -1.4316211 2.8688981 -4.2423129 -2.9214486 -508.18626 0 1641900 -508.18626 -508.18626 -1.8658411 -5.3679166 -2.1756295 1.9460229 -508.18626 0 1642000 -508.18627 -508.18627 1.6758871 0.29274098 2.3880451 2.3468753 -508.18627 0 1642100 -508.18627 -508.18627 -0.083343979 -0.073752169 -0.098006886 -0.078272881 -508.18627 0 1642200 -508.18627 -508.18627 -0.014334827 -0.025865204 -0.014920863 -0.0022184136 -508.18627 0 1642300 -508.18627 -508.18627 -7.1067509e-05 -8.8427102e-05 -7.8125079e-05 -4.6650346e-05 -508.18627 0 1642346 -508.18627 -508.18627 -1.4284002e-06 -2.3125373e-06 3.5351654e-06 -5.5078288e-06 -508.18627 0 Loop time of 0.792938 on 1 procs for 656 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 = -508.186037744 -508.186266239 -508.186266239 Force two-norm initial, final = 0.588037 6.62831e-09 Force max component initial, final = 0.413834 4.34546e-09 Final line search alpha, max atom move = 1 4.34546e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67987 | 0.67987 | 0.67987 | 0.0 | 85.74 Neigh | 0.022298 | 0.022298 | 0.022298 | 0.0 | 2.81 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.78 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.09 Other | | 0.06783 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642346 -508.15339 -508.15339 -5.891592 456.57911 -454.88992 -19.36397 -508.15339 0 1642400 -508.15353 -508.15353 1.7602331 0.80158539 2.3829451 2.0961687 -508.15353 0 1642500 -508.15353 -508.15353 0.092505403 0.12784503 0.21101373 -0.061342543 -508.15353 0 1642600 -508.15353 -508.15353 0.056580338 0.13430249 0.046895397 -0.011456875 -508.15353 0 1642700 -508.15353 -508.15353 -0.056621966 -0.05377628 -0.056430662 -0.059658956 -508.15353 0 1642800 -508.15353 -508.15353 2.0080874e-05 0.00055310234 -8.2717647e-05 -0.00041014208 -508.15353 0 1642900 -508.15353 -508.15353 1.1717606e-06 -1.4846872e-05 1.5429541e-05 2.9326121e-06 -508.15353 0 1643000 -508.15353 -508.15353 4.3770473e-09 -1.4891683e-08 -3.4713234e-08 6.2736059e-08 -508.15353 0 1643053 -508.15353 -508.15353 -4.603504e-10 -4.768133e-10 -1.0164381e-09 1.1220017e-10 -508.15353 0 Loop time of 1.41206 on 1 procs for 707 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.153393505 -508.153527079 -508.153527079 Force two-norm initial, final = 0.510039 1.77708e-12 Force max component initial, final = 0.360187 8.02036e-13 Final line search alpha, max atom move = 1 8.02036e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 85.14 Neigh | 0.019169 | 0.019169 | 0.019169 | 0.0 | 1.36 Comm | 0.069629 | 0.069629 | 0.069629 | 0.0 | 4.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1201 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643053 -508.09706 -508.09706 66.885984 322.24232 -381.37283 259.78846 -508.09706 0 1643100 -508.09774 -508.09774 -30.633526 -57.432646 16.794836 -51.262767 -508.09774 0 1643200 -508.09776 -508.09776 0.65773691 -1.1983751 0.85432925 2.3172566 -508.09776 0 1643300 -508.09776 -508.09776 -0.29651356 -0.89634163 -1.5231318 1.5299327 -508.09776 0 1643400 -508.09776 -508.09776 -0.1233386 -0.17096594 0.13555151 -0.33460137 -508.09776 0 1643500 -508.09776 -508.09776 -0.00075746919 -0.009717587 0.012130304 -0.0046851242 -508.09776 0 1643600 -508.09776 -508.09776 -3.7499333e-06 -1.7739333e-05 -0.00010000287 0.0001064924 -508.09776 0 1643700 -508.09776 -508.09776 -8.8865687e-06 -7.4849301e-06 -1.2217763e-05 -6.9570134e-06 -508.09776 0 1643800 -508.09776 -508.09776 3.0316586e-07 1.368526e-06 -1.2190069e-06 7.5997851e-07 -508.09776 0 1643853 -508.09776 -508.09776 6.4255047e-09 7.8756496e-09 4.4470662e-09 6.9537983e-09 -508.09776 0 Loop time of 1.49011 on 1 procs for 800 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.097056524 -508.097756947 -508.097756947 Force two-norm initial, final = 0.459125 1.09698e-11 Force max component initial, final = 0.300859 6.21267e-12 Final line search alpha, max atom move = 1 6.21267e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 83.69 Neigh | 0.026961 | 0.026961 | 0.026961 | 0.0 | 1.81 Comm | 0.053702 | 0.053702 | 0.053702 | 0.0 | 3.60 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1614 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643853 -508.02052 -508.02052 147.01772 145.8656 -279.81591 575.00347 -508.02052 0 1643900 -508.0225 -508.0225 -70.075842 -96.370847 -34.650383 -79.206296 -508.0225 0 1644000 -508.0226 -508.0226 -11.849758 -11.633152 -16.296109 -7.6200112 -508.0226 0 1644100 -508.02261 -508.02261 -3.0178369 -4.1194583 -2.9393014 -1.9947509 -508.02261 0 1644200 -508.02261 -508.02261 -0.63708807 -2.369724 -1.317169 1.7756289 -508.02261 0 1644300 -508.02261 -508.02261 -0.14448714 -0.41541943 -0.19125441 0.17321241 -508.02261 0 1644400 -508.02261 -508.02261 -0.025912641 -0.034475986 0.027328717 -0.070590654 -508.02261 0 1644500 -508.02261 -508.02261 0.12912032 0.14454343 0.11561101 0.12720653 -508.02261 0 1644600 -508.02261 -508.02261 -0.00051825037 -0.0031938918 -0.0048497392 0.0064888799 -508.02261 0 1644700 -508.02261 -508.02261 -3.7957448e-07 1.0741656e-06 -1.1740514e-06 -1.0388376e-06 -508.02261 0 1644800 -508.02261 -508.02261 -1.545313e-08 -2.4325557e-08 -3.1298038e-08 9.2642047e-09 -508.02261 0 1644813 -508.02261 -508.02261 2.667369e-08 6.697753e-08 -1.1935355e-08 2.4978894e-08 -508.02261 0 Loop time of 1.89821 on 1 procs for 960 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 = -508.020520032 -508.022609558 -508.022609558 Force two-norm initial, final = 0.553118 7.51922e-11 Force max component initial, final = 0.453656 5.28519e-11 Final line search alpha, max atom move = 1 5.28519e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 82.27 Neigh | 0.12863 | 0.12863 | 0.12863 | 0.0 | 6.78 Comm | 0.051496 | 0.051496 | 0.051496 | 0.0 | 2.71 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.06 Other | | 0.1551 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 146 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 : 1644813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644813 -507.92979 -507.92979 166.84188 -54.456828 -211.1791 766.16157 -507.92979 0 1644900 -507.93281 -507.93281 -1.8791686 0.89886874 0.59922255 -7.1355971 -507.93281 0 1645000 -507.93282 -507.93282 -0.44030931 0.7899023 -7.1092752 4.998445 -507.93282 0 1645100 -507.93282 -507.93282 0.0046529484 0.0083467211 0.023721939 -0.018109815 -507.93282 0 1645200 -507.93282 -507.93282 -0.0011321364 -0.0011795941 -0.0010713886 -0.0011454265 -507.93282 0 1645300 -507.93282 -507.93282 1.0401493e-07 8.209727e-07 2.5495333e-06 -3.0584612e-06 -507.93282 0 1645357 -507.93282 -507.93282 -1.9727079e-09 3.7888918e-09 -9.2206462e-09 -4.8636944e-10 -507.93282 0 Loop time of 1.27868 on 1 procs for 544 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 = -507.929793454 -507.93282399 -507.93282399 Force two-norm initial, final = 0.670934 1.14425e-11 Force max component initial, final = 0.604598 7.27834e-12 Final line search alpha, max atom move = 1 7.27834e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1406 | 1.1406 | 1.1406 | 0.0 | 89.20 Neigh | 0.036935 | 0.036935 | 0.036935 | 0.0 | 2.89 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 1.44 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.08197 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645357 -507.82694 -507.82694 115.14322 -256.27091 -199.96205 801.66261 -507.82694 0 1645400 -507.82974 -507.82974 -8.4515062 26.900781 43.981417 -96.236717 -507.82974 0 1645500 -507.82991 -507.82991 -12.970044 11.224789 -14.794296 -35.340626 -507.82991 0 1645600 -507.82992 -507.82992 0.7056997 -0.54066584 -0.43445394 3.0922189 -507.82992 0 1645700 -507.82992 -507.82992 -2.5962889 0.87482063 -3.165124 -5.4985632 -507.82992 0 1645800 -507.82992 -507.82992 0.093873296 -0.098045106 0.42964654 -0.049981548 -507.82992 0 1645900 -507.82992 -507.82992 0.0010604634 0.00036252322 0.016579084 -0.013760217 -507.82992 0 1646000 -507.82992 -507.82992 0.00072996586 0.0043507941 -0.0036568717 0.0014959752 -507.82992 0 1646100 -507.82992 -507.82992 0.00020077054 0.00093448337 0.00011597977 -0.00044815153 -507.82992 0 1646200 -507.82992 -507.82992 -1.3349083e-08 -1.1230384e-08 -1.0398057e-08 -1.8418808e-08 -507.82992 0 1646300 -507.82992 -507.82992 1.1375008e-08 3.9106405e-08 1.4242153e-09 -6.4055973e-09 -507.82992 0 1646316 -507.82992 -507.82992 1.9615938e-09 1.6175077e-09 1.6054726e-09 2.6618011e-09 -507.82992 0 Loop time of 1.70585 on 1 procs for 959 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.826942569 -507.829919275 -507.829919275 Force two-norm initial, final = 0.721584 3.40588e-12 Force max component initial, final = 0.632766 2.10069e-12 Final line search alpha, max atom move = 1 2.10069e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3527 | 1.3527 | 1.3527 | 0.0 | 79.30 Neigh | 0.17675 | 0.17675 | 0.17675 | 0.0 | 10.36 Comm | 0.059599 | 0.059599 | 0.059599 | 0.0 | 3.49 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1156 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646316 -507.71276 -507.71276 111.34532 -367.59926 -161.93488 863.5701 -507.71276 0 1646400 -507.71613 -507.71613 -33.254128 -19.990881 -64.148635 -15.622869 -507.71613 0 1646500 -507.71614 -507.71614 -1.5949616 -5.625769 4.0112858 -3.1704017 -507.71614 0 1646600 -507.71614 -507.71614 -0.15695582 0.22038382 0.086340505 -0.77759179 -507.71614 0 1646700 -507.71614 -507.71614 -0.10737548 -0.53908756 0.20628686 0.010674253 -507.71614 0 1646800 -507.71614 -507.71614 -0.01079637 -0.005454601 -0.013009998 -0.01392451 -507.71614 0 1646900 -507.71614 -507.71614 -5.7484311e-06 -9.2346128e-05 6.0603358e-05 1.4497477e-05 -507.71614 0 1647000 -507.71614 -507.71614 -1.5190564e-06 -2.6136398e-06 -1.6621654e-06 -2.8136398e-07 -507.71614 0 1647100 -507.71614 -507.71614 1.5665628e-09 3.683043e-09 2.4070763e-09 -1.3904307e-09 -507.71614 0 1647170 -507.71614 -507.71614 -6.5455726e-10 1.5979478e-09 3.8603218e-10 -3.9476517e-09 -507.71614 0 Loop time of 1.44238 on 1 procs for 854 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 = -507.712758957 -507.716137022 -507.716137022 Force two-norm initial, final = 0.790783 5.06911e-12 Force max component initial, final = 0.681772 3.11615e-12 Final line search alpha, max atom move = 1 3.11615e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 88.04 Neigh | 0.034029 | 0.034029 | 0.034029 | 0.0 | 2.36 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 1.89 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.07 Other | | 0.1101 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647170 -507.5945 -507.5945 162.59148 -408.4332 -100.58502 996.79267 -507.5945 0 1647200 -507.59884 -507.59884 -23.260929 -51.068794 -16.014105 -2.6998892 -507.59884 0 1647300 -507.5993 -507.5993 1.5624409 -3.147062 5.0702419 2.7641428 -507.5993 0 1647400 -507.5993 -507.5993 2.5145388 2.055588 2.1605852 3.3274433 -507.5993 0 1647500 -507.5993 -507.5993 0.7416804 1.432236 1.3148253 -0.5220201 -507.5993 0 1647600 -507.5993 -507.5993 -0.0035435606 0.010204245 0.23604682 -0.25688175 -507.5993 0 1647700 -507.5993 -507.5993 0.014977535 0.024383994 -0.034064919 0.05461353 -507.5993 0 1647800 -507.5993 -507.5993 0.0088168986 0.033119193 0.15917794 -0.16584643 -507.5993 0 1647900 -507.5993 -507.5993 4.3620691e-06 -2.3868816e-05 2.3223064e-05 1.3731959e-05 -507.5993 0 1648000 -507.5993 -507.5993 -4.7563252e-08 -2.9786594e-07 2.2700127e-07 -7.1825084e-08 -507.5993 0 1648066 -507.5993 -507.5993 1.5301583e-08 1.9211641e-08 9.0542375e-09 1.7638872e-08 -507.5993 0 Loop time of 1.48887 on 1 procs for 896 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 = -507.594496085 -507.599302521 -507.599302521 Force two-norm initial, final = 0.900294 2.29122e-11 Force max component initial, final = 0.787132 1.51787e-11 Final line search alpha, max atom move = 1 1.51787e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 83.95 Neigh | 0.052688 | 0.052688 | 0.052688 | 0.0 | 3.54 Comm | 0.035008 | 0.035008 | 0.035008 | 0.0 | 2.35 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.08 Other | | 0.1499 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648066 -507.4841 -507.4841 145.86986 -478.58172 -84.21133 1000.4026 -507.4841 0 1648100 -507.48884 -507.48884 -12.604961 25.80373 21.520195 -85.138808 -507.48884 0 1648200 -507.48926 -507.48926 -46.905522 -56.900409 -1.1554029 -82.660756 -507.48926 0 1648300 -507.48926 -507.48926 -0.61424087 -3.0956254 -1.3100731 2.5629759 -507.48926 0 1648400 -507.48926 -507.48926 -0.23884823 -0.060421505 0.69950076 -1.3556239 -507.48926 0 1648500 -507.48926 -507.48926 0.54159082 0.65272193 0.50014951 0.47190102 -507.48926 0 1648600 -507.48926 -507.48926 0.026487727 0.20622818 -0.037157345 -0.089607659 -507.48926 0 1648700 -507.48926 -507.48926 0.017942007 0.092247166 -0.10234439 0.063923239 -507.48926 0 1648800 -507.48926 -507.48926 0.010838785 0.0021613419 0.016243678 0.014111336 -507.48926 0 1648900 -507.48926 -507.48926 0.00018857955 8.8079738e-05 0.00021691928 0.00026073963 -507.48926 0 1649000 -507.48926 -507.48926 1.049151e-06 -1.0619681e-06 -1.5551095e-06 5.7645306e-06 -507.48926 0 1649100 -507.48926 -507.48926 1.6044915e-07 1.5322372e-07 9.9441242e-08 2.2868248e-07 -507.48926 0 1649200 -507.48926 -507.48926 -9.509108e-10 -1.0763245e-09 1.2540643e-09 -3.0304722e-09 -507.48926 0 1649212 -507.48926 -507.48926 8.4155453e-10 4.3438176e-12 3.3351212e-09 -8.148014e-10 -507.48926 0 Loop time of 1.60889 on 1 procs for 1146 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 = -507.484095301 -507.489264639 -507.489264639 Force two-norm initial, final = 0.927426 4.69635e-12 Force max component initial, final = 0.790253 2.63518e-12 Final line search alpha, max atom move = 1 2.63518e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 81.43 Neigh | 0.071837 | 0.071837 | 0.071837 | 0.0 | 4.46 Comm | 0.039157 | 0.039157 | 0.039157 | 0.0 | 2.43 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.08 Other | | 0.1864 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649212 -507.38466 -507.38466 22.90889 -598.74384 -125.93501 793.40552 -507.38466 0 1649300 -507.38829 -507.38829 -4.6378709 -3.411356 -3.3517562 -7.1505004 -507.38829 0 1649400 -507.38829 -507.38829 1.0921869 0.66320982 1.4367665 1.1765843 -507.38829 0 1649500 -507.38829 -507.38829 0.57365375 0.74350917 1.1102804 -0.13282836 -507.38829 0 1649600 -507.38829 -507.38829 -0.008927785 -0.0079904188 -0.0081183176 -0.010674618 -507.38829 0 1649700 -507.38829 -507.38829 1.4177379e-08 -2.8173304e-06 1.8494223e-06 1.0104402e-06 -507.38829 0 1649800 -507.38829 -507.38829 -2.747265e-09 1.5585205e-09 -2.7549086e-09 -7.0454069e-09 -507.38829 0 1649815 -507.38829 -507.38829 2.0693359e-08 3.0108438e-08 -2.5611529e-09 3.4532792e-08 -507.38829 0 Loop time of 1.16503 on 1 procs for 603 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.384655959 -507.388293445 -507.388293445 Force two-norm initial, final = 0.832055 3.65849e-11 Force max component initial, final = 0.626967 2.72862e-11 Final line search alpha, max atom move = 1 2.72862e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98137 | 0.98137 | 0.98137 | 0.0 | 84.24 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 1.73 Comm | 0.067496 | 0.067496 | 0.067496 | 0.0 | 5.79 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.06 Other | | 0.09509 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649815 -507.29445 -507.29445 -57.172466 -630.4119 -150.36295 609.25745 -507.29445 0 1649900 -507.29687 -507.29687 0.90531887 2.6998411 5.537085 -5.5209695 -507.29687 0 1650000 -507.29688 -507.29688 -3.4587936 -1.9117782 -4.0482031 -4.4163997 -507.29688 0 1650100 -507.29688 -507.29688 -0.65774434 -2.1630328 -0.49637831 0.68617812 -507.29688 0 1650200 -507.29688 -507.29688 0.044362904 0.069220147 0.21390275 -0.15003418 -507.29688 0 1650300 -507.29688 -507.29688 -0.0035105671 -0.0021612423 -0.00505476 -0.0033156988 -507.29688 0 1650325 -507.29688 -507.29688 0.00085338566 -0.0099784106 0.0067538395 0.0057847281 -507.29688 0 Loop time of 0.895637 on 1 procs for 510 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 = -507.294448892 -507.296877026 -507.296877026 Force two-norm initial, final = 0.734784 1.05836e-05 Force max component initial, final = 0.498296 7.89016e-06 Final line search alpha, max atom move = 1 7.89016e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75628 | 0.75628 | 0.75628 | 0.0 | 84.44 Neigh | 0.042064 | 0.042064 | 0.042064 | 0.0 | 4.70 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 2.07 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.07 Other | | 0.07804 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650325 -507.21549 -507.21549 -90.72199 -580.37664 -158.91157 467.12225 -507.21549 0 1650400 -507.21706 -507.21706 5.7258963 1.9729418 9.0210741 6.1836731 -507.21706 0 1650500 -507.21707 -507.21707 0.79519147 -0.42352492 1.2107946 1.5983048 -507.21707 0 1650600 -507.21707 -507.21707 0.14677483 0.24441505 0.11411601 0.081793429 -507.21707 0 1650700 -507.21707 -507.21707 0.29552 0.48377728 -0.31419281 0.71697553 -507.21707 0 1650800 -507.21707 -507.21707 0.00054119017 0.00022135663 -0.00096271771 0.0023649316 -507.21707 0 1650900 -507.21707 -507.21707 0.00015204187 -0.00077494974 0.00055077176 0.0006803036 -507.21707 0 1651000 -507.21707 -507.21707 1.1825317e-06 -7.8826003e-08 1.0692316e-06 2.5571896e-06 -507.21707 0 1651100 -507.21707 -507.21707 -4.9578984e-08 1.5806294e-08 7.3095189e-08 -2.3763843e-07 -507.21707 0 1651129 -507.21707 -507.21707 -9.9569454e-09 1.8275009e-08 -1.512637e-08 -3.3019475e-08 -507.21707 0 Loop time of 1.31138 on 1 procs for 804 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 = -507.215494855 -507.217068739 -507.217068739 Force two-norm initial, final = 0.626825 4.84977e-11 Force max component initial, final = 0.45883 2.6102e-11 Final line search alpha, max atom move = 1 2.6102e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 82.02 Neigh | 0.076161 | 0.076161 | 0.076161 | 0.0 | 5.81 Comm | 0.031023 | 0.031023 | 0.031023 | 0.0 | 2.37 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.016652 | 0.016652 | 0.016652 | 0.0 | 1.27 Other | | 0.1117 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651129 -507.15071 -507.15071 -83.789884 -453.1649 -158.7651 360.56035 -507.15071 0 1651200 -507.15167 -507.15167 5.311764 5.8058063 -0.26876492 10.398251 -507.15167 0 1651300 -507.15168 -507.15168 -0.016665443 -0.039925613 0.15864186 -0.16871258 -507.15168 0 1651400 -507.15168 -507.15168 -0.01978629 -0.028286474 -0.028542966 -0.0025294305 -507.15168 0 1651500 -507.15168 -507.15168 -0.0019560235 -0.0012099457 -0.0012915946 -0.0033665303 -507.15168 0 1651600 -507.15168 -507.15168 -4.2425528e-09 -1.2817654e-07 1.2847603e-07 -1.3027155e-08 -507.15168 0 1651700 -507.15168 -507.15168 2.0958172e-09 -8.6320789e-10 -7.7187762e-09 1.4869436e-08 -507.15168 0 1651727 -507.15168 -507.15168 -1.2408717e-08 -1.4280831e-08 -1.0489798e-08 -1.2455521e-08 -507.15168 0 Loop time of 0.915972 on 1 procs for 598 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 = -507.150711615 -507.151681286 -507.151681286 Force two-norm initial, final = 0.494013 2.14707e-11 Force max component initial, final = 0.358308 1.12941e-11 Final line search alpha, max atom move = 1 1.12941e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78323 | 0.78323 | 0.78323 | 0.0 | 85.51 Neigh | 0.035192 | 0.035192 | 0.035192 | 0.0 | 3.84 Comm | 0.023853 | 0.023853 | 0.023853 | 0.0 | 2.60 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.08 Other | | 0.07273 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651727 -507.10288 -507.10288 -47.769819 -272.90722 -146.76946 276.36722 -507.10288 0 1651800 -507.10342 -507.10342 0.38561696 3.5970262 -0.86181012 -1.5783652 -507.10342 0 1651900 -507.10342 -507.10342 0.30103173 -1.3047323 2.2651324 -0.057304913 -507.10342 0 1652000 -507.10342 -507.10342 -1.1917126 -2.0983529 -1.1966267 -0.28015803 -507.10342 0 1652100 -507.10342 -507.10342 -0.46808918 -2.1266688 0.29273578 0.42966552 -507.10342 0 1652200 -507.10342 -507.10342 -0.013241674 -0.0044019349 -0.016084522 -0.019238566 -507.10342 0 1652300 -507.10342 -507.10342 -4.2892658e-05 -0.00015592957 1.1644773e-05 1.5606827e-05 -507.10342 0 1652400 -507.10342 -507.10342 -2.9160433e-08 -2.4123529e-08 -6.8708917e-08 5.351146e-09 -507.10342 0 1652416 -507.10342 -507.10342 -1.6837023e-07 -2.3707425e-07 -7.9723383e-08 -1.8831307e-07 -507.10342 0 Loop time of 1.14137 on 1 procs for 689 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.102880888 -507.103420794 -507.103420794 Force two-norm initial, final = 0.343375 2.60224e-10 Force max component initial, final = 0.218542 1.87499e-10 Final line search alpha, max atom move = 1 1.87499e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1 | 1 | 1 | 0.0 | 87.62 Neigh | 0.019919 | 0.019919 | 0.019919 | 0.0 | 1.75 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 2.27 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.07 Other | | 0.09451 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652416 -507.07363 -507.07363 -5.766928 -101.5966 -110.69662 194.99243 -507.07363 0 1652500 -507.07386 -507.07386 -0.28252043 1.990502 0.66315408 -3.5012174 -507.07386 0 1652600 -507.07386 -507.07386 0.39091558 -0.27581292 0.55214088 0.89641878 -507.07386 0 1652700 -507.07386 -507.07386 0.15745062 0.017529419 -0.12269678 0.57751923 -507.07386 0 1652800 -507.07386 -507.07386 -0.00014290429 0.0025601854 0.0031152108 -0.0061041091 -507.07386 0 1652900 -507.07386 -507.07386 4.3255778e-05 -8.788785e-05 0.00020222042 1.5434764e-05 -507.07386 0 1653000 -507.07386 -507.07386 9.9491508e-09 -1.4124177e-09 1.7769858e-08 1.3490013e-08 -507.07386 0 1653023 -507.07386 -507.07386 -8.1204458e-09 -6.0302983e-09 -4.6856516e-09 -1.3645387e-08 -507.07386 0 Loop time of 1.2211 on 1 procs for 607 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.073626574 -507.073860096 -507.073860096 Force two-norm initial, final = 0.204908 3.50727e-11 Force max component initial, final = 0.154209 1.07914e-11 Final line search alpha, max atom move = 1 1.07914e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 87.70 Neigh | 0.028699 | 0.028699 | 0.028699 | 0.0 | 2.35 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 1.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.09851 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653023 -507.06261 -507.06261 12.891149 -0.92362261 -56.27672 95.873788 -507.06261 0 1653100 -507.06265 -507.06265 -1.1796022 -2.4417671 0.83135517 -1.9283947 -507.06265 0 1653200 -507.06265 -507.06265 -0.088305964 -0.071961498 -0.10600758 -0.08694881 -507.06265 0 1653300 -507.06265 -507.06265 0.0004983568 0.00069221181 0.00096196136 -0.00015910279 -507.06265 0 1653400 -507.06265 -507.06265 2.4299884e-06 2.2086755e-05 -2.5954572e-05 1.1157782e-05 -507.06265 0 1653500 -507.06265 -507.06265 2.0573998e-07 3.1472151e-07 5.9550615e-07 -2.9300773e-07 -507.06265 0 1653600 -507.06265 -507.06265 1.4579251e-08 1.1330452e-08 -9.9120352e-09 4.2319336e-08 -507.06265 0 1653700 -507.06265 -507.06265 5.3953296e-10 -2.6202471e-09 3.9009508e-09 3.3789519e-10 -507.06265 0 1653800 -507.06265 -507.06265 -1.9208698e-09 -1.5240122e-09 -2.4479082e-09 -1.7906888e-09 -507.06265 0 1653810 -507.06265 -507.06265 -3.7217854e-11 -1.1919301e-09 -1.7931177e-09 2.8733943e-09 -507.06265 0 Loop time of 1.23107 on 1 procs for 787 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.062607507 -507.062649319 -507.062649319 Force two-norm initial, final = 0.0913503 3.11646e-12 Force max component initial, final = 0.0758282 2.27263e-12 Final line search alpha, max atom move = 1 2.27263e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 88.90 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 1.15 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 2.27 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.08 Other | | 0.09342 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22270 ave 22270 max 22270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22270 Ave neighs/atom = 191.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653810 -507.06936 -507.06936 31.191837 99.214382 4.2003009 -9.8391702 -507.06936 0 1653900 -507.06938 -507.06938 -1.3240608 0.090637413 -1.4323014 -2.6305184 -507.06938 0 1654000 -507.06938 -507.06938 -0.34342112 -0.68477914 -1.102582 0.75709782 -507.06938 0 1654100 -507.06938 -507.06938 -0.052064072 -0.36898496 0.22484171 -0.012048971 -507.06938 0 1654200 -507.06938 -507.06938 0.0028526227 -0.00073389649 -2.1018755e-05 0.0093127834 -507.06938 0 1654300 -507.06938 -507.06938 7.5217937e-06 0.00011422513 -6.0264889e-05 -3.1394858e-05 -507.06938 0 1654400 -507.06938 -507.06938 2.678783e-06 1.4270329e-05 -1.2428661e-05 6.1946807e-06 -507.06938 0 1654500 -507.06938 -507.06938 2.8613608e-08 3.8882559e-08 1.5359872e-07 -1.0664045e-07 -507.06938 0 1654600 -507.06938 -507.06938 -1.3573357e-08 -2.8713316e-10 -6.8374994e-09 -3.359544e-08 -507.06938 0 1654623 -507.06938 -507.06938 7.0858725e-09 8.957244e-09 1.3010933e-08 -7.1055946e-10 -507.06938 0 Loop time of 1.50052 on 1 procs for 813 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.069358771 -507.0693761 -507.0693761 Force two-norm initial, final = 0.0814746 1.48356e-11 Force max component initial, final = 0.0784742 1.02913e-11 Final line search alpha, max atom move = 1 1.02913e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3 | 1.3 | 1.3 | 0.0 | 86.63 Neigh | 0.00613 | 0.00613 | 0.00613 | 0.0 | 0.41 Comm | 0.041055 | 0.041055 | 0.041055 | 0.0 | 2.74 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.07 Other | | 0.1521 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654623 -507.09555 -507.09555 34.093369 182.4276 57.3626 -137.5101 -507.09555 0 1654700 -507.09573 -507.09573 -16.332504 -19.014293 -17.375362 -12.607857 -507.09573 0 1654800 -507.09574 -507.09574 0.29127825 5.0065064 -0.035523181 -4.0971485 -507.09574 0 1654900 -507.09574 -507.09574 0.24248278 0.12598118 -0.78604758 1.3875147 -507.09574 0 1655000 -507.09574 -507.09574 0.15888726 0.11956789 -0.40125056 0.75834443 -507.09574 0 1655100 -507.09574 -507.09574 0.0085482477 0.017278022 0.0066074584 0.0017592626 -507.09574 0 1655200 -507.09574 -507.09574 0.0003010937 0.00014304693 0.00052636297 0.00023387118 -507.09574 0 1655300 -507.09574 -507.09574 8.6402008e-07 1.1885974e-06 9.4421859e-07 4.592442e-07 -507.09574 0 1655400 -507.09574 -507.09574 5.1619552e-10 -4.0964694e-09 -7.5316732e-09 1.3176729e-08 -507.09574 0 1655428 -507.09574 -507.09574 -4.2926496e-10 2.5954171e-09 -1.7637337e-09 -2.1194782e-09 -507.09574 0 Loop time of 1.1897 on 1 procs for 805 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 = -507.095553745 -507.095739477 -507.095739477 Force two-norm initial, final = 0.195581 8.73865e-12 Force max component initial, final = 0.144293 2.05267e-12 Final line search alpha, max atom move = 1 2.05267e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 85.34 Neigh | 0.017636 | 0.017636 | 0.017636 | 0.0 | 1.48 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 2.51 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.10 Other | | 0.1255 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655428 -507.14271 -507.14271 47.034805 316.03053 91.288821 -266.21494 -507.14271 0 1655500 -507.14324 -507.14324 0.79367313 -0.34741501 0.7040296 2.0244048 -507.14324 0 1655600 -507.14324 -507.14324 0.20840543 -0.13740033 0.39293899 0.36967762 -507.14324 0 1655700 -507.14324 -507.14324 1.1341012 1.1610496 2.2750223 -0.033768314 -507.14324 0 1655800 -507.14324 -507.14324 0.33300088 -0.20418788 0.9897355 0.21345501 -507.14324 0 1655900 -507.14324 -507.14324 -3.8102174e-05 7.2359996e-07 3.7482621e-05 -0.00015251274 -507.14324 0 1656000 -507.14324 -507.14324 -0.00032281314 -0.00041447232 -0.00074844933 0.00019448224 -507.14324 0 1656100 -507.14324 -507.14324 -1.0849115e-05 -1.5261884e-05 -4.9159349e-06 -1.2369527e-05 -507.14324 0 1656200 -507.14324 -507.14324 1.3728061e-07 2.2513621e-07 3.0276085e-07 -1.1605524e-07 -507.14324 0 1656295 -507.14324 -507.14324 -1.3470751e-08 -1.4555066e-08 -6.9547534e-09 -1.8902436e-08 -507.14324 0 Loop time of 1.18673 on 1 procs for 867 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 = -507.142706548 -507.143244752 -507.143244752 Force two-norm initial, final = 0.348669 1.99917e-11 Force max component initial, final = 0.249952 1.49506e-11 Final line search alpha, max atom move = 1 1.49506e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 85.69 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 2.10 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 3.66 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.09 Other | | 0.1002 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656295 -507.21011 -507.21011 56.494984 459.89778 102.97246 -393.38529 -507.21011 0 1656300 -507.21083 -507.21083 -184.41235 -235.7809 -110.76917 -206.68698 -507.21083 0 1656400 -507.21114 -507.21114 9.6605705 40.745824 -10.923635 -0.84047678 -507.21114 0 1656500 -507.21116 -507.21116 -2.7011017 -3.4040789 -0.31795753 -4.3812686 -507.21116 0 1656600 -507.21116 -507.21116 0.31282454 2.6819702 1.840375 -3.5838715 -507.21116 0 1656700 -507.21116 -507.21116 -0.10021385 -0.099997661 -0.12390796 -0.076735928 -507.21116 0 1656800 -507.21116 -507.21116 -0.019995148 -0.024558657 -0.022172687 -0.0132541 -507.21116 0 1656900 -507.21116 -507.21116 -4.8748291e-05 -9.220306e-05 9.4792053e-05 -0.00014883387 -507.21116 0 1657000 -507.21116 -507.21116 -3.9712145e-08 -2.5484777e-08 -3.9235462e-08 -5.4416195e-08 -507.21116 0 1657100 -507.21116 -507.21116 -4.048766e-08 -1.0813513e-07 1.4529715e-07 -1.58625e-07 -507.21116 0 1657197 -507.21116 -507.21116 1.6322478e-09 5.734678e-09 -1.58351e-09 7.4557547e-10 -507.21116 0 Loop time of 1.91417 on 1 procs for 902 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 = -507.21010993 -507.211164264 -507.211164264 Force two-norm initial, final = 0.503835 5.1216e-12 Force max component initial, final = 0.363699 4.53396e-12 Final line search alpha, max atom move = 1 4.53396e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6006 | 1.6006 | 1.6006 | 0.0 | 83.62 Neigh | 0.095143 | 0.095143 | 0.095143 | 0.0 | 4.97 Comm | 0.084698 | 0.084698 | 0.084698 | 0.0 | 4.42 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.05 Other | | 0.1326 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 103 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 : 1657197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657197 -507.29551 -507.29551 50.156356 565.62918 107.41268 -522.57279 -507.29551 0 1657200 -507.29586 -507.29586 -279.02545 -572.76252 411.57935 -675.89318 -507.29586 0 1657300 -507.29724 -507.29724 5.2848505 -3.1086705 6.5361015 12.42712 -507.29724 0 1657400 -507.29724 -507.29724 -5.2383539 -9.6997213 -0.33683605 -5.6785045 -507.29724 0 1657500 -507.29724 -507.29724 -0.14864771 -0.18413173 -0.27438739 0.012575993 -507.29724 0 1657600 -507.29724 -507.29724 0.42609037 0.59311449 0.39249712 0.29265951 -507.29724 0 1657700 -507.29724 -507.29724 0.049734389 0.032086046 0.13136944 -0.014252315 -507.29724 0 1657800 -507.29724 -507.29724 0.11547536 0.10424765 0.15307978 0.089098643 -507.29724 0 1657900 -507.29724 -507.29724 0.0019579259 0.019601377 -0.0098089961 -0.0039186033 -507.29724 0 1658000 -507.29724 -507.29724 -3.5084439e-05 0.0002878776 7.090726e-05 -0.00046403817 -507.29724 0 1658100 -507.29724 -507.29724 1.2229856e-07 -3.6716336e-06 -3.0145287e-06 7.0530579e-06 -507.29724 0 1658200 -507.29724 -507.29724 -6.4741346e-09 -5.7288688e-08 3.0202256e-08 7.6640285e-09 -507.29724 0 1658300 -507.29724 -507.29724 1.0565962e-08 9.4275602e-10 6.5339434e-09 2.4221185e-08 -507.29724 0 1658330 -507.29724 -507.29724 3.0590271e-09 6.5589261e-09 1.1709518e-09 1.4472033e-09 -507.29724 0 Loop time of 1.96662 on 1 procs for 1133 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.295507473 -507.297242253 -507.297242253 Force two-norm initial, final = 0.638297 6.29336e-12 Force max component initial, final = 0.44725 5.18451e-12 Final line search alpha, max atom move = 1 5.18451e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 88.27 Neigh | 0.033455 | 0.033455 | 0.033455 | 0.0 | 1.70 Comm | 0.060511 | 0.060511 | 0.060511 | 0.0 | 3.08 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.06 Other | | 0.1352 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658330 -507.39618 -507.39618 17.440928 613.23653 106.46248 -667.37622 -507.39618 0 1658400 -507.39875 -507.39875 -4.1288447 18.828453 -44.815366 13.600379 -507.39875 0 1658500 -507.39881 -507.39881 3.8955278 -0.15339659 5.9937159 5.846264 -507.39881 0 1658600 -507.39881 -507.39881 -3.0992483 -4.9293931 -5.6819029 1.313551 -507.39881 0 1658700 -507.39881 -507.39881 0.1063826 0.15887521 0.12287776 0.037394835 -507.39881 0 1658800 -507.39881 -507.39881 0.0037582912 0.021320824 -0.048949957 0.038904007 -507.39881 0 1658900 -507.39881 -507.39881 -0.0041695067 -0.01102875 0.010604033 -0.012083802 -507.39881 0 1659000 -507.39881 -507.39881 -0.00011291294 -5.5187339e-05 -0.00017259513 -0.00011095636 -507.39881 0 1659100 -507.39881 -507.39881 -1.0545935e-06 -9.8256577e-07 -9.0188998e-07 -1.2793248e-06 -507.39881 0 1659200 -507.39881 -507.39881 7.4137921e-10 4.0080958e-09 -9.5913029e-09 7.8073447e-09 -507.39881 0 1659269 -507.39881 -507.39881 6.8499145e-10 1.2051009e-10 6.2111461e-10 1.3133497e-09 -507.39881 0 Loop time of 1.15771 on 1 procs for 939 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 = -507.396178588 -507.398812625 -507.398812625 Force two-norm initial, final = 0.751173 1.77255e-12 Force max component initial, final = 0.527609 1.03839e-12 Final line search alpha, max atom move = 1 1.03839e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94403 | 0.94403 | 0.94403 | 0.0 | 81.54 Neigh | 0.056113 | 0.056113 | 0.056113 | 0.0 | 4.85 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 2.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.08 Other | | 0.1267 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659269 -507.51011 -507.51011 -57.856767 592.54781 93.879015 -859.99713 -507.51011 0 1659300 -507.51373 -507.51373 43.679948 63.538803 4.5111745 62.989868 -507.51373 0 1659400 -507.51406 -507.51406 2.7322895 18.9423 -5.9846849 -4.7607465 -507.51406 0 1659500 -507.51406 -507.51406 -0.064357722 -0.5516552 0.23369938 0.12488265 -507.51406 0 1659600 -507.51406 -507.51406 -0.040661501 0.023589945 -0.16657161 0.020997163 -507.51406 0 1659700 -507.51406 -507.51406 -3.4779265e-06 0.00010336169 -0.000101473 -1.232247e-05 -507.51406 0 1659800 -507.51406 -507.51406 1.0375517e-06 1.1369523e-06 1.4458008e-06 5.2990191e-07 -507.51406 0 1659900 -507.51406 -507.51406 7.6405086e-10 4.664505e-09 2.9157285e-09 -5.2880809e-09 -507.51406 0 1660000 -507.51406 -507.51406 5.1040292e-09 2.9873103e-09 1.2289721e-08 3.5056087e-11 -507.51406 0 1660004 -507.51406 -507.51406 2.1338812e-09 1.8192775e-09 7.3192355e-09 -2.7368693e-09 -507.51406 0 Loop time of 1.39069 on 1 procs for 735 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.510106349 -507.514061321 -507.514061321 Force two-norm initial, final = 0.865584 6.58652e-12 Force max component initial, final = 0.679739 5.7839e-12 Final line search alpha, max atom move = 1 5.7839e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 88.00 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.36 Comm | 0.035857 | 0.035857 | 0.035857 | 0.0 | 2.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.09713 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660004 -507.63738 -507.63738 -184.0699 484.8369 59.433218 -1096.4798 -507.63738 0 1660100 -507.64301 -507.64301 -38.155676 -62.844353 -42.107 -9.5156768 -507.64301 0 1660200 -507.64304 -507.64304 0.63309838 1.0792528 -1.3654889 2.1855313 -507.64304 0 1660300 -507.64304 -507.64304 -1.3995993 2.3757559 -7.5883729 1.013819 -507.64304 0 1660400 -507.64305 -507.64305 0.01101476 0.16252288 -0.073793005 -0.055685593 -507.64305 0 1660500 -507.64305 -507.64305 -0.0048011364 -0.016920038 0.011284551 -0.0087679227 -507.64305 0 1660600 -507.64305 -507.64305 -0.0061701078 0.001915308 -0.013650657 -0.0067749749 -507.64305 0 1660700 -507.64305 -507.64305 -0.0019909245 -0.0007499147 -0.0021987267 -0.003024132 -507.64305 0 1660800 -507.64305 -507.64305 7.5493502e-08 6.6239494e-08 1.1263462e-07 4.760639e-08 -507.64305 0 1660900 -507.64305 -507.64305 -1.1589757e-08 2.9200661e-09 -2.8645253e-08 -9.0440848e-09 -507.64305 0 1661000 -507.64305 -507.64305 3.423304e-08 5.2766855e-08 1.6571115e-08 3.3361151e-08 -507.64305 0 1661100 -507.64305 -507.64305 5.0131941e-10 1.2386831e-10 1.35458e-09 2.5509958e-11 -507.64305 0 1661116 -507.64305 -507.64305 1.8336378e-09 5.4649234e-11 3.0249546e-09 2.4213097e-09 -507.64305 0 Loop time of 1.82856 on 1 procs for 1112 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 = -507.637380666 -507.643045066 -507.643045066 Force two-norm initial, final = 0.992725 3.44045e-12 Force max component initial, final = 0.866396 2.38947e-12 Final line search alpha, max atom move = 1 2.38947e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 85.08 Neigh | 0.062566 | 0.062566 | 0.062566 | 0.0 | 3.42 Comm | 0.036885 | 0.036885 | 0.036885 | 0.0 | 2.02 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.013428 | 0.013428 | 0.013428 | 0.0 | 0.73 Other | | 0.1598 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661116 -507.77746 -507.77746 -225.04495 410.86841 61.679927 -1147.6832 -507.77746 0 1661200 -507.78274 -507.78274 -1.8971015 -2.2069977 -19.807481 16.323174 -507.78274 0 1661300 -507.78278 -507.78278 1.3385096 -1.5027836 1.955905 3.5624072 -507.78278 0 1661400 -507.78278 -507.78278 1.9155036 0.4399255 2.4220706 2.8845146 -507.78278 0 1661500 -507.78278 -507.78278 -2.1920877 -2.5143169 -1.4123501 -2.6495961 -507.78278 0 1661600 -507.78278 -507.78278 -0.13564258 0.068699889 -0.15472732 -0.32090032 -507.78278 0 1661700 -507.78278 -507.78278 -1.876173e-06 1.3844008e-05 -2.3012103e-07 -1.9242406e-05 -507.78278 0 1661800 -507.78278 -507.78278 1.3952744e-08 -1.0322448e-06 2.1014365e-07 8.6395942e-07 -507.78278 0 1661900 -507.78278 -507.78278 1.9936327e-09 -6.6744985e-09 9.6025607e-09 3.0528359e-09 -507.78278 0 1661935 -507.78278 -507.78278 3.0459971e-09 3.5739348e-10 3.5505926e-09 5.2300051e-09 -507.78278 0 Loop time of 1.91825 on 1 procs for 819 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 = -507.777455092 -507.782779396 -507.782779396 Force two-norm initial, final = 1.00844 5.19649e-12 Force max component initial, final = 0.906502 4.13145e-12 Final line search alpha, max atom move = 1 4.13145e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 87.86 Neigh | 0.043988 | 0.043988 | 0.043988 | 0.0 | 2.29 Comm | 0.052558 | 0.052558 | 0.052558 | 0.0 | 2.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.05 Other | | 0.1352 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661935 -507.918 -507.918 -155.79343 397.67017 122.61331 -987.66378 -507.918 0 1662000 -507.92151 -507.92151 -6.0993173 -4.8478235 -15.316865 1.8667369 -507.92151 0 1662100 -507.92157 -507.92157 -0.18828474 -1.4274976 -0.94010992 1.8027533 -507.92157 0 1662200 -507.92157 -507.92157 0.19090486 0.12871447 -0.16834377 0.61234388 -507.92157 0 1662300 -507.92157 -507.92157 0.00026112652 -0.00035201054 0.00044748001 0.00068791009 -507.92157 0 1662400 -507.92157 -507.92157 7.8979249e-07 5.9412796e-05 -5.1352876e-05 -5.6905421e-06 -507.92157 0 1662500 -507.92157 -507.92157 -6.4340973e-08 2.4110704e-07 3.0646854e-07 -7.405985e-07 -507.92157 0 1662516 -507.92157 -507.92157 2.5700917e-08 2.0830353e-08 3.7040833e-08 1.9231566e-08 -507.92157 0 Loop time of 1.02369 on 1 procs for 581 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.917998702 -507.921570298 -507.921570298 Force two-norm initial, final = 0.882718 4.1456e-11 Force max component initial, final = 0.779859 2.9242e-11 Final line search alpha, max atom move = 1 2.9242e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86309 | 0.86309 | 0.86309 | 0.0 | 84.31 Neigh | 0.03472 | 0.03472 | 0.03472 | 0.0 | 3.39 Comm | 0.0312 | 0.0312 | 0.0312 | 0.0 | 3.05 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.09396 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662516 -508.04721 -508.04721 -175.08402 265.92471 155.8576 -947.03438 -508.04721 0 1662600 -508.05031 -508.05031 -3.1807271 -9.3421316 -16.38209 16.18204 -508.05031 0 1662700 -508.05035 -508.05035 -0.14349124 1.8362525 -2.7275581 0.46083192 -508.05035 0 1662800 -508.05035 -508.05035 0.038076109 -0.072996928 0.076650615 0.11057464 -508.05035 0 1662900 -508.05035 -508.05035 0.00015742775 0.00030218028 0.00017519904 -5.0960837e-06 -508.05035 0 1663000 -508.05035 -508.05035 1.0869929e-07 1.7683528e-08 1.3876019e-07 1.6965414e-07 -508.05035 0 1663100 -508.05035 -508.05035 2.3151262e-08 5.6706193e-09 5.4209809e-08 9.573358e-09 -508.05035 0 1663180 -508.05035 -508.05035 -4.4869577e-09 -1.0383641e-08 -5.5278358e-10 -2.5244489e-09 -508.05035 0 Loop time of 0.973534 on 1 procs for 664 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 = -508.04721103 -508.050346786 -508.050346786 Force two-norm initial, final = 0.820264 8.61796e-12 Force max component initial, final = 0.74763 8.19465e-12 Final line search alpha, max atom move = 1 8.19465e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74563 | 0.74563 | 0.74563 | 0.0 | 76.59 Neigh | 0.13466 | 0.13466 | 0.13466 | 0.0 | 13.83 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.07 Other | | 0.07092 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663180 -508.16271 -508.16271 -285.59296 -4.004628 151.09033 -1003.8646 -508.16271 0 1663200 -508.16549 -508.16549 138.30426 84.914524 43.515595 286.48267 -508.16549 0 1663300 -508.16608 -508.16608 -19.459016 -13.598115 -15.728954 -29.049979 -508.16608 0 1663400 -508.16611 -508.16611 -0.93188784 -0.91510155 -2.0271544 0.14659244 -508.16611 0 1663500 -508.16611 -508.16611 0.21792443 0.83905769 0.57720679 -0.7624912 -508.16611 0 1663600 -508.16611 -508.16611 -0.026812932 -0.061726979 -0.053735026 0.035023208 -508.16611 0 1663700 -508.16611 -508.16611 -0.02389971 0.024533263 -0.012075726 -0.084156665 -508.16611 0 1663800 -508.16611 -508.16611 -0.03359708 0.02577549 -0.10142928 -0.025137451 -508.16611 0 1663900 -508.16611 -508.16611 0.063355388 0.084351631 0.058249726 0.047464806 -508.16611 0 1664000 -508.16611 -508.16611 -9.8486974e-08 -2.7630338e-07 -2.5624764e-06 2.5433189e-06 -508.16611 0 1664100 -508.16611 -508.16611 -1.8350624e-09 9.5246661e-09 -2.0304365e-10 -1.482681e-08 -508.16611 0 1664120 -508.16611 -508.16611 1.0318013e-09 -3.7277481e-09 2.1604775e-09 4.6626746e-09 -508.16611 0 Loop time of 1.15392 on 1 procs for 940 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 = -508.162705436 -508.16610998 -508.16610998 Force two-norm initial, final = 0.835974 5.83139e-12 Force max component initial, final = 0.792348 3.68064e-12 Final line search alpha, max atom move = 1 3.68064e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94099 | 0.94099 | 0.94099 | 0.0 | 81.55 Neigh | 0.06673 | 0.06673 | 0.06673 | 0.0 | 5.78 Comm | 0.03079 | 0.03079 | 0.03079 | 0.0 | 2.67 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.08 Other | | 0.1142 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664120 -508.26362 -508.26362 -342.53861 -279.26384 194.61265 -942.96463 -508.26362 0 1664200 -508.26636 -508.26636 -20.995557 -12.365915 -26.926301 -23.694455 -508.26636 0 1664300 -508.26641 -508.26641 -3.6772678 -0.018233101 -5.2990948 -5.7144754 -508.26641 0 1664400 -508.26641 -508.26641 -0.023772309 -0.39280631 0.54436136 -0.22287198 -508.26641 0 1664500 -508.26641 -508.26641 -0.28079804 -0.33531425 -0.28833955 -0.21874033 -508.26641 0 1664600 -508.26641 -508.26641 -0.0012964874 -0.0011881761 -0.0012955186 -0.0014057674 -508.26641 0 1664700 -508.26641 -508.26641 -1.1990672e-05 -1.1185885e-05 -9.3923644e-06 -1.5393767e-05 -508.26641 0 1664800 -508.26641 -508.26641 -1.4639915e-09 1.7738051e-08 2.0157901e-08 -4.2287927e-08 -508.26641 0 1664900 -508.26641 -508.26641 -7.8338372e-09 -7.0018852e-09 -1.0429894e-10 -1.6395328e-08 -508.26641 0 1664907 -508.26641 -508.26641 -9.2542766e-09 -1.1145902e-08 -1.0266848e-08 -6.3500799e-09 -508.26641 0 Loop time of 0.886659 on 1 procs for 787 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 = -508.263620533 -508.266409394 -508.266409394 Force two-norm initial, final = 0.819887 1.30808e-11 Force max component initial, final = 0.7441 8.79377e-12 Final line search alpha, max atom move = 1 8.79377e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75123 | 0.75123 | 0.75123 | 0.0 | 84.73 Neigh | 0.040335 | 0.040335 | 0.040335 | 0.0 | 4.55 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 2.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.09 Other | | 0.06942 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 87 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 : 1664907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664907 -508.34334 -508.34334 -275.35798 -473.33011 304.92948 -657.67331 -508.34334 0 1665000 -508.3446 -508.3446 -11.252125 -10.215494 -16.195234 -7.3456459 -508.3446 0 1665100 -508.3446 -508.3446 -3.1050005 -5.1063574 -4.2530285 0.044384262 -508.3446 0 1665200 -508.34461 -508.34461 0.59011035 -0.3193467 1.8923081 0.19736965 -508.34461 0 1665300 -508.34461 -508.34461 6.0960761e-05 4.6380169e-08 0.00060163051 -0.00041879461 -508.34461 0 1665400 -508.34461 -508.34461 -9.244443e-07 -9.3478096e-06 -3.0926748e-06 9.6671515e-06 -508.34461 0 1665410 -508.34461 -508.34461 -3.8689377e-07 1.7993942e-06 1.4026112e-06 -4.3626868e-06 -508.34461 0 Loop time of 0.942801 on 1 procs for 503 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.343339785 -508.344607534 -508.344607534 Force two-norm initial, final = 0.697792 4.85381e-09 Force max component initial, final = 0.518848 3.44188e-09 Final line search alpha, max atom move = 1 3.44188e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81281 | 0.81281 | 0.81281 | 0.0 | 86.21 Neigh | 0.050451 | 0.050451 | 0.050451 | 0.0 | 5.35 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 1.90 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.06103 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665410 -508.39385 -508.39385 -147.94431 -566.50136 403.22082 -280.5524 -508.39385 0 1665500 -508.39414 -508.39414 -11.305357 -7.0730309 -26.061953 -0.78108806 -508.39414 0 1665600 -508.39415 -508.39415 -3.5930698 -2.9389282 -2.6042389 -5.2360422 -508.39415 0 1665700 -508.39415 -508.39415 4.2237577 3.8483071 -0.41216072 9.2351267 -508.39415 0 1665800 -508.39415 -508.39415 -0.063161357 0.16237573 -0.30532031 -0.046539496 -508.39415 0 1665900 -508.39415 -508.39415 1.3910919e-05 3.1582439e-05 -1.35666e-05 2.3716917e-05 -508.39415 0 1666000 -508.39415 -508.39415 -8.2503039e-06 -4.8818756e-06 -6.1814933e-06 -1.3687543e-05 -508.39415 0 1666100 -508.39415 -508.39415 -2.4892231e-09 -8.1605139e-09 -4.0700258e-08 4.1393103e-08 -508.39415 0 1666146 -508.39415 -508.39415 3.4404996e-09 8.2332663e-09 8.3408327e-12 2.0798916e-09 -508.39415 0 Loop time of 0.849477 on 1 procs for 736 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 = -508.393848622 -508.394151487 -508.394151487 Force two-norm initial, final = 0.594156 9.3209e-12 Force max component initial, final = 0.446844 6.49529e-12 Final line search alpha, max atom move = 1 6.49529e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 83.25 Neigh | 0.048866 | 0.048866 | 0.048866 | 0.0 | 5.75 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 2.93 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.06765 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666146 -508.4122 -508.4122 -4.294625 -553.69601 463.66896 77.143173 -508.4122 0 1666200 -508.41237 -508.41237 3.9095376 15.643232 -5.0552427 1.140624 -508.41237 0 1666300 -508.41237 -508.41237 3.1517139 3.8870183 2.4228906 3.1452328 -508.41237 0 1666400 -508.41237 -508.41237 -0.73994195 -0.50001286 -0.70877038 -1.0110426 -508.41237 0 1666500 -508.41237 -508.41237 0.015839654 0.029925258 0.0041554159 0.013438289 -508.41237 0 1666600 -508.41237 -508.41237 -0.0008196636 -0.00078269001 -0.0014536738 -0.00022262696 -508.41237 0 1666700 -508.41237 -508.41237 -2.3077859e-07 -2.9918797e-07 -4.8072861e-07 8.7580816e-08 -508.41237 0 1666800 -508.41237 -508.41237 -3.253932e-08 -3.8995732e-08 -5.455948e-10 -5.8076632e-08 -508.41237 0 1666807 -508.41237 -508.41237 2.886761e-09 -3.4543485e-09 9.2594317e-09 2.8551999e-09 -508.41237 0 Loop time of 0.802821 on 1 procs for 661 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 = -508.412198551 -508.412368376 -508.412368376 Force two-norm initial, final = 0.574041 1.31681e-11 Force max component initial, final = 0.436706 7.3012e-12 Final line search alpha, max atom move = 1 7.3012e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68592 | 0.68592 | 0.68592 | 0.0 | 85.44 Neigh | 0.0047841 | 0.0047841 | 0.0047841 | 0.0 | 0.60 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 2.38 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.09209 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666807 -508.39969 -508.39969 103.90385 -502.0727 492.64637 321.13787 -508.39969 0 1666900 -508.40011 -508.40011 -4.7721641 1.9500784 -8.6960743 -7.5704964 -508.40011 0 1667000 -508.40011 -508.40011 -0.5218803 -0.59331771 -0.5446389 -0.42768428 -508.40011 0 1667100 -508.40011 -508.40011 0.013621107 -0.072778204 -0.055882859 0.16952438 -508.40011 0 1667200 -508.40011 -508.40011 -0.12387082 -0.16406587 -0.17717555 -0.030371048 -508.40011 0 1667300 -508.40011 -508.40011 0.02606208 0.026678284 0.021496477 0.030011479 -508.40011 0 1667400 -508.40011 -508.40011 -0.00051145899 0.00041896051 -0.00031708899 -0.0016362485 -508.40011 0 1667500 -508.40011 -508.40011 -3.3175226e-07 -1.1604311e-05 -2.4158498e-05 3.4767552e-05 -508.40011 0 1667600 -508.40011 -508.40011 7.206176e-09 -1.1053588e-08 -2.4267115e-08 5.6939231e-08 -508.40011 0 1667700 -508.40011 -508.40011 6.5012414e-08 3.3925977e-08 9.1427259e-08 6.9684006e-08 -508.40011 0 1667800 -508.40011 -508.40011 1.1234873e-08 -1.9960422e-08 1.2080812e-08 4.1584227e-08 -508.40011 0 1667846 -508.40011 -508.40011 -2.0399079e-09 -1.270922e-09 -3.266316e-09 -1.5824856e-09 -508.40011 0 Loop time of 1.50563 on 1 procs for 1039 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 = -508.399694652 -508.400105998 -508.400105998 Force two-norm initial, final = 0.615022 5.86164e-12 Force max component initial, final = 0.395989 2.57571e-12 Final line search alpha, max atom move = 1 2.57571e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 89.62 Neigh | 0.013007 | 0.013007 | 0.013007 | 0.0 | 0.86 Comm | 0.041234 | 0.041234 | 0.041234 | 0.0 | 2.74 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.08 Other | | 0.1008 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667846 -508.44836 -508.44836 -157.10691 -64.682462 -38.253871 -368.38439 -508.44836 0 1667900 -508.44865 -508.44865 4.0230273 4.6043152 3.4071693 4.0575973 -508.44865 0 1668000 -508.44866 -508.44866 -0.52649073 -0.23958133 -0.75503187 -0.58485898 -508.44866 0 1668100 -508.44866 -508.44866 -0.34143387 -0.41117389 -0.29435531 -0.31877242 -508.44866 0 1668200 -508.44866 -508.44866 -0.048593343 -0.083752153 -0.050772772 -0.011255103 -508.44866 0 1668300 -508.44866 -508.44866 -0.0022888102 0.00013753785 -0.0012281363 -0.0057758322 -508.44866 0 1668400 -508.44866 -508.44866 -0.0057928729 -0.0020707506 -0.015651891 0.00034402239 -508.44866 0 1668500 -508.44866 -508.44866 -0.00015692519 -0.00012112555 -0.00020372464 -0.00014592537 -508.44866 0 1668600 -508.44866 -508.44866 -4.0544964e-07 -4.0854143e-07 -1.9332191e-07 -6.1448558e-07 -508.44866 0 1668692 -508.44866 -508.44866 -1.7928337e-09 -4.9004264e-09 -2.6332895e-09 2.1552148e-09 -508.44866 0 Loop time of 1.15617 on 1 procs for 846 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 = -508.448357362 -508.448659219 -508.448659219 Force two-norm initial, final = 0.304757 1.099e-11 Force max component initial, final = 0.290565 3.86488e-12 Final line search alpha, max atom move = 1 3.86488e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 87.30 Neigh | 0.034693 | 0.034693 | 0.034693 | 0.0 | 3.00 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.15 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.08 Other | | 0.08626 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668692 -508.40872 -508.40872 149.83877 -456.80514 533.49751 372.82396 -508.40872 0 1668700 -508.40905 -508.40905 7.626657 24.987013 -17.007525 14.900483 -508.40905 0 1668800 -508.40914 -508.40914 -1.0616462 0.20108146 -0.82390533 -2.5621148 -508.40914 0 1668900 -508.40914 -508.40914 0.039715182 0.24161958 0.13383435 -0.25630838 -508.40914 0 1669000 -508.40914 -508.40914 0.0095073713 0.091479956 0.40440277 -0.46736061 -508.40914 0 1669100 -508.40914 -508.40914 0.0019346811 -0.016008658 -0.0051225399 0.026935241 -508.40914 0 1669200 -508.40914 -508.40914 0.00013613805 0.00019530367 0.00034596335 -0.00013285286 -508.40914 0 1669300 -508.40914 -508.40914 4.4150297e-06 4.5793137e-06 3.1949386e-06 5.4708369e-06 -508.40914 0 1669400 -508.40914 -508.40914 8.0799647e-09 1.2784726e-07 -4.8717025e-08 -5.4890341e-08 -508.40914 0 1669402 -508.40914 -508.40914 5.4062995e-09 3.988973e-09 5.6896349e-09 6.5402905e-09 -508.40914 0 Loop time of 0.913706 on 1 procs for 710 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 = -508.408717331 -508.409144686 -508.409144686 Force two-norm initial, final = 0.631872 1.55192e-11 Force max component initial, final = 0.420762 5.15811e-12 Final line search alpha, max atom move = 1 5.15811e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77939 | 0.77939 | 0.77939 | 0.0 | 85.30 Neigh | 0.0099273 | 0.0099273 | 0.0099273 | 0.0 | 1.09 Comm | 0.048746 | 0.048746 | 0.048746 | 0.0 | 5.33 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.08 Other | | 0.07475 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669402 -508.34292 -508.34292 164.15142 -439.65531 527.61288 404.4967 -508.34292 0 1669500 -508.34336 -508.34336 3.013084 4.0579927 3.4972875 1.483972 -508.34336 0 1669600 -508.34336 -508.34336 0.0027726846 0.16779718 -0.21744792 0.057968796 -508.34336 0 1669700 -508.34336 -508.34336 -0.0039881802 -0.0036146567 -0.004744181 -0.0036057029 -508.34336 0 1669800 -508.34336 -508.34336 -4.5733389e-05 -0.0001066897 -8.4306913e-05 5.379644e-05 -508.34336 0 1669900 -508.34336 -508.34336 2.9150597e-08 5.2476149e-08 3.0118451e-08 4.8571907e-09 -508.34336 0 1669971 -508.34336 -508.34336 3.2710817e-09 2.0780214e-08 -9.7922281e-09 -1.1747406e-09 -508.34336 0 Loop time of 0.829561 on 1 procs for 569 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 = -508.342924609 -508.343357579 -508.343357579 Force two-norm initial, final = 0.633175 1.91742e-11 Force max component initial, final = 0.416155 1.63961e-11 Final line search alpha, max atom move = 1 1.63961e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74728 | 0.74728 | 0.74728 | 0.0 | 90.08 Neigh | 0.013588 | 0.013588 | 0.013588 | 0.0 | 1.64 Comm | 0.017158 | 0.017158 | 0.017158 | 0.0 | 2.07 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.05086 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669971 -508.25761 -508.25761 205.62094 -356.78829 497.72883 475.92229 -508.25761 0 1670000 -508.25816 -508.25816 -35.71362 -118.76025 -2.2765095 13.895897 -508.25816 0 1670100 -508.2582 -508.2582 -1.047812 -1.1215394 -2.3342343 0.31233757 -508.2582 0 1670200 -508.2582 -508.2582 -0.79863717 -0.35576525 -2.8910268 0.85088058 -508.2582 0 1670300 -508.2582 -508.2582 -0.8814502 0.12464792 -1.5678013 -1.2011972 -508.2582 0 1670400 -508.2582 -508.2582 0.018045337 0.025921987 -0.011743184 0.039957209 -508.2582 0 1670500 -508.2582 -508.2582 -4.3836336e-05 0.00036293927 0.00025068128 -0.00074512957 -508.2582 0 1670600 -508.2582 -508.2582 -1.6408406e-06 -3.0338364e-06 -7.4128976e-07 -1.1473956e-06 -508.2582 0 1670700 -508.2582 -508.2582 1.9305095e-09 7.9237839e-09 -1.8008419e-09 -3.3141341e-10 -508.2582 0 1670718 -508.2582 -508.2582 -7.3558423e-09 -3.7500422e-09 -6.3024344e-09 -1.201505e-08 -508.2582 0 Loop time of 1.23711 on 1 procs for 747 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 = -508.257610221 -508.258200934 -508.258200934 Force two-norm initial, final = 0.618803 1.27558e-11 Force max component initial, final = 0.392621 9.47765e-12 Final line search alpha, max atom move = 1 9.47765e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 86.99 Neigh | 0.012071 | 0.012071 | 0.012071 | 0.0 | 0.98 Comm | 0.065474 | 0.065474 | 0.065474 | 0.0 | 5.29 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.0825 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670718 -508.16645 -508.16645 324.85951 -124.96609 441.42975 658.11488 -508.16645 0 1670800 -508.16775 -508.16775 7.2538897 2.0992929 -9.7018663 29.364243 -508.16775 0 1670900 -508.16777 -508.16777 -0.030091919 -2.2558704 -1.6063273 3.771922 -508.16777 0 1671000 -508.16777 -508.16777 1.1859984 0.24097484 0.37143048 2.9455898 -508.16777 0 1671100 -508.16777 -508.16777 -0.77384628 -1.1052749 -0.1003373 -1.1159267 -508.16777 0 1671200 -508.16777 -508.16777 -0.0037275762 0.00072792278 -0.024478089 0.012567438 -508.16777 0 1671300 -508.16777 -508.16777 -4.8371706e-05 0.00041146767 -9.0026471e-05 -0.00046655632 -508.16777 0 1671400 -508.16777 -508.16777 -4.1428206e-06 -2.6019303e-06 -2.9851973e-06 -6.8413341e-06 -508.16777 0 1671500 -508.16777 -508.16777 -5.6572942e-09 2.8582495e-08 -6.146274e-08 1.5908362e-08 -508.16777 0 1671600 -508.16777 -508.16777 1.956689e-08 1.2271782e-08 1.7646691e-08 2.8782196e-08 -508.16777 0 1671614 -508.16777 -508.16777 7.2572194e-09 9.0823523e-09 7.7881651e-09 4.9011407e-09 -508.16777 0 Loop time of 1.25878 on 1 procs for 896 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.166447893 -508.167766891 -508.167766891 Force two-norm initial, final = 0.649804 1.3098e-11 Force max component initial, final = 0.519203 7.16757e-12 Final line search alpha, max atom move = 1 7.16757e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 84.01 Neigh | 0.057117 | 0.057117 | 0.057117 | 0.0 | 4.54 Comm | 0.03607 | 0.03607 | 0.03607 | 0.0 | 2.87 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.07 Other | | 0.107 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 119 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 : 1671614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671614 -508.08741 -508.08741 375.96471 60.175473 358.39995 709.31869 -508.08741 0 1671700 -508.08907 -508.08907 -4.7986815 1.4087296 -0.81191117 -14.992863 -508.08907 0 1671800 -508.08911 -508.08911 -1.9820801 -1.272562 -3.8345923 -0.8390858 -508.08911 0 1671900 -508.08911 -508.08911 -0.45982818 0.27432066 -2.094731 0.44092578 -508.08911 0 1672000 -508.08911 -508.08911 -0.0022538495 -0.086508561 0.050448194 0.029298818 -508.08911 0 1672100 -508.08911 -508.08911 0.0018958425 -0.0034472465 0.006053034 0.0030817402 -508.08911 0 1672200 -508.08911 -508.08911 2.7283637e-06 3.5659964e-06 3.8832151e-06 7.358795e-07 -508.08911 0 1672300 -508.08911 -508.08911 -1.9447506e-09 -3.0713503e-09 -1.3491965e-08 1.0729064e-08 -508.08911 0 1672400 -508.08911 -508.08911 -3.8629607e-08 -3.2973326e-08 -3.0160063e-08 -5.2755431e-08 -508.08911 0 1672500 -508.08911 -508.08911 7.3804784e-09 1.3128717e-08 -5.2213068e-10 9.5348491e-09 -508.08911 0 1672505 -508.08911 -508.08911 -5.6895372e-09 -6.7570378e-09 -8.352902e-09 -1.9586719e-09 -508.08911 0 Loop time of 1.10077 on 1 procs for 891 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 = -508.087407108 -508.089113018 -508.089113018 Force two-norm initial, final = 0.651019 1.03514e-11 Force max component initial, final = 0.559725 6.59279e-12 Final line search alpha, max atom move = 1 6.59279e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9226 | 0.9226 | 0.9226 | 0.0 | 83.81 Neigh | 0.054548 | 0.054548 | 0.054548 | 0.0 | 4.96 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 2.59 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.09397 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672505 -508.02832 -508.02832 257.92901 14.541533 251.30835 507.93715 -508.02832 0 1672600 -508.02923 -508.02923 1.5789453 -4.3507915 2.5326912 6.5549361 -508.02923 0 1672700 -508.02924 -508.02924 0.59312743 1.9688708 -1.0987825 0.90929402 -508.02924 0 1672800 -508.02924 -508.02924 1.1522696 0.013368231 2.8877527 0.55568792 -508.02924 0 1672900 -508.02924 -508.02924 0.085380213 0.13060333 0.091655628 0.033881677 -508.02924 0 1673000 -508.02924 -508.02924 0.0011905193 0.00093023513 0.0012434522 0.0013978707 -508.02924 0 1673100 -508.02924 -508.02924 2.4913287e-06 -2.8863097e-05 -7.0769756e-06 4.3414058e-05 -508.02924 0 1673200 -508.02924 -508.02924 2.1420861e-08 -2.321482e-08 1.3963209e-07 -5.2154687e-08 -508.02924 0 1673300 -508.02924 -508.02924 -1.2278654e-09 -9.0306338e-09 1.0646922e-08 -5.299884e-09 -508.02924 0 1673333 -508.02924 -508.02924 -8.0714702e-09 -7.8126285e-09 -2.1667649e-09 -1.4235017e-08 -508.02924 0 Loop time of 1.40372 on 1 procs for 828 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 = -508.028315401 -508.029242875 -508.029242875 Force two-norm initial, final = 0.46377 1.40187e-11 Force max component initial, final = 0.400927 1.12365e-11 Final line search alpha, max atom move = 1 1.12365e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 88.62 Neigh | 0.057594 | 0.057594 | 0.057594 | 0.0 | 4.10 Comm | 0.025843 | 0.025843 | 0.025843 | 0.0 | 1.84 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.07 Other | | 0.07524 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673333 -507.98833 -507.98833 110.38412 -69.080483 136.28792 263.94493 -507.98833 0 1673400 -507.98859 -507.98859 7.1413627 12.370984 8.1979278 0.85517672 -507.98859 0 1673500 -507.98859 -507.98859 1.7817229 0.12987015 0.36480598 4.8504926 -507.98859 0 1673600 -507.98859 -507.98859 2.021138 1.2410096 2.0150299 2.8073743 -507.98859 0 1673700 -507.98859 -507.98859 -0.072375597 -0.040111861 -0.018298413 -0.15871652 -507.98859 0 1673800 -507.98859 -507.98859 0.0019479119 -0.0086264712 0.0019937387 0.012476468 -507.98859 0 1673882 -507.98859 -507.98859 -0.00035923745 0.0013016088 0.0018997313 -0.0042790524 -507.98859 0 Loop time of 0.831874 on 1 procs for 549 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 = -507.98833011 -507.988594347 -507.988594347 Force two-norm initial, final = 0.248861 3.86829e-06 Force max component initial, final = 0.208381 3.37826e-06 Final line search alpha, max atom move = 1 3.37826e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68946 | 0.68946 | 0.68946 | 0.0 | 82.88 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 4.48 Comm | 0.016677 | 0.016677 | 0.016677 | 0.0 | 2.00 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.07 Other | | 0.0878 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673882 -507.9667 -507.9667 -6.8127785 -78.878789 20.729446 37.711007 -507.9667 0 1673900 -507.96672 -507.96672 6.0874036 24.281162 0.068524763 -6.0874761 -507.96672 0 1674000 -507.96672 -507.96672 0.029875451 0.27511464 -0.12659836 -0.058889923 -507.96672 0 1674063 -507.96672 -507.96672 -0.015650577 -0.11762037 -0.0015490534 0.072217696 -507.96672 0 Loop time of 0.176494 on 1 procs for 181 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.966701803 -507.966720308 -507.966720308 Force two-norm initial, final = 0.0726755 0.000167271 Force max component initial, final = 0.06228 9.28721e-05 Final line search alpha, max atom move = 1 9.28721e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15346 | 0.15346 | 0.15346 | 0.0 | 86.95 Neigh | 0.0034189 | 0.0034189 | 0.0034189 | 0.0 | 1.94 Comm | 0.0048754 | 0.0048754 | 0.0048754 | 0.0 | 2.76 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.09 Other | | 0.01453 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674063 -507.96427 -507.96427 -105.69819 -63.88851 -92.206337 -160.99973 -507.96427 0 1674100 -507.96443 -507.96443 4.7263532 -8.4739522 16.025031 6.6279807 -507.96443 0 1674200 -507.96444 -507.96444 -0.42286395 3.0635758 -0.76192931 -3.5702383 -507.96444 0 1674300 -507.96444 -507.96444 0.26674441 -1.3263791 0.84225328 1.284359 -507.96444 0 1674400 -507.96444 -507.96444 -0.14460634 0.67593746 -0.37362212 -0.73613435 -507.96444 0 1674500 -507.96444 -507.96444 0.04370323 -0.069476187 0.033635501 0.16695038 -507.96444 0 1674600 -507.96444 -507.96444 0.0086928143 0.0029506628 0.0053477903 0.01777999 -507.96444 0 1674700 -507.96444 -507.96444 0.00090823432 0.0012038171 0.0034682736 -0.0019473877 -507.96444 0 1674711 -507.96444 -507.96444 -0.011626049 -0.014547092 -0.0012786004 -0.019052455 -507.96444 0 Loop time of 0.918322 on 1 procs for 648 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.96426718 -507.964443852 -507.964443852 Force two-norm initial, final = 0.164503 2.20136e-05 Force max component initial, final = 0.12712 1.50426e-05 Final line search alpha, max atom move = 1 1.50426e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77375 | 0.77375 | 0.77375 | 0.0 | 84.26 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 2.53 Comm | 0.047076 | 0.047076 | 0.047076 | 0.0 | 5.13 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.14 Other | | 0.07278 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674711 -507.98307 -507.98307 -207.43866 -86.807371 -202.04122 -333.46739 -507.98307 0 1674800 -507.98376 -507.98376 9.295162 15.09728 19.98227 -7.1940648 -507.98376 0 1674900 -507.98377 -507.98377 5.834388 9.8678304 12.530233 -4.8948991 -507.98377 0 1675000 -507.98378 -507.98378 -0.76693362 -1.085452 -1.3061797 0.090830858 -507.98378 0 1675100 -507.98378 -507.98378 0.37417556 2.4658076 0.060182461 -1.4034634 -507.98378 0 1675200 -507.98378 -507.98378 -0.25114762 -0.34047212 -0.16174874 -0.25122201 -507.98378 0 1675300 -507.98378 -507.98378 0.00061774372 -0.014304201 0.00088303609 0.015274396 -507.98378 0 1675400 -507.98378 -507.98378 0.0067104548 0.0042002025 0.013132596 0.0027985654 -507.98378 0 1675500 -507.98378 -507.98378 -2.6956841e-06 -2.8364782e-05 2.4199666e-05 -3.9219362e-06 -507.98378 0 1675600 -507.98378 -507.98378 9.6719042e-08 9.4249142e-08 1.4386434e-07 5.2043643e-08 -507.98378 0 1675650 -507.98378 -507.98378 -8.5432886e-09 -3.7156528e-09 -1.3428075e-08 -8.4861384e-09 -507.98378 0 Loop time of 1.34042 on 1 procs for 939 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 = -507.983073231 -507.983775519 -507.983775519 Force two-norm initial, final = 0.333508 1.35563e-11 Force max component initial, final = 0.263268 1.05994e-11 Final line search alpha, max atom move = 1 1.05994e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 77.51 Neigh | 0.16703 | 0.16703 | 0.16703 | 0.0 | 12.46 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 3.52 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.08 Other | | 0.08593 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 220 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 : 1675650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675650 -508.02419 -508.02419 -270.82597 -64.126624 -303.94475 -444.40653 -508.02419 0 1675700 -508.02543 -508.02543 -10.857528 17.182034 -50.668509 0.91389085 -508.02543 0 1675800 -508.02549 -508.02549 -2.5426939 -5.9434244 -9.7965465 8.1118892 -508.02549 0 1675900 -508.02549 -508.02549 0.57498364 -0.65180674 -1.4342465 3.8110042 -508.02549 0 1676000 -508.02549 -508.02549 0.57167372 0.66632509 1.1578961 -0.10920003 -508.02549 0 1676100 -508.02549 -508.02549 0.005152667 -0.037644974 0.02169706 0.031405915 -508.02549 0 1676200 -508.02549 -508.02549 -4.6485072e-05 -0.0001012258 -3.2167109e-05 -6.0623043e-06 -508.02549 0 1676300 -508.02549 -508.02549 -2.9228808e-05 -2.1180838e-05 -3.2271847e-05 -3.4233739e-05 -508.02549 0 1676400 -508.02549 -508.02549 -4.1592211e-08 -2.3458216e-07 -2.5033438e-07 3.601399e-07 -508.02549 0 1676500 -508.02549 -508.02549 -2.3288335e-09 -3.02892e-09 -8.8244192e-10 -3.0751385e-09 -508.02549 0 1676558 -508.02549 -508.02549 1.6928363e-10 4.7258195e-09 -8.7268585e-09 4.50889e-09 -508.02549 0 Loop time of 1.19493 on 1 procs for 908 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.02418752 -508.025492932 -508.025492932 Force two-norm initial, final = 0.45366 8.8313e-12 Force max component initial, final = 0.350782 6.88687e-12 Final line search alpha, max atom move = 1 6.88687e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 84.81 Neigh | 0.055513 | 0.055513 | 0.055513 | 0.0 | 4.65 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 2.48 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.09509 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 106 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 : 1676558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676558 -508.08278 -508.08278 -175.10933 182.40187 -387.3365 -320.39334 -508.08278 0 1676600 -508.08361 -508.08361 -5.1102371 9.9174191 11.820997 -37.069128 -508.08361 0 1676700 -508.08365 -508.08365 -8.6232218 -1.3171109 -2.0597169 -22.492838 -508.08365 0 1676800 -508.08366 -508.08366 -0.43555521 -3.6406253 -3.3826157 5.7165754 -508.08366 0 1676900 -508.08366 -508.08366 -2.5496562 -1.6128269 -1.6053743 -4.4307676 -508.08366 0 1677000 -508.08366 -508.08366 0.62236001 0.33908415 0.79166791 0.73632798 -508.08366 0 1677100 -508.08366 -508.08366 0.00021102102 -0.019538621 0.0038069647 0.016364719 -508.08366 0 1677200 -508.08366 -508.08366 -5.2744592e-06 -0.00036389144 9.5813717e-05 0.00025225435 -508.08366 0 1677300 -508.08366 -508.08366 -6.909516e-09 1.6573174e-07 -1.5535791e-07 -3.1102385e-08 -508.08366 0 1677400 -508.08366 -508.08366 1.7978535e-08 5.7167401e-09 5.9677974e-08 -1.145911e-08 -508.08366 0 1677425 -508.08366 -508.08366 -3.9718092e-09 -2.67453e-09 -5.0295699e-09 -4.2113277e-09 -508.08366 0 Loop time of 1.40053 on 1 procs for 867 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 = -508.082778112 -508.083661906 -508.083661906 Force two-norm initial, final = 0.442397 6.47863e-12 Force max component initial, final = 0.305655 3.96883e-12 Final line search alpha, max atom move = 1 3.96883e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 75.92 Neigh | 0.18537 | 0.18537 | 0.18537 | 0.0 | 13.24 Comm | 0.058587 | 0.058587 | 0.058587 | 0.0 | 4.18 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.06 Other | | 0.0922 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 298 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677425 -508.14244 -508.14244 7.7286683 512.88104 -452.28765 -37.407384 -508.14244 0 1677500 -508.14269 -508.14269 -0.6054337 -0.47967264 0.37983015 -1.7164586 -508.14269 0 1677600 -508.14269 -508.14269 1.0910274 -0.58363509 0.027399857 3.8293173 -508.14269 0 1677700 -508.14269 -508.14269 -0.55152145 -0.32133068 -0.38992897 -0.94330469 -508.14269 0 1677800 -508.14269 -508.14269 0.0095076732 0.016838359 0.0046217666 0.007062894 -508.14269 0 1677900 -508.14269 -508.14269 4.8621749e-06 6.9407655e-06 -1.1176158e-06 8.763375e-06 -508.14269 0 1678000 -508.14269 -508.14269 1.422872e-08 7.9346551e-07 1.0019819e-06 -1.7527612e-06 -508.14269 0 1678043 -508.14269 -508.14269 3.5588462e-07 8.563389e-08 6.0623382e-07 3.7578617e-07 -508.14269 0 Loop time of 0.813429 on 1 procs for 618 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 = -508.142437063 -508.142690865 -508.142690865 Force two-norm initial, final = 0.54459 5.80846e-10 Force max component initial, final = 0.404659 4.78422e-10 Final line search alpha, max atom move = 1 4.78422e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73188 | 0.73188 | 0.73188 | 0.0 | 89.97 Neigh | 0.0080295 | 0.0080295 | 0.0080295 | 0.0 | 0.99 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 2.20 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.05491 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678043 -508.18969 -508.18969 60.147288 635.25513 -497.92609 43.112825 -508.18969 0 1678100 -508.18988 -508.18988 0.54009476 -1.7172046 0.063316681 3.2741722 -508.18988 0 1678200 -508.18988 -508.18988 -0.67892202 -0.30929359 -0.50614271 -1.2213298 -508.18988 0 1678300 -508.18988 -508.18988 0.081710421 0.36649003 0.55820181 -0.67956057 -508.18988 0 1678400 -508.18988 -508.18988 0.014752624 0.03930989 0.049406656 -0.044458674 -508.18988 0 1678500 -508.18988 -508.18988 0.0058816495 -0.0037543078 0.013368225 0.0080310316 -508.18988 0 1678600 -508.18988 -508.18988 -0.000471131 -0.00050139225 -0.00041679534 -0.0004952054 -508.18988 0 1678661 -508.18988 -508.18988 -1.0166233e-07 2.076154e-06 -6.1282638e-06 3.7471228e-06 -508.18988 0 Loop time of 0.719303 on 1 procs for 618 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 = -508.189687944 -508.189878865 -508.189878865 Force two-norm initial, final = 0.639232 1.37822e-08 Force max component initial, final = 0.501206 4.8366e-09 Final line search alpha, max atom move = 1 4.8366e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61771 | 0.61771 | 0.61771 | 0.0 | 85.88 Neigh | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Comm | 0.017242 | 0.017242 | 0.017242 | 0.0 | 2.40 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.08271 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678661 -508.21886 -508.21886 14.070648 619.08464 -526.31932 -50.553376 -508.21886 0 1678700 -508.21909 -508.21909 -7.1022647 -12.150919 -3.5020587 -5.6538165 -508.21909 0 1678800 -508.2191 -508.2191 -0.0060948666 0.61843698 0.62575287 -1.2624745 -508.2191 0 1678900 -508.2191 -508.2191 0.034018802 0.025752512 0.041239048 0.035064848 -508.2191 0 1679000 -508.2191 -508.2191 -0.0043454573 -0.0042258092 -0.0041740535 -0.0046365093 -508.2191 0 1679100 -508.2191 -508.2191 7.0587361e-07 6.8119385e-07 6.6011184e-07 7.7631514e-07 -508.2191 0 1679200 -508.2191 -508.2191 5.2435749e-09 4.9995797e-09 1.6068048e-08 -5.3369029e-09 -508.2191 0 1679300 -508.2191 -508.2191 3.6652335e-10 4.4800099e-09 1.4780488e-09 -4.8584887e-09 -508.2191 0 1679306 -508.2191 -508.2191 -2.8579405e-09 -3.827949e-09 -2.493385e-09 -2.2524877e-09 -508.2191 0 Loop time of 0.930808 on 1 procs for 645 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 = -508.218864495 -508.219096127 -508.219096127 Force two-norm initial, final = 0.64419 4.77009e-12 Force max component initial, final = 0.488463 3.01933e-12 Final line search alpha, max atom move = 1 3.01933e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8148 | 0.8148 | 0.8148 | 0.0 | 87.54 Neigh | 0.009258 | 0.009258 | 0.009258 | 0.0 | 0.99 Comm | 0.034637 | 0.034637 | 0.034637 | 0.0 | 3.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.0713 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679306 -508.22746 -508.22746 -45.735749 563.21352 -537.96259 -162.45817 -508.22746 0 1679400 -508.22773 -508.22773 2.0891711 -1.7818413 10.494846 -2.4454911 -508.22773 0 1679500 -508.22774 -508.22774 -3.9011122 -4.0239951 -5.1799331 -2.4994085 -508.22774 0 1679600 -508.22774 -508.22774 -0.61028878 -2.2888182 -1.4253549 1.8833067 -508.22774 0 1679700 -508.22774 -508.22774 0.0048939586 -0.034315525 0.090334579 -0.041337179 -508.22774 0 1679800 -508.22774 -508.22774 -0.0085794917 -0.028497452 -0.03621342 0.038972398 -508.22774 0 1679900 -508.22774 -508.22774 0.00029451806 0.00047865305 0.00030854895 9.635217e-05 -508.22774 0 1679969 -508.22774 -508.22774 5.7609732e-05 -3.0737632e-05 -3.1692126e-05 0.00023525896 -508.22774 0 Loop time of 1.09325 on 1 procs for 663 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 = -508.227462829 -508.227736827 -508.227736827 Force two-norm initial, final = 0.629631 1.90662e-07 Force max component initial, final = 0.444377 1.85625e-07 Final line search alpha, max atom move = 1 1.85625e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87921 | 0.87921 | 0.87921 | 0.0 | 80.42 Neigh | 0.03679 | 0.03679 | 0.03679 | 0.0 | 3.37 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 4.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.1251 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679969 -508.2138 -508.2138 -60.571372 515.16282 -531.3468 -165.53014 -508.2138 0 1680000 -508.21398 -508.21398 12.407783 18.768237 5.713326 12.741787 -508.21398 0 1680100 -508.21398 -508.21398 -0.1791363 0.14667085 -0.26941782 -0.41466192 -508.21398 0 1680200 -508.21398 -508.21398 -0.00043243238 0.007595033 -0.016488211 0.0075958812 -508.21398 0 1680300 -508.21398 -508.21398 0.080175961 0.12438627 0.05405296 0.062088656 -508.21398 0 1680400 -508.21398 -508.21398 -0.00043089332 -0.00036454723 -0.00022657532 -0.0007015574 -508.21398 0 1680500 -508.21398 -508.21398 7.0439498e-07 8.7715167e-07 5.3616476e-07 6.9986851e-07 -508.21398 0 1680594 -508.21398 -508.21398 -3.6405437e-08 -1.0972094e-07 -1.9144849e-08 1.9649478e-08 -508.21398 0 Loop time of 0.943267 on 1 procs for 625 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 = -508.213800771 -508.213984367 -508.213984367 Force two-norm initial, final = 0.59883 8.95605e-11 Force max component initial, final = 0.419209 8.65354e-11 Final line search alpha, max atom move = 1 8.65354e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82678 | 0.82678 | 0.82678 | 0.0 | 87.65 Neigh | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.43 Comm | 0.019602 | 0.019602 | 0.019602 | 0.0 | 2.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.07315 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680594 -508.17589 -508.17589 -26.993449 447.18998 -501.29815 -26.872178 -508.17589 0 1680600 -508.17605 -508.17605 -75.716613 -59.974452 -107.38826 -59.787126 -508.17605 0 1680700 -508.17605 -508.17605 0.13492704 1.1188922 -2.5563208 1.8422098 -508.17605 0 1680800 -508.17605 -508.17605 1.5999068 1.2888232 0.71697588 2.7939213 -508.17605 0 1680900 -508.17605 -508.17605 0.15424839 -0.27334494 0.61102667 0.12506344 -508.17605 0 1681000 -508.17605 -508.17605 -0.0027090609 0.00062862817 -0.0029028949 -0.0058529158 -508.17605 0 1681100 -508.17605 -508.17605 -3.2741895e-06 -1.392666e-05 4.3735777e-05 -3.9631686e-05 -508.17605 0 1681200 -508.17605 -508.17605 4.5727783e-08 3.9715572e-08 3.0279644e-08 6.7188134e-08 -508.17605 0 1681257 -508.17605 -508.17605 4.1433682e-09 7.1113986e-09 8.0823526e-09 -2.7636465e-09 -508.17605 0 Loop time of 0.84524 on 1 procs for 663 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 = -508.175891536 -508.176051255 -508.176051255 Force two-norm initial, final = 0.532328 9.93137e-12 Force max component initial, final = 0.395479 6.37774e-12 Final line search alpha, max atom move = 1 6.37774e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74752 | 0.74752 | 0.74752 | 0.0 | 88.44 Neigh | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.20 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 2.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.08 Other | | 0.07544 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681257 -508.11307 -508.11307 28.254187 309.44066 -444.01271 219.33462 -508.11307 0 1681300 -508.11368 -508.11368 34.499475 -25.643335 106.47059 22.671175 -508.11368 0 1681400 -508.1137 -508.1137 2.0939026 3.3139083 0.59227349 2.3755261 -508.1137 0 1681500 -508.1137 -508.1137 -0.063480221 0.0029436412 -0.12691905 -0.066465256 -508.1137 0 1681600 -508.1137 -508.1137 0.00092166941 0.0011277384 0.0010335676 0.00060370219 -508.1137 0 1681700 -508.1137 -508.1137 2.5595883e-08 2.8048172e-08 8.8835379e-09 3.985594e-08 -508.1137 0 1681740 -508.1137 -508.1137 7.5505285e-09 3.7343307e-09 -3.9054468e-09 2.2822702e-08 -508.1137 0 Loop time of 1.00695 on 1 procs for 483 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 = -508.11306606 -508.113695625 -508.113695625 Force two-norm initial, final = 0.474924 2.13706e-11 Force max component initial, final = 0.350282 1.80039e-11 Final line search alpha, max atom move = 1 1.80039e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8606 | 0.8606 | 0.8606 | 0.0 | 85.47 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 2.06 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 3.21 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.09258 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681740 -508.02778 -508.02778 92.053011 124.88645 -358.33958 509.61217 -508.02778 0 1681800 -508.02945 -508.02945 -8.5859724 -5.3466739 8.5469084 -28.958152 -508.02945 0 1681900 -508.0295 -508.0295 0.150887 -1.2892791 2.7651419 -1.0232018 -508.0295 0 1682000 -508.0295 -508.0295 -0.3255124 0.21989735 -0.10184037 -1.0945942 -508.0295 0 1682100 -508.0295 -508.0295 0.013191846 0.13284848 -0.072462288 -0.020810658 -508.0295 0 1682200 -508.0295 -508.0295 0.00041031049 -0.0005691827 -0.00035125782 0.002151372 -508.0295 0 1682300 -508.0295 -508.0295 9.7297338e-06 2.5937268e-05 1.4950763e-05 -1.1698831e-05 -508.0295 0 1682400 -508.0295 -508.0295 -1.6188275e-07 7.8102381e-07 -8.432542e-07 -4.2341787e-07 -508.0295 0 1682500 -508.0295 -508.0295 -3.9842281e-09 -6.2961037e-10 -3.8109385e-08 2.6786311e-08 -508.0295 0 1682600 -508.0295 -508.0295 4.7242072e-09 -1.1626245e-10 1.1070775e-08 3.2181091e-09 -508.0295 0 Loop time of 1.30502 on 1 procs for 860 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 = -508.027783935 -508.029502277 -508.029502277 Force two-norm initial, final = 0.534131 9.29006e-12 Force max component initial, final = 0.402059 8.73686e-12 Final line search alpha, max atom move = 1 8.73686e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 78.24 Neigh | 0.098898 | 0.098898 | 0.098898 | 0.0 | 7.58 Comm | 0.030127 | 0.030127 | 0.030127 | 0.0 | 2.31 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.1538 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682600 -507.92547 -507.92547 145.21498 -58.951631 -262.73465 757.33123 -507.92547 0 1682700 -507.92844 -507.92844 -7.2200588 -14.385698 -6.6176378 -0.65684051 -507.92844 0 1682800 -507.92844 -507.92844 0.49108307 0.57718083 -1.4288804 2.3249488 -507.92844 0 1682900 -507.92844 -507.92844 -0.93332338 -1.3814903 -1.1294734 -0.28900644 -507.92844 0 1683000 -507.92844 -507.92844 -0.066310874 -0.050467092 -0.082128038 -0.066337491 -507.92844 0 1683100 -507.92844 -507.92844 -0.00029549148 -0.00029925403 -0.00028502863 -0.00030219177 -507.92844 0 1683200 -507.92844 -507.92844 -3.1899988e-07 -8.4274244e-07 -8.1667853e-07 7.0242133e-07 -507.92844 0 1683300 -507.92844 -507.92844 8.7581805e-10 1.5435414e-09 1.5695787e-08 -1.4611874e-08 -507.92844 0 1683319 -507.92844 -507.92844 -6.1759475e-09 -1.1281155e-08 -2.2471015e-09 -4.9995859e-09 -507.92844 0 Loop time of 1.22262 on 1 procs for 719 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 = -507.925466878 -507.928444124 -507.928444124 Force two-norm initial, final = 0.676752 1.20709e-11 Force max component initial, final = 0.597587 8.9041e-12 Final line search alpha, max atom move = 1 8.9041e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 82.50 Neigh | 0.027265 | 0.027265 | 0.027265 | 0.0 | 2.23 Comm | 0.044673 | 0.044673 | 0.044673 | 0.0 | 3.65 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.141 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683319 -507.81132 -507.81132 134.83019 -233.11023 -220.94472 858.54552 -507.81132 0 1683400 -507.81471 -507.81471 -1.0735134 2.3254299 5.3602729 -10.906243 -507.81471 0 1683500 -507.81474 -507.81474 4.0246106 4.1844893 4.8561495 3.0331929 -507.81474 0 1683600 -507.81474 -507.81474 -1.1974846 -1.5196433 -1.4523513 -0.62045933 -507.81474 0 1683700 -507.81474 -507.81474 0.2339815 0.27008864 0.42483314 0.0070227181 -507.81474 0 1683800 -507.81474 -507.81474 0.00050436807 -0.00045762058 -0.00615297 0.0081236948 -507.81474 0 1683808 -507.81474 -507.81474 0.00025668137 0.00019255715 -0.00090269949 0.0014801865 -507.81474 0 Loop time of 0.721007 on 1 procs for 489 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 = -507.81132099 -507.814738432 -507.814738432 Force two-norm initial, final = 0.765746 1.55702e-06 Force max component initial, final = 0.677601 1.16805e-06 Final line search alpha, max atom move = 1 1.16805e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62147 | 0.62147 | 0.62147 | 0.0 | 86.19 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 4.54 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 2.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.04879 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683808 -507.68841 -507.68841 144.44699 -342.18431 -177.7769 953.30218 -507.68841 0 1683900 -507.69261 -507.69261 10.669806 12.560968 6.581189 12.867262 -507.69261 0 1684000 -507.69262 -507.69262 1.8352631 3.4737363 1.337196 0.69485719 -507.69262 0 1684100 -507.69262 -507.69262 -2.7944854 -2.4816726 -2.4790589 -3.4227246 -507.69262 0 1684200 -507.69262 -507.69262 1.1530538 1.8958306 0.290362 1.2729688 -507.69262 0 1684250 -507.69262 -507.69262 0.012960093 -0.033609302 0.080574592 -0.0080850119 -507.69262 0 Loop time of 0.683872 on 1 procs for 442 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 = -507.68840791 -507.692619568 -507.692619568 Force two-norm initial, final = 0.856088 0.000123765 Force max component initial, final = 0.75256 6.36235e-05 Final line search alpha, max atom move = 1 6.36235e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56195 | 0.56195 | 0.56195 | 0.0 | 82.17 Neigh | 0.031972 | 0.031972 | 0.031972 | 0.0 | 4.68 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 2.35 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.08 Other | | 0.07329 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684250 -507.56564 -507.56564 200.66665 -379.90699 -107.98239 1089.8893 -507.56564 0 1684300 -507.5713 -507.5713 -8.3404624 -105.0805 40.413218 39.645892 -507.5713 0 1684400 -507.57151 -507.57151 -2.9280858 -4.2633459 -6.2727459 1.7518345 -507.57151 0 1684500 -507.57151 -507.57151 0.056146337 0.31711302 -0.40790807 0.25923406 -507.57151 0 1684600 -507.57151 -507.57151 -0.24157161 0.033801855 -0.62937524 -0.12914144 -507.57151 0 1684700 -507.57151 -507.57151 -0.045215843 0.380557 0.16181028 -0.6780148 -507.57151 0 1684800 -507.57151 -507.57151 -0.040896591 0.20063285 -0.090601435 -0.23272119 -507.57151 0 1684900 -507.57151 -507.57151 0.022440306 0.11138942 0.079980454 -0.12404895 -507.57151 0 1685000 -507.57151 -507.57151 0.0030984194 0.0031660513 0.0033213604 0.0028078465 -507.57151 0 1685100 -507.57151 -507.57151 2.9807569e-05 3.6605536e-05 3.9614462e-05 1.320271e-05 -507.57151 0 1685200 -507.57151 -507.57151 5.5750741e-08 8.0175205e-08 9.340574e-08 -6.3287204e-09 -507.57151 0 1685237 -507.57151 -507.57151 -2.382655e-09 -7.0535486e-09 4.4603241e-10 -5.4044881e-10 -507.57151 0 Loop time of 2.14609 on 1 procs for 987 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 = -507.565643516 -507.571508604 -507.571508604 Force two-norm initial, final = 0.967502 1.27163e-11 Force max component initial, final = 0.860627 5.57295e-12 Final line search alpha, max atom move = 1 5.57295e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 85.88 Neigh | 0.089606 | 0.089606 | 0.089606 | 0.0 | 4.18 Comm | 0.062776 | 0.062776 | 0.062776 | 0.0 | 2.93 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.05 Other | | 0.1493 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685237 -507.45393 -507.45393 137.20697 -494.00181 -98.717847 1004.3406 -507.45393 0 1685300 -507.4592 -507.4592 -7.7153187 -10.874982 -11.907257 -0.36371615 -507.4592 0 1685400 -507.45929 -507.45929 -27.692462 -28.270264 -37.790011 -17.017111 -507.45929 0 1685500 -507.45929 -507.45929 0.11087486 -0.1771546 0.82478565 -0.31500648 -507.45929 0 1685600 -507.45929 -507.45929 -0.0039186094 -0.0023754679 -0.0020902528 -0.0072901074 -507.45929 0 1685700 -507.45929 -507.45929 2.3800969e-05 2.2221821e-05 1.7516324e-05 3.1664761e-05 -507.45929 0 1685800 -507.45929 -507.45929 -1.0274936e-07 -1.2841688e-07 -9.0899984e-08 -8.8931229e-08 -507.45929 0 1685900 -507.45929 -507.45929 -1.9590721e-08 -1.1531017e-08 -2.0441802e-08 -2.6799344e-08 -507.45929 0 1686000 -507.45929 -507.45929 -2.9296518e-09 1.7423188e-09 -1.9667433e-08 9.1361587e-09 -507.45929 0 1686004 -507.45929 -507.45929 8.8018092e-09 1.5978873e-08 1.4453206e-09 8.9812344e-09 -507.45929 0 Loop time of 1.01513 on 1 procs for 767 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 = -507.453933087 -507.459288831 -507.459288831 Force two-norm initial, final = 0.938144 1.50229e-11 Force max component initial, final = 0.79339 1.26297e-11 Final line search alpha, max atom move = 1 1.26297e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84971 | 0.84971 | 0.84971 | 0.0 | 83.70 Neigh | 0.036891 | 0.036891 | 0.036891 | 0.0 | 3.63 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 2.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.1037 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686004 -507.353 -507.353 21.399324 -606.57947 -120.07596 790.8534 -507.353 0 1686100 -507.35672 -507.35672 8.8521733 9.5062631 4.5777345 12.472522 -507.35672 0 1686200 -507.35673 -507.35673 -0.93668555 -2.5472848 -1.4988174 1.2360455 -507.35673 0 1686300 -507.35673 -507.35673 0.086820671 0.32264549 0.27972271 -0.34190618 -507.35673 0 1686400 -507.35673 -507.35673 -0.0014342082 -0.038959599 0.041429637 -0.0067726628 -507.35673 0 1686487 -507.35673 -507.35673 6.7161789e-06 -9.8644593e-06 -1.3798227e-05 4.3811223e-05 -507.35673 0 Loop time of 0.528382 on 1 procs for 483 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 = -507.352999271 -507.35673273 -507.35673273 Force two-norm initial, final = 0.834683 1.84835e-07 Force max component initial, final = 0.624977 3.73802e-08 Final line search alpha, max atom move = 1 3.73802e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43419 | 0.43419 | 0.43419 | 0.0 | 82.17 Neigh | 0.034523 | 0.034523 | 0.034523 | 0.0 | 6.53 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.98 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.0434 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686487 -507.2622 -507.2622 -58.407073 -638.68945 -140.75262 604.22086 -507.2622 0 1686500 -507.26431 -507.26431 -118.46195 -82.207921 -141.0774 -132.10054 -507.26431 0 1686600 -507.26467 -507.26467 22.880449 42.772876 18.430025 7.4384475 -507.26467 0 1686700 -507.26467 -507.26467 -0.33092996 -0.085546525 -0.39395578 -0.51328758 -507.26467 0 1686800 -507.26467 -507.26467 -0.093073041 -0.058989007 -0.11519848 -0.10503163 -507.26467 0 1686900 -507.26467 -507.26467 -0.00026419385 -0.00027328083 -0.00025429157 -0.00026500916 -507.26467 0 1687000 -507.26467 -507.26467 -1.4914189e-08 -3.399151e-08 -1.3847769e-07 1.2772664e-07 -507.26467 0 1687100 -507.26467 -507.26467 5.1433975e-09 2.9415472e-09 3.7615649e-09 8.7270803e-09 -507.26467 0 1687112 -507.26467 -507.26467 7.860447e-09 2.5577368e-09 1.0136794e-08 1.088681e-08 -507.26467 0 Loop time of 0.698783 on 1 procs for 625 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 = -507.262196993 -507.26467469 -507.26467469 Force two-norm initial, final = 0.736116 1.44508e-11 Force max component initial, final = 0.504867 8.60501e-12 Final line search alpha, max atom move = 1 8.60501e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58053 | 0.58053 | 0.58053 | 0.0 | 83.08 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 5.44 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 3.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.05849 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687112 -507.18353 -507.18353 -94.347237 -590.56273 -150.42181 457.94283 -507.18353 0 1687200 -507.18509 -507.18509 -9.8334759 -20.922572 -36.662289 28.084434 -507.18509 0 1687300 -507.18512 -507.18512 -0.031359173 -0.33874984 0.13277649 0.11189583 -507.18512 0 1687400 -507.18512 -507.18512 -0.081637138 -0.069782067 -0.090898806 -0.084230543 -507.18512 0 1687500 -507.18512 -507.18512 -0.0044055562 -0.0043658034 -0.0045948555 -0.0042560097 -507.18512 0 1687600 -507.18512 -507.18512 -1.023057e-08 1.6875159e-06 -2.4570626e-07 -1.4725014e-06 -507.18512 0 1687700 -507.18512 -507.18512 -2.4653247e-09 2.5651452e-09 3.6130741e-09 -1.3574194e-08 -507.18512 0 1687729 -507.18512 -507.18512 -5.909708e-09 -4.4458363e-09 -1.3154868e-08 -1.2842026e-10 -507.18512 0 Loop time of 0.748608 on 1 procs for 617 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 = -507.183532333 -507.185116579 -507.185116579 Force two-norm initial, final = 0.627447 1.26839e-11 Force max component initial, final = 0.466916 1.04012e-11 Final line search alpha, max atom move = 1 1.04012e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62208 | 0.62208 | 0.62208 | 0.0 | 83.10 Neigh | 0.040109 | 0.040109 | 0.040109 | 0.0 | 5.36 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.06595 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687729 -507.11962 -507.11962 -84.44894 -460.44382 -143.63203 350.72903 -507.11962 0 1687800 -507.12058 -507.12058 15.820398 9.9585772 21.029081 16.473535 -507.12058 0 1687900 -507.12059 -507.12059 -1.4061712 0.53539779 -2.3932021 -2.3607093 -507.12059 0 1688000 -507.12059 -507.12059 1.4870085 0.67328541 2.1024101 1.6853299 -507.12059 0 1688100 -507.12059 -507.12059 0.61458809 0.36786322 0.3213021 1.1545989 -507.12059 0 1688200 -507.12059 -507.12059 0.0016109192 -0.0095817335 0.0059619582 0.0084525329 -507.12059 0 1688300 -507.12059 -507.12059 0.00011339735 0.00011066718 0.00011026263 0.00011926225 -507.12059 0 1688400 -507.12059 -507.12059 1.968568e-06 1.016172e-05 -4.9410249e-06 6.8500846e-07 -507.12059 0 1688500 -507.12059 -507.12059 1.9429619e-10 5.5355737e-09 -4.0935436e-09 -8.5914152e-10 -507.12059 0 1688529 -507.12059 -507.12059 -4.151032e-09 -4.3637604e-09 -1.894185e-09 -6.1951505e-09 -507.12059 0 Loop time of 1.51336 on 1 procs for 800 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 = -507.119616418 -507.120588056 -507.120588056 Force two-norm initial, final = 0.491063 8.14003e-12 Force max component initial, final = 0.364092 4.89847e-12 Final line search alpha, max atom move = 1 4.89847e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 87.00 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 1.58 Comm | 0.043906 | 0.043906 | 0.043906 | 0.0 | 2.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1278 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688529 -507.0729 -507.0729 -46.360455 -277.04578 -127.9701 265.93451 -507.0729 0 1688600 -507.07342 -507.07342 -7.9596634 -15.662868 15.39056 -23.606683 -507.07342 0 1688700 -507.07344 -507.07344 -2.6124765 -2.3951871 -4.1350592 -1.307183 -507.07344 0 1688800 -507.07344 -507.07344 -0.71391496 -0.56898365 -2.0075576 0.43479637 -507.07344 0 1688900 -507.07344 -507.07344 -0.59063139 -0.76456744 -0.42493144 -0.58239527 -507.07344 0 1689000 -507.07344 -507.07344 0.0013758687 0.003660538 0.007385352 -0.0069182841 -507.07344 0 1689100 -507.07344 -507.07344 0.00020565212 0.00027844291 0.000601851 -0.00026333756 -507.07344 0 1689200 -507.07344 -507.07344 3.9839097e-07 4.0292547e-07 4.3086684e-07 3.6138059e-07 -507.07344 0 1689300 -507.07344 -507.07344 -3.103601e-08 -4.007297e-08 -1.7339061e-08 -3.5695999e-08 -507.07344 0 1689323 -507.07344 -507.07344 4.6687019e-09 2.1526664e-08 -2.5607659e-08 1.80871e-08 -507.07344 0 Loop time of 1.19009 on 1 procs for 794 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 = -507.072897056 -507.073436414 -507.073436414 Force two-norm initial, final = 0.335701 3.0208e-11 Force max component initial, final = 0.219097 2.0253e-11 Final line search alpha, max atom move = 1 2.0253e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96496 | 0.96496 | 0.96496 | 0.0 | 81.08 Neigh | 0.051354 | 0.051354 | 0.051354 | 0.0 | 4.32 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 3.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.07 Other | | 0.1343 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689323 -507.04479 -507.04479 -9.5073122 -106.67721 -102.60662 180.76189 -507.04479 0 1689400 -507.04501 -507.04501 -1.4406217 2.163747 -1.0901346 -5.3954776 -507.04501 0 1689500 -507.04501 -507.04501 -1.0694758 -2.2367896 -1.7781445 0.80650665 -507.04501 0 1689600 -507.04502 -507.04502 -0.95763922 -0.73991063 -0.95142131 -1.1815857 -507.04502 0 1689700 -507.04502 -507.04502 -0.026804294 0.061266048 -0.23303399 0.091355057 -507.04502 0 1689800 -507.04502 -507.04502 -0.012491046 -0.023454448 -0.015033361 0.0010146701 -507.04502 0 1689900 -507.04502 -507.04502 -0.00012179177 -0.00011635164 -7.8974895e-05 -0.00017004876 -507.04502 0 1690000 -507.04502 -507.04502 -8.4167403e-07 -8.4131881e-07 -5.8351452e-07 -1.1001888e-06 -507.04502 0 1690100 -507.04502 -507.04502 2.2501131e-08 3.3655964e-08 1.5472587e-08 1.8374843e-08 -507.04502 0 1690166 -507.04502 -507.04502 -1.5505285e-08 -2.3695458e-08 -1.1770684e-08 -1.1049714e-08 -507.04502 0 Loop time of 1.17988 on 1 procs for 843 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 = -507.044791905 -507.045015483 -507.045015483 Force two-norm initial, final = 0.195381 2.28431e-11 Force max component initial, final = 0.142968 1.87429e-11 Final line search alpha, max atom move = 1 1.87429e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 86.76 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 2.46 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 3.13 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.08929 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690166 -507.03487 -507.03487 6.1522078 -2.8282189 -58.80794 80.092782 -507.03487 0 1690200 -507.0349 -507.0349 -1.0356548 -0.97242599 -0.86727502 -1.2672634 -507.0349 0 1690300 -507.0349 -507.0349 -0.67549634 -0.27357929 -0.93435591 -0.81855383 -507.0349 0 1690400 -507.0349 -507.0349 -0.0067914876 0.010596905 -0.023934463 -0.0070369044 -507.0349 0 1690500 -507.0349 -507.0349 -0.0021246619 -0.0031813615 -0.0059460921 0.002753468 -507.0349 0 1690600 -507.0349 -507.0349 -2.2990929e-06 -3.720118e-06 -1.5770753e-06 -1.6000855e-06 -507.0349 0 1690700 -507.0349 -507.0349 -6.0539753e-08 -1.2289027e-07 -1.4675223e-08 -4.4053771e-08 -507.0349 0 1690780 -507.0349 -507.0349 -2.5331973e-08 -2.8761615e-08 -2.0783613e-08 -2.6450692e-08 -507.0349 0 Loop time of 0.876021 on 1 procs for 614 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 = -507.034865045 -507.034899977 -507.034899977 Force two-norm initial, final = 0.0820986 3.58032e-11 Force max component initial, final = 0.0633524 2.27507e-11 Final line search alpha, max atom move = 1 2.27507e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76691 | 0.76691 | 0.76691 | 0.0 | 87.54 Neigh | 0.005645 | 0.005645 | 0.005645 | 0.0 | 0.64 Comm | 0.030193 | 0.030193 | 0.030193 | 0.0 | 3.45 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.07 Other | | 0.07251 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690780 -507.04265 -507.04265 23.507559 103.21452 -7.1174787 -25.574362 -507.04265 0 1690800 -507.04267 -507.04267 1.7302009 1.6328006 1.5474718 2.0103304 -507.04267 0 1690900 -507.04267 -507.04267 -0.68065963 -1.1395825 -0.44568725 -0.45670911 -507.04267 0 1691000 -507.04267 -507.04267 -0.054975902 -0.43674913 0.55126397 -0.27944255 -507.04267 0 1691100 -507.04267 -507.04267 -0.11078232 -0.004421061 -0.46589906 0.13797314 -507.04267 0 1691200 -507.04267 -507.04267 -0.012894966 -0.0057547349 -0.010666211 -0.022263952 -507.04267 0 1691300 -507.04267 -507.04267 -0.00035554165 -0.00044038088 -0.00038115827 -0.00024508582 -507.04267 0 1691400 -507.04267 -507.04267 4.6823438e-05 5.9048042e-06 6.6788966e-05 6.7776544e-05 -507.04267 0 1691500 -507.04267 -507.04267 -4.8023249e-07 9.8833323e-08 1.2868546e-07 -1.6682163e-06 -507.04267 0 1691543 -507.04267 -507.04267 1.6640212e-07 4.5250739e-07 -4.1499543e-08 8.8198501e-08 -507.04267 0 Loop time of 0.852362 on 1 procs for 763 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 = -507.042649695 -507.042670956 -507.042670956 Force two-norm initial, final = 0.0869963 3.70069e-10 Force max component initial, final = 0.0816448 3.57928e-10 Final line search alpha, max atom move = 1 3.57928e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74875 | 0.74875 | 0.74875 | 0.0 | 87.84 Neigh | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.16 Comm | 0.033563 | 0.033563 | 0.033563 | 0.0 | 3.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.06774 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 1691543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691543 -507.06982 -507.06982 23.588849 189.49201 35.900417 -154.62588 -507.06982 0 1691600 -507.07002 -507.07002 7.4814793 -8.8052913 12.171419 19.07831 -507.07002 0 1691700 -507.07003 -507.07003 1.4652793 1.5174781 -0.10069899 2.9790589 -507.07003 0 1691800 -507.07003 -507.07003 0.05549898 0.15223153 0.025394592 -0.011129187 -507.07003 0 1691900 -507.07003 -507.07003 0.00084928024 -0.019224594 -0.0038746366 0.025647071 -507.07003 0 1692000 -507.07003 -507.07003 0.0025738602 0.0039171588 0.0012186393 0.0025857826 -507.07003 0 1692100 -507.07003 -507.07003 3.0960127e-07 2.9448051e-06 5.2763241e-06 -7.2923254e-06 -507.07003 0 1692200 -507.07003 -507.07003 -2.0701968e-07 -8.540264e-08 -2.5394684e-07 -2.8170956e-07 -507.07003 0 1692300 -507.07003 -507.07003 5.1061353e-09 5.5928825e-09 2.5700344e-09 7.1554889e-09 -507.07003 0 1692366 -507.07003 -507.07003 8.1443428e-09 6.0500686e-09 9.0476691e-09 9.3352907e-09 -507.07003 0 Loop time of 0.844842 on 1 procs for 823 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 = -507.069822846 -507.070030691 -507.070030691 Force two-norm initial, final = 0.205075 1.32178e-11 Force max component initial, final = 0.149891 7.38441e-12 Final line search alpha, max atom move = 1 7.38441e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72443 | 0.72443 | 0.72443 | 0.0 | 85.75 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 2.85 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 2.88 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.10 Other | | 0.07098 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692366 -507.11789 -507.11789 33.60451 323.58546 62.345329 -285.11725 -507.11789 0 1692400 -507.11843 -507.11843 17.668446 30.220901 8.1070927 14.677344 -507.11843 0 1692500 -507.11847 -507.11847 2.5789322 -1.7734642 8.1000052 1.4102556 -507.11847 0 1692600 -507.11847 -507.11847 0.2020169 -0.42473764 1.4561245 -0.42533619 -507.11847 0 1692700 -507.11847 -507.11847 -0.058322858 -0.35149761 0.73824251 -0.56171347 -507.11847 0 1692800 -507.11847 -507.11847 -0.0039714238 -0.052677412 -0.0030622803 0.043825421 -507.11847 0 1692900 -507.11847 -507.11847 -0.00026498234 -0.000685253 -0.00023448659 0.00012479258 -507.11847 0 1693000 -507.11847 -507.11847 -9.055803e-07 -8.2402538e-07 -8.1260689e-07 -1.0801086e-06 -507.11847 0 1693100 -507.11847 -507.11847 9.0315506e-08 1.3168912e-07 2.2154264e-08 1.1710314e-07 -507.11847 0 1693200 -507.11847 -507.11847 4.6419376e-09 7.0824646e-09 5.7607564e-09 1.082592e-09 -507.11847 0 1693209 -507.11847 -507.11847 -3.8917245e-09 -6.9732986e-09 -4.2651394e-09 -4.3673553e-10 -507.11847 0 Loop time of 0.912836 on 1 procs for 843 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 = -507.117890057 -507.118472832 -507.118472832 Force two-norm initial, final = 0.359105 8.27773e-12 Force max component initial, final = 0.255942 5.51449e-12 Final line search alpha, max atom move = 1 5.51449e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78282 | 0.78282 | 0.78282 | 0.0 | 85.76 Neigh | 0.026125 | 0.026125 | 0.026125 | 0.0 | 2.86 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 2.82 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.07708 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693209 -507.1863 -507.1863 47.985972 470.78249 82.980327 -409.8049 -507.1863 0 1693300 -507.1874 -507.1874 -32.727783 -12.500582 -38.91099 -46.771777 -507.1874 0 1693400 -507.18741 -507.18741 1.2668725 2.0849067 0.35573682 1.3599741 -507.18741 0 1693500 -507.18741 -507.18741 -0.092125813 -0.57672822 -0.12346953 0.42382031 -507.18741 0 1693600 -507.18741 -507.18741 -0.074116723 -0.046515519 -0.1115917 -0.064242956 -507.18741 0 1693700 -507.18741 -507.18741 -0.00050205998 -0.00040638832 -0.00064275187 -0.00045703974 -507.18741 0 1693800 -507.18741 -507.18741 4.0462586e-09 1.0894727e-08 3.5602909e-09 -2.3162423e-09 -507.18741 0 1693888 -507.18741 -507.18741 -9.2833298e-10 -1.7769358e-09 -1.5021272e-09 4.9406402e-10 -507.18741 0 Loop time of 0.840722 on 1 procs for 679 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 = -507.186304194 -507.187409467 -507.187409467 Force two-norm initial, final = 0.516591 3.39707e-12 Force max component initial, final = 0.372323 1.40492e-12 Final line search alpha, max atom move = 1 1.40492e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71851 | 0.71851 | 0.71851 | 0.0 | 85.46 Neigh | 0.034855 | 0.034855 | 0.034855 | 0.0 | 4.15 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 2.64 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.06435 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 68 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 : 1693888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693888 -507.27311 -507.27311 45.705823 578.34955 95.925351 -537.15743 -507.27311 0 1693900 -507.2746 -507.2746 -30.905713 14.333264 -46.556994 -60.493409 -507.2746 0 1694000 -507.27488 -507.27488 -31.174591 -33.220684 -41.634418 -18.668673 -507.27488 0 1694100 -507.2749 -507.2749 -5.2119249 -2.3073255 -4.9903411 -8.338108 -507.2749 0 1694200 -507.2749 -507.2749 0.389532 3.8171887 1.3425046 -3.9910974 -507.2749 0 1694300 -507.2749 -507.2749 -0.14803368 -0.26552302 -0.1136167 -0.064961311 -507.2749 0 1694400 -507.2749 -507.2749 0.01493211 -0.02653144 -0.0060020567 0.077329827 -507.2749 0 1694500 -507.2749 -507.2749 0.0023379339 0.0027336371 0.0022466291 0.0020335354 -507.2749 0 1694600 -507.2749 -507.2749 -2.9526753e-05 -3.9770904e-05 -3.7137911e-05 -1.1671443e-05 -507.2749 0 1694700 -507.2749 -507.2749 1.6759152e-08 4.4642046e-08 5.1335765e-09 5.0183346e-10 -507.2749 0 1694800 -507.2749 -507.2749 2.9623161e-09 5.3753235e-09 2.47905e-09 1.0325749e-09 -507.2749 0 1694900 -507.2749 -507.2749 -2.5165083e-11 5.0650734e-10 -2.8793156e-09 2.297313e-09 -507.2749 0 1694904 -507.2749 -507.2749 -4.5870724e-10 -4.02901e-10 -3.2219683e-10 -6.5102388e-10 -507.2749 0 Loop time of 1.33899 on 1 procs for 1016 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 = -507.273106869 -507.274901163 -507.274901163 Force two-norm initial, final = 0.652472 2.3313e-12 Force max component initial, final = 0.457322 6.48795e-13 Final line search alpha, max atom move = 1 6.48795e-13 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 84.23 Neigh | 0.065375 | 0.065375 | 0.065375 | 0.0 | 4.88 Comm | 0.049866 | 0.049866 | 0.049866 | 0.0 | 3.72 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.08 Other | | 0.09457 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 137 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 : 1694904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694904 -507.37584 -507.37584 11.200136 623.51943 93.768721 -683.68775 -507.37584 0 1695000 -507.37856 -507.37856 -13.14901 10.444761 -37.691327 -12.200464 -507.37856 0 1695100 -507.37858 -507.37858 -0.035964643 0.22875049 -0.55529067 0.21864625 -507.37858 0 1695200 -507.37858 -507.37858 0.18363152 0.62598918 -0.17160989 0.096515266 -507.37858 0 1695300 -507.37858 -507.37858 -0.00011078482 0.00022701448 0.00095317638 -0.0015125453 -507.37858 0 1695400 -507.37858 -507.37858 -1.3079641e-08 -2.398479e-08 -2.3693831e-08 8.4396993e-09 -507.37858 0 1695424 -507.37858 -507.37858 9.1968682e-09 -2.84006e-08 -8.7512336e-09 6.4742438e-08 -507.37858 0 Loop time of 0.915795 on 1 procs for 520 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 = -507.375843302 -507.378575714 -507.378575714 Force two-norm initial, final = 0.765627 6.4233e-11 Force max component initial, final = 0.540517 5.11888e-11 Final line search alpha, max atom move = 1 5.11888e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76203 | 0.76203 | 0.76203 | 0.0 | 83.21 Neigh | 0.028471 | 0.028471 | 0.028471 | 0.0 | 3.11 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 1.93 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.1069 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695424 -507.49261 -507.49261 -67.844164 599.74359 78.591578 -881.86766 -507.49261 0 1695500 -507.49665 -507.49665 2.672102 23.120746 -1.031476 -14.072964 -507.49665 0 1695600 -507.49672 -507.49672 2.7050764 -5.154702 12.263898 1.0060328 -507.49672 0 1695700 -507.49673 -507.49673 -0.27284073 0.16037036 -0.72571231 -0.25318025 -507.49673 0 1695800 -507.49673 -507.49673 0.87218807 1.0987072 0.76500105 0.75285596 -507.49673 0 1695900 -507.49673 -507.49673 0.0048631373 0.0073359917 0.0012085365 0.0060448837 -507.49673 0 1696000 -507.49673 -507.49673 2.4376727e-06 1.1033887e-05 -3.0635723e-05 2.6914854e-05 -507.49673 0 1696100 -507.49673 -507.49673 -1.3823766e-06 -2.2128381e-06 -1.3989478e-06 -5.3534399e-07 -507.49673 0 1696200 -507.49673 -507.49673 -6.766516e-08 -1.0982739e-07 -6.0191409e-08 -3.297668e-08 -507.49673 0 1696216 -507.49673 -507.49673 -2.3976111e-08 -4.4977504e-08 -2.0221204e-08 -6.7296265e-09 -507.49673 0 Loop time of 1.1714 on 1 procs for 792 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 = -507.492606009 -507.496725874 -507.496725874 Force two-norm initial, final = 0.883078 3.94122e-11 Force max component initial, final = 0.697035 3.5533e-11 Final line search alpha, max atom move = 1 3.5533e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98097 | 0.98097 | 0.98097 | 0.0 | 83.74 Neigh | 0.049602 | 0.049602 | 0.049602 | 0.0 | 4.23 Comm | 0.04369 | 0.04369 | 0.04369 | 0.0 | 3.73 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.08 Other | | 0.09604 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 89 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 : 1696216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696216 -507.62324 -507.62324 -187.14543 502.06016 59.659411 -1123.1559 -507.62324 0 1696300 -507.62909 -507.62909 -17.10009 -30.98689 -74.167933 53.854551 -507.62909 0 1696400 -507.62917 -507.62917 0.83828682 -0.92853159 4.0046638 -0.56127172 -507.62917 0 1696500 -507.62917 -507.62917 -2.7335158 -3.1285513 0.34298696 -5.4149831 -507.62917 0 1696600 -507.62917 -507.62917 1.4148835 -1.7842609 4.8782741 1.1506372 -507.62917 0 1696700 -507.62917 -507.62917 -0.052884819 -0.033116605 -0.06117673 -0.064361124 -507.62917 0 1696800 -507.62917 -507.62917 -0.0007999575 -0.0069520375 0.0082987751 -0.00374661 -507.62917 0 1696900 -507.62917 -507.62917 2.4358902e-05 0.0010098224 -0.00018486047 -0.0007518852 -507.62917 0 1697000 -507.62917 -507.62917 1.0714557e-05 2.3709363e-05 -2.940472e-06 1.1374779e-05 -507.62917 0 1697100 -507.62917 -507.62917 9.4040264e-09 8.8630366e-09 -1.0253343e-08 2.9602386e-08 -507.62917 0 1697200 -507.62917 -507.62917 9.8635959e-10 1.9038736e-09 8.4639434e-10 2.0881083e-10 -507.62917 0 1697201 -507.62917 -507.62917 2.1655125e-09 -4.7133187e-10 -6.0801978e-10 7.5758892e-09 -507.62917 0 Loop time of 1.66861 on 1 procs for 985 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.623238317 -507.629170397 -507.629170397 Force two-norm initial, final = 1.01843 6.28905e-12 Force max component initial, final = 0.887476 5.98667e-12 Final line search alpha, max atom move = 1 5.98667e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 79.38 Neigh | 0.16143 | 0.16143 | 0.16143 | 0.0 | 9.67 Comm | 0.052854 | 0.052854 | 0.052854 | 0.0 | 3.17 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.07 Other | | 0.1285 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 140 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 : 1697201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697201 -507.76805 -507.76805 -269.62718 388.83511 54.061389 -1251.7781 -507.76805 0 1697300 -507.77443 -507.77443 -59.163854 -82.380811 54.119884 -149.23064 -507.77443 0 1697400 -507.77446 -507.77446 1.1336695 0.036289524 1.9466986 1.4180205 -507.77446 0 1697500 -507.77446 -507.77446 0.37123216 0.36025549 0.40769071 0.34575027 -507.77446 0 1697600 -507.77446 -507.77446 0.031824677 -0.48457682 0.57533745 0.0047133993 -507.77446 0 1697700 -507.77446 -507.77446 0.00090586631 0.0051432282 0.015048289 -0.017473918 -507.77446 0 1697800 -507.77446 -507.77446 0.00118715 0.021578694 -0.024280011 0.0062627669 -507.77446 0 1697900 -507.77446 -507.77446 0.0019990728 0.003671342 0.00024021199 0.0020856645 -507.77446 0 1698000 -507.77446 -507.77446 -8.7419501e-08 -5.9212571e-07 -4.8557289e-07 8.1544009e-07 -507.77446 0 1698085 -507.77446 -507.77446 -4.4418164e-10 2.7086528e-09 -3.3433676e-09 -6.978301e-10 -507.77446 0 Loop time of 1.36788 on 1 procs for 884 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.768050221 -507.77446215 -507.77446215 Force two-norm initial, final = 1.08502 7.77864e-12 Force max component initial, final = 0.988716 2.63992e-12 Final line search alpha, max atom move = 1 2.63992e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 86.55 Neigh | 0.028731 | 0.028731 | 0.028731 | 0.0 | 2.10 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 2.12 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.08 Other | | 0.125 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698085 -507.9179 -507.9179 -207.76659 367.65194 115.98403 -1106.9358 -507.9179 0 1698100 -507.9216 -507.9216 168.29843 437.09179 -5.0773651 72.880862 -507.9216 0 1698200 -507.92235 -507.92235 7.4600109 6.8816685 14.835456 0.66290833 -507.92235 0 1698300 -507.92236 -507.92236 -0.16386302 0.33919258 -1.4416098 0.61082814 -507.92236 0 1698354 -507.92236 -507.92236 -0.14940313 -0.17561922 -0.13498138 -0.13760879 -507.92236 0 Loop time of 0.439981 on 1 procs for 269 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 = -507.917902946 -507.92235696 -507.92235696 Force two-norm initial, final = 0.967283 0.000260617 Force max component initial, final = 0.873987 0.000138605 Final line search alpha, max atom move = 1 0.000138605 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34815 | 0.34815 | 0.34815 | 0.0 | 79.13 Neigh | 0.03789 | 0.03789 | 0.03789 | 0.0 | 8.61 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 6.09 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.07 Other | | 0.02679 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698354 -508.05856 -508.05856 -215.46607 235.30348 151.50165 -1033.2033 -508.05856 0 1698400 -508.06193 -508.06193 -79.591555 -43.761291 -157.83623 -37.177144 -508.06193 0 1698500 -508.06219 -508.06219 -1.4019711 -4.1502483 1.9681457 -2.0238108 -508.06219 0 1698600 -508.06219 -508.06219 -3.8948756 -5.1325679 1.3959245 -7.9479836 -508.06219 0 1698700 -508.06219 -508.06219 -0.0051132233 -0.0026988641 0.019434484 -0.032075289 -508.06219 0 1698800 -508.06219 -508.06219 2.0676283e-05 2.3441671e-05 1.8003905e-05 2.0583273e-05 -508.06219 0 1698900 -508.06219 -508.06219 2.0862719e-07 5.8227728e-08 2.6938052e-07 2.9827333e-07 -508.06219 0 1698986 -508.06219 -508.06219 -1.0803991e-08 -5.3670728e-08 1.3183011e-08 8.0757437e-09 -508.06219 0 Loop time of 0.974909 on 1 procs for 632 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 = -508.058561176 -508.062187578 -508.062187578 Force two-norm initial, final = 0.88259 4.44756e-11 Force max component initial, final = 0.815581 4.23522e-11 Final line search alpha, max atom move = 1 4.23522e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77255 | 0.77255 | 0.77255 | 0.0 | 79.24 Neigh | 0.073662 | 0.073662 | 0.073662 | 0.0 | 7.56 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 2.21 Output | 0.012851 | 0.012851 | 0.012851 | 0.0 | 1.32 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.09358 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 74 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 : 1698986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698986 -508.18571 -508.18571 -302.74219 -22.134177 166.12282 -1052.2152 -508.18571 0 1699000 -508.18845 -508.18845 301.51797 287.72621 479.16577 137.66194 -508.18845 0 1699100 -508.18919 -508.18919 -15.713717 -15.517833 24.228179 -55.851497 -508.18919 0 1699200 -508.1892 -508.1892 0.72249254 0.78930116 0.81280735 0.5653691 -508.1892 0 1699300 -508.1892 -508.1892 0.60748307 0.12326302 0.72083443 0.97835176 -508.1892 0 1699400 -508.1892 -508.1892 0.025978069 0.015813662 0.026629778 0.035490768 -508.1892 0 1699500 -508.1892 -508.1892 0.0018429598 0.0014583749 0.0013526834 0.0027178211 -508.1892 0 1699600 -508.1892 -508.1892 6.5230721e-06 6.9159924e-05 -7.8352286e-05 2.8761579e-05 -508.1892 0 1699700 -508.1892 -508.1892 4.0557731e-07 9.0183693e-07 8.9600969e-07 -5.811147e-07 -508.1892 0 1699800 -508.1892 -508.1892 1.3758985e-09 1.9531703e-09 1.234588e-09 9.399371e-10 -508.1892 0 1699849 -508.1892 -508.1892 3.0708015e-09 -6.3710438e-09 4.4904484e-10 1.5134403e-08 -508.1892 0 Loop time of 1.12647 on 1 procs for 863 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 = -508.185706836 -508.189202025 -508.189202025 Force two-norm initial, final = 0.876675 1.33237e-11 Force max component initial, final = 0.830421 1.19457e-11 Final line search alpha, max atom move = 1 1.19457e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97242 | 0.97242 | 0.97242 | 0.0 | 86.32 Neigh | 0.03799 | 0.03799 | 0.03799 | 0.0 | 3.37 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 2.58 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.08577 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699849 -508.29587 -508.29587 -324.16971 -282.76321 246.92837 -936.67428 -508.29587 0 1699900 -508.29831 -508.29831 -28.156132 -81.294384 -4.9797246 1.8057113 -508.29831 0 1700000 -508.29838 -508.29838 0.33444605 -0.74745112 0.95197898 0.79881029 -508.29838 0 1700100 -508.29838 -508.29838 -0.072851246 -0.69713837 -0.75277322 1.2313578 -508.29838 0 1700200 -508.29838 -508.29838 0.10698781 -0.026339014 -0.022826776 0.37012923 -508.29838 0 1700300 -508.29838 -508.29838 -0.11975529 -0.21741253 -0.028961654 -0.11289169 -508.29838 0 1700400 -508.29838 -508.29838 -0.00023414983 -0.0003044659 -0.00022355177 -0.00017443183 -508.29838 0 1700500 -508.29838 -508.29838 -0.00011942075 -0.00010616818 -0.00019895426 -5.3139805e-05 -508.29838 0 1700600 -508.29838 -508.29838 2.3063458e-06 1.5794649e-06 2.7727754e-06 2.566797e-06 -508.29838 0 1700673 -508.29838 -508.29838 1.4087466e-08 6.1753023e-08 -5.0295741e-09 -1.4461049e-08 -508.29838 0 Loop time of 0.958637 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.295869295 -508.29838141 -508.29838141 Force two-norm initial, final = 0.823061 5.30134e-11 Force max component initial, final = 0.739066 4.87187e-11 Final line search alpha, max atom move = 1 4.87187e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81709 | 0.81709 | 0.81709 | 0.0 | 85.24 Neigh | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.96 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 2.88 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.08442 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700673 -508.38162 -508.38162 -276.09894 -487.42513 345.42806 -686.29975 -508.38162 0 1700700 -508.38279 -508.38279 -37.263585 -19.657177 -32.014536 -60.119042 -508.38279 0 1700800 -508.38289 -508.38289 -15.567483 -10.500501 -27.430449 -8.7714983 -508.38289 0 1700900 -508.3829 -508.3829 -4.5318374 -5.2808243 -4.4108396 -3.9038482 -508.3829 0 1701000 -508.3829 -508.3829 -1.2198812 -0.93576333 0.35630119 -3.0801816 -508.3829 0 1701100 -508.3829 -508.3829 0.014112821 -0.073966612 0.068488519 0.047816557 -508.3829 0 1701200 -508.3829 -508.3829 0.35097451 0.37334513 0.29786735 0.38171104 -508.3829 0 1701300 -508.3829 -508.3829 -0.25152422 -0.22821606 -0.22732112 -0.29903549 -508.3829 0 1701400 -508.3829 -508.3829 0.00018072444 0.00053193299 0.00041403628 -0.00040379595 -508.3829 0 1701500 -508.3829 -508.3829 1.1176455e-06 -2.7849812e-05 3.7073812e-05 -5.8710638e-06 -508.3829 0 1701600 -508.3829 -508.3829 -3.0546938e-08 -1.6407196e-08 -4.5411329e-08 -2.9822289e-08 -508.3829 0 1701700 -508.3829 -508.3829 -1.0759629e-08 -3.3388526e-08 -1.9330349e-08 2.043999e-08 -508.3829 0 1701719 -508.3829 -508.3829 -5.0290747e-09 1.8500731e-09 -1.3297745e-09 -1.5607523e-08 -508.3829 0 Loop time of 1.60746 on 1 procs for 1046 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.381618924 -508.382903786 -508.382903786 Force two-norm initial, final = 0.732057 1.43832e-11 Force max component initial, final = 0.541398 1.23128e-11 Final line search alpha, max atom move = 1 1.23128e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 85.59 Neigh | 0.070368 | 0.070368 | 0.070368 | 0.0 | 4.38 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 2.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.07 Other | | 0.1162 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 135 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 : 1701719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701719 -508.43675 -508.43675 -170.4745 -583.37977 426.65815 -354.70188 -508.43675 0 1701800 -508.43716 -508.43716 -3.4700119 9.5875674 -11.262697 -8.734906 -508.43716 0 1701900 -508.43716 -508.43716 4.6539973 1.6608552 5.6888462 6.6122905 -508.43716 0 1702000 -508.43716 -508.43716 -4.3351309 -2.1885009 -5.9178857 -4.8990061 -508.43716 0 1702100 -508.43716 -508.43716 0.024715042 -0.11113343 0.073303406 0.11197515 -508.43716 0 1702200 -508.43716 -508.43716 -0.0088444005 0.039491421 -0.0094210178 -0.056603604 -508.43716 0 1702201 -508.43716 -508.43716 -0.054808396 -0.12079735 -0.30827413 0.26464629 -508.43716 0 Loop time of 0.616505 on 1 procs for 482 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 = -508.436753499 -508.437163945 -508.437163945 Force two-norm initial, final = 0.638792 0.000349187 Force max component initial, final = 0.460133 0.00024306 Final line search alpha, max atom move = 1 0.00024306 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51268 | 0.51268 | 0.51268 | 0.0 | 83.16 Neigh | 0.040578 | 0.040578 | 0.040578 | 0.0 | 6.58 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 2.56 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.04684 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702201 -508.45854 -508.45854 -28.800411 -561.4191 484.49664 -9.4787779 -508.45854 0 1702300 -508.45868 -508.45868 1.3275018 3.9391408 -2.2549661 2.2983308 -508.45868 0 1702400 -508.45869 -508.45869 -4.2871928 -1.4863163 -6.7610745 -4.6141875 -508.45869 0 1702500 -508.45869 -508.45869 0.78118235 1.9937311 -0.0083526515 0.35816862 -508.45869 0 1702600 -508.45869 -508.45869 -0.034460928 -0.24053483 -0.12385922 0.26101126 -508.45869 0 1702700 -508.45869 -508.45869 0.0076786554 0.0051200911 0.0089094088 0.0090064662 -508.45869 0 1702800 -508.45869 -508.45869 -1.5571051e-06 8.7349738e-05 -5.676832e-06 -8.6344221e-05 -508.45869 0 1702900 -508.45869 -508.45869 -1.424376e-05 -1.1455368e-05 -1.5268708e-05 -1.6007205e-05 -508.45869 0 1702967 -508.45869 -508.45869 5.5967437e-07 5.3923342e-07 6.198167e-07 5.19973e-07 -508.45869 0 Loop time of 0.789037 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.458543629 -508.458686579 -508.458686579 Force two-norm initial, final = 0.585367 7.73308e-10 Force max component initial, final = 0.442769 4.8869e-10 Final line search alpha, max atom move = 1 4.8869e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69156 | 0.69156 | 0.69156 | 0.0 | 87.65 Neigh | 0.0066113 | 0.0066113 | 0.0066113 | 0.0 | 0.84 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.06817 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702967 -508.44804 -508.44804 92.141344 -494.9665 519.16563 252.2249 -508.44804 0 1703000 -508.44833 -508.44833 12.497683 29.386411 5.0515423 3.0550955 -508.44833 0 1703100 -508.44834 -508.44834 -0.9155982 -4.8266488 1.4925117 0.58734248 -508.44834 0 1703200 -508.44834 -508.44834 -0.088288975 -0.42936447 0.30262659 -0.13812904 -508.44834 0 1703300 -508.44834 -508.44834 -0.038770212 -0.38588719 0.17379464 0.095781909 -508.44834 0 1703400 -508.44834 -508.44834 0.046908779 -0.12211341 0.044419264 0.21842048 -508.44834 0 1703500 -508.44834 -508.44834 0.00023761553 -0.0034962977 0.0043391256 -0.00012998134 -508.44834 0 1703600 -508.44834 -508.44834 0.00040040714 0.00016903643 -0.00038428923 0.0014164742 -508.44834 0 1703700 -508.44834 -508.44834 -5.0138971e-06 -2.5814173e-05 1.5356203e-05 -4.5837211e-06 -508.44834 0 1703723 -508.44834 -508.44834 5.7514862e-07 7.5014127e-07 7.7305871e-07 2.0224587e-07 -508.44834 0 Loop time of 1.47203 on 1 procs for 756 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 = -508.448041772 -508.448344272 -508.448344272 Force two-norm initial, final = 0.602877 2.4839e-09 Force max component initial, final = 0.409438 6.09551e-10 Final line search alpha, max atom move = 1 6.09551e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 90.06 Neigh | 0.012104 | 0.012104 | 0.012104 | 0.0 | 0.82 Comm | 0.034751 | 0.034751 | 0.034751 | 0.0 | 2.36 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.09841 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1703723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703723 -508.48683 -508.48683 -147.51877 -57.574268 -61.565359 -323.41669 -508.48683 0 1703800 -508.48707 -508.48707 0.15223926 0.12419471 0.044766085 0.28775699 -508.48707 0 1703900 -508.48707 -508.48707 2.0048346 2.0309394 2.1110443 1.8725202 -508.48707 0 1704000 -508.48707 -508.48707 0.0076997311 0.73278378 -0.30453823 -0.40514635 -508.48707 0 1704100 -508.48707 -508.48707 0.01780002 0.54772556 0.049625317 -0.54395082 -508.48707 0 1704200 -508.48707 -508.48707 0.0010139839 0.0003210043 0.0021605476 0.00056039982 -508.48707 0 1704300 -508.48707 -508.48707 1.1416692e-05 1.583073e-05 1.3821929e-05 4.5974177e-06 -508.48707 0 1704400 -508.48707 -508.48707 1.9078941e-07 1.0017657e-07 4.0944358e-07 6.2748074e-08 -508.48707 0 1704500 -508.48707 -508.48707 -1.1536306e-08 -9.2313809e-09 -1.0647409e-08 -1.4730128e-08 -508.48707 0 1704565 -508.48707 -508.48707 -1.7391063e-09 -2.9427853e-09 -1.0133122e-09 -1.2612214e-09 -508.48707 0 Loop time of 1.0137 on 1 procs for 842 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 = -508.48683238 -508.487073853 -508.487073853 Force two-norm initial, final = 0.270856 5.31318e-12 Force max component initial, final = 0.255074 2.32073e-12 Final line search alpha, max atom move = 1 2.32073e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87855 | 0.87855 | 0.87855 | 0.0 | 86.67 Neigh | 0.027257 | 0.027257 | 0.027257 | 0.0 | 2.69 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 2.59 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.08056 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704565 -508.44792 -508.44792 146.61417 -442.68564 558.00561 324.52252 -508.44792 0 1704600 -508.44826 -508.44826 6.5162318 7.1483652 7.811118 4.5892123 -508.44826 0 1704700 -508.44827 -508.44827 3.1936793 6.0890076 2.0320629 1.4599674 -508.44827 0 1704800 -508.44827 -508.44827 -0.29671904 -0.51717412 -0.14607363 -0.22690938 -508.44827 0 1704900 -508.44827 -508.44827 -0.051442772 0.13226488 -0.31141096 0.024817768 -508.44827 0 1705000 -508.44827 -508.44827 3.6066221e-05 -0.00018660289 0.00028819592 6.6056361e-06 -508.44827 0 1705012 -508.44827 -508.44827 0.0011969954 0.0011273827 0.0010250528 0.0014385507 -508.44827 0 Loop time of 0.656923 on 1 procs for 447 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 = -508.447924267 -508.448265449 -508.448265449 Force two-norm initial, final = 0.620549 1.85397e-06 Force max component initial, final = 0.440056 1.13446e-06 Final line search alpha, max atom move = 1 1.13446e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59241 | 0.59241 | 0.59241 | 0.0 | 90.18 Neigh | 0.0096648 | 0.0096648 | 0.0096648 | 0.0 | 1.47 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 2.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.04082 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22410 ave 22410 max 22410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22410 Ave neighs/atom = 193.19 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705012 -508.38231 -508.38231 171.90675 -422.84744 564.66968 373.89802 -508.38231 0 1705100 -508.38268 -508.38268 0.37441723 0.28598424 2.913203 -2.0759355 -508.38268 0 1705200 -508.38268 -508.38268 0.52892044 1.9041808 0.22219023 -0.5396097 -508.38268 0 1705300 -508.38268 -508.38268 0.18510395 0.33223895 0.14549819 0.077574715 -508.38268 0 1705400 -508.38268 -508.38268 -0.021668815 -0.022664313 -0.02203961 -0.020302523 -508.38268 0 1705500 -508.38268 -508.38268 9.8550485e-06 1.4287348e-05 2.7081135e-06 1.2569684e-05 -508.38268 0 1705600 -508.38268 -508.38268 -3.7121809e-08 -1.3853553e-07 6.965421e-08 -4.2484105e-08 -508.38268 0 1705700 -508.38268 -508.38268 -3.6151207e-09 -6.83854e-09 -2.5678532e-09 -1.4389691e-09 -508.38268 0 1705718 -508.38268 -508.38268 -6.0837968e-09 -6.7480149e-09 -6.2813446e-09 -5.2220308e-09 -508.38268 0 Loop time of 0.710998 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.382309337 -508.382681391 -508.382681391 Force two-norm initial, final = 0.633036 1.04628e-11 Force max component initial, final = 0.445348 5.32393e-12 Final line search alpha, max atom move = 1 5.32393e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 87.10 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 1.56 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.74 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.06029 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705718 -508.29665 -508.29665 212.15545 -351.25044 543.94106 443.77574 -508.29665 0 1705800 -508.29715 -508.29715 -41.663134 -15.427279 -59.493099 -50.069024 -508.29715 0 1705900 -508.29715 -508.29715 0.51181397 0.61797665 0.62962581 0.28783946 -508.29715 0 1706000 -508.29715 -508.29715 -0.090191457 -0.29845256 0.047107612 -0.019229422 -508.29715 0 1706100 -508.29715 -508.29715 -0.0015292979 -0.0013377429 -0.0017256862 -0.0015244646 -508.29715 0 1706200 -508.29715 -508.29715 -1.1720224e-07 7.6932815e-07 7.5207816e-07 -1.873013e-06 -508.29715 0 1706254 -508.29715 -508.29715 7.1995388e-09 -6.6774716e-08 -4.7227938e-08 1.3560127e-07 -508.29715 0 Loop time of 0.735711 on 1 procs for 536 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 = -508.296652779 -508.297153672 -508.297153672 Force two-norm initial, final = 0.624385 1.26787e-10 Force max component initial, final = 0.429041 1.06958e-10 Final line search alpha, max atom move = 1 1.06958e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63111 | 0.63111 | 0.63111 | 0.0 | 85.78 Neigh | 0.01192 | 0.01192 | 0.01192 | 0.0 | 1.62 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 3.80 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.07 Other | | 0.06407 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706254 -508.20422 -508.20422 326.45384 -132.45921 489.96291 621.85783 -508.20422 0 1706300 -508.20532 -508.20532 -18.043835 -23.375585 -4.194972 -26.560947 -508.20532 0 1706400 -508.20537 -508.20537 -2.1034031 -1.9939778 -2.9653723 -1.3508593 -508.20537 0 1706500 -508.20537 -508.20537 -1.2790663 -0.57619807 -1.4027858 -1.8582149 -508.20537 0 1706600 -508.20537 -508.20537 0.30007334 0.37749332 0.3421429 0.18058378 -508.20537 0 1706700 -508.20537 -508.20537 0.00030763643 0.00037409006 0.00010737191 0.00044144733 -508.20537 0 1706800 -508.20537 -508.20537 -4.6518118e-06 4.6226104e-05 5.057453e-05 -0.00011075607 -508.20537 0 1706900 -508.20537 -508.20537 5.8371679e-07 9.9681937e-07 9.4414933e-07 -1.8981834e-07 -508.20537 0 1706979 -508.20537 -508.20537 1.2629133e-08 1.1390738e-08 1.372348e-08 1.2773182e-08 -508.20537 0 Loop time of 1.06397 on 1 procs for 725 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 = -508.204221056 -508.205367288 -508.205367288 Force two-norm initial, final = 0.647128 2.21977e-11 Force max component initial, final = 0.490562 1.08269e-11 Final line search alpha, max atom move = 1 1.08269e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89009 | 0.89009 | 0.89009 | 0.0 | 83.66 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 2.89 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 2.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.1199 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706979 -508.12339 -508.12339 393.07062 74.436412 400.28415 704.4913 -508.12339 0 1707000 -508.12489 -508.12489 -36.588057 40.591484 -57.480796 -92.87486 -508.12489 0 1707100 -508.12506 -508.12506 8.2816842 17.699346 3.7106736 3.4350333 -508.12506 0 1707200 -508.12506 -508.12506 -1.1635418 -2.9903252 -1.2408963 0.7405962 -508.12506 0 1707300 -508.12506 -508.12506 0.14460935 0.39936894 1.3840075 -1.3495484 -508.12506 0 1707400 -508.12506 -508.12506 -0.0036752717 -0.087714356 -0.10727142 0.18395996 -508.12506 0 1707500 -508.12506 -508.12506 -0.028979755 -0.026096698 -0.13115709 0.070314519 -508.12506 0 1707600 -508.12506 -508.12506 0.0029619215 0.0024552432 0.00067963028 0.005750891 -508.12506 0 1707700 -508.12506 -508.12506 -1.3027605e-05 -1.6092145e-05 -1.1880335e-05 -1.1110336e-05 -508.12506 0 1707800 -508.12506 -508.12506 9.6954888e-07 2.871673e-07 1.4110589e-06 1.2104204e-06 -508.12506 0 1707889 -508.12506 -508.12506 4.8105465e-09 5.6358857e-09 7.417782e-09 1.3779717e-09 -508.12506 0 Loop time of 1.35688 on 1 procs for 910 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 = -508.123385862 -508.125060741 -508.125060741 Force two-norm initial, final = 0.662507 8.22366e-12 Force max component initial, final = 0.555874 5.85427e-12 Final line search alpha, max atom move = 1 5.85427e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 86.08 Neigh | 0.047831 | 0.047831 | 0.047831 | 0.0 | 3.53 Comm | 0.031365 | 0.031365 | 0.031365 | 0.0 | 2.31 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.08 Other | | 0.1084 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707889 -508.06334 -508.06334 266.23622 14.031627 281.00004 503.677 -508.06334 0 1707900 -508.06406 -508.06406 -74.211109 -155.94415 -53.170767 -13.518412 -508.06406 0 1708000 -508.06426 -508.06426 6.6857678 2.1422203 11.769334 6.1457489 -508.06426 0 1708100 -508.06426 -508.06426 0.20820071 0.13258094 0.38720949 0.10481169 -508.06426 0 1708200 -508.06426 -508.06426 -0.001725758 -0.002228964 -0.00722365 0.0042753399 -508.06426 0 1708300 -508.06426 -508.06426 -1.1096126e-08 -2.5679781e-08 -1.6495601e-08 8.8870032e-09 -508.06426 0 1708400 -508.06426 -508.06426 -5.5606528e-08 -8.8628299e-08 -9.8223388e-09 -6.8368945e-08 -508.06426 0 1708408 -508.06426 -508.06426 -8.8572965e-09 -9.6323951e-09 -4.9366835e-09 -1.2002811e-08 -508.06426 0 Loop time of 0.736474 on 1 procs for 519 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.063336051 -508.064261003 -508.064261003 Force two-norm initial, final = 0.470813 1.53444e-11 Force max component initial, final = 0.397538 9.47391e-12 Final line search alpha, max atom move = 1 9.47391e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61726 | 0.61726 | 0.61726 | 0.0 | 83.81 Neigh | 0.030785 | 0.030785 | 0.030785 | 0.0 | 4.18 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.52 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.06913 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708408 -508.02273 -508.02273 101.67251 -96.391905 151.53865 249.87079 -508.02273 0 1708500 -508.02297 -508.02297 -7.4860123 -8.8739939 -11.070116 -2.5139273 -508.02297 0 1708600 -508.02297 -508.02297 -1.2408975 -0.26350509 -1.6099591 -1.8492282 -508.02297 0 1708700 -508.02297 -508.02297 -0.27266417 -0.42572749 -0.41788329 0.025618248 -508.02297 0 1708800 -508.02297 -508.02297 0.069068198 0.94288077 0.67530919 -1.4109854 -508.02297 0 1708900 -508.02297 -508.02297 -0.0021807358 -0.023289788 0.00035267379 0.016394907 -508.02297 0 1709000 -508.02297 -508.02297 -4.1434238e-05 -5.2193998e-05 -6.110561e-05 -1.1003104e-05 -508.02297 0 1709100 -508.02297 -508.02297 -2.9655508e-05 -1.5375253e-05 -4.3886107e-05 -2.9705164e-05 -508.02297 0 1709200 -508.02297 -508.02297 6.6845616e-07 9.9757546e-07 6.4513604e-07 3.6265699e-07 -508.02297 0 1709300 -508.02297 -508.02297 2.1036562e-08 4.0430614e-08 -1.5673264e-08 3.8352335e-08 -508.02297 0 1709344 -508.02297 -508.02297 8.6099772e-09 2.4572581e-09 1.4846058e-08 8.5266153e-09 -508.02297 0 Loop time of 1.34001 on 1 procs for 936 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 = -508.022726969 -508.022974127 -508.022974127 Force two-norm initial, final = 0.250187 1.37708e-11 Force max component initial, final = 0.197258 1.17207e-11 Final line search alpha, max atom move = 1 1.17207e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 86.26 Neigh | 0.018645 | 0.018645 | 0.018645 | 0.0 | 1.39 Comm | 0.044768 | 0.044768 | 0.044768 | 0.0 | 3.34 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1194 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709344 -508.0006 -508.0006 -10.48906 -89.410204 28.119551 29.823473 -508.0006 0 1709400 -508.00061 -508.00061 -0.35113884 -0.45230032 -0.50146001 -0.099656196 -508.00061 0 1709500 -508.00061 -508.00061 0.7509565 0.64460565 1.0321692 0.5760946 -508.00061 0 1709600 -508.00061 -508.00061 0.039415193 0.022693006 -0.026731846 0.12228442 -508.00061 0 1709700 -508.00061 -508.00061 0.00081730873 0.00099979768 0.00095802266 0.00049410584 -508.00061 0 1709800 -508.00061 -508.00061 -1.1072124e-08 -3.2322602e-08 4.3541953e-09 -5.2479638e-09 -508.00061 0 1709900 -508.00061 -508.00061 -8.1246545e-09 -7.2244976e-09 -1.118147e-08 -5.9679965e-09 -508.00061 0 1709929 -508.00061 -508.00061 -6.3813677e-09 -9.0524969e-09 -3.3634428e-09 -6.7281634e-09 -508.00061 0 Loop time of 0.661967 on 1 procs for 585 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 = -508.000596062 -508.000613199 -508.000613199 Force two-norm initial, final = 0.0790666 1.02202e-11 Force max component initial, final = 0.0705905 7.14732e-12 Final line search alpha, max atom move = 1 7.14732e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5723 | 0.5723 | 0.5723 | 0.0 | 86.46 Neigh | 0.0074863 | 0.0074863 | 0.0074863 | 0.0 | 1.13 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 4.41 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05225 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709929 -507.99788 -507.99788 -102.10639 -55.897627 -92.139376 -158.28217 -507.99788 0 1710000 -507.99805 -507.99805 -9.5634092 -16.582292 -5.4144945 -6.6934414 -507.99805 0 1710100 -507.99806 -507.99806 0.72076695 1.7821844 0.96411648 -0.58400005 -507.99806 0 1710200 -507.99806 -507.99806 0.13412964 -0.055315303 0.087659278 0.37004495 -507.99806 0 1710300 -507.99806 -507.99806 0.067508802 -0.29702843 0.43901438 0.060540451 -507.99806 0 1710400 -507.99806 -507.99806 -6.1283744e-05 0.0026044021 0.0032865756 -0.0060748289 -507.99806 0 1710500 -507.99806 -507.99806 8.5625739e-05 0.0001364437 8.8918608e-05 3.1514904e-05 -507.99806 0 1710600 -507.99806 -507.99806 3.174563e-06 2.2148713e-06 2.9032204e-06 4.4055972e-06 -507.99806 0 1710700 -507.99806 -507.99806 -3.4594405e-08 -4.4888408e-08 -2.351882e-08 -3.5375986e-08 -507.99806 0 1710800 -507.99806 -507.99806 1.2563314e-08 9.2979203e-09 2.0034892e-08 8.3571306e-09 -507.99806 0 1710900 -507.99806 -507.99806 2.9302397e-09 1.5968168e-08 1.4431612e-08 -2.160906e-08 -507.99806 0 1710941 -507.99806 -507.99806 -9.0060097e-09 -7.4933162e-09 -8.9302265e-09 -1.0594486e-08 -507.99806 0 Loop time of 1.75939 on 1 procs for 1012 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 = -507.997881707 -507.998055974 -507.998055974 Force two-norm initial, final = 0.160464 1.38792e-11 Force max component initial, final = 0.124965 8.36419e-12 Final line search alpha, max atom move = 1 8.36419e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 89.20 Neigh | 0.013834 | 0.013834 | 0.013834 | 0.0 | 0.79 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 1.89 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.06 Other | | 0.1416 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710941 -508.01675 -508.01675 -211.54602 -95.601775 -213.71358 -325.32272 -508.01675 0 1711000 -508.01743 -508.01743 -25.348005 -25.524862 -35.881454 -14.6377 -508.01743 0 1711100 -508.01745 -508.01745 3.6962188 2.0440659 3.0508449 5.9937455 -508.01745 0 1711200 -508.01745 -508.01745 -0.92840295 -2.2730086 -1.6778799 1.1656796 -508.01745 0 1711300 -508.01745 -508.01745 0.41647475 0.27846525 0.30601107 0.66494793 -508.01745 0 1711400 -508.01745 -508.01745 -0.032658448 -0.05952321 -0.017821308 -0.020630826 -508.01745 0 1711424 -508.01745 -508.01745 0.010021443 0.0095839421 0.012653486 0.0078269 -508.01745 0 Loop time of 0.878592 on 1 procs for 483 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.01674681 -508.017451728 -508.017451728 Force two-norm initial, final = 0.333885 1.46149e-05 Force max component initial, final = 0.256821 9.98722e-06 Final line search alpha, max atom move = 1 9.98722e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72873 | 0.72873 | 0.72873 | 0.0 | 82.94 Neigh | 0.046492 | 0.046492 | 0.046492 | 0.0 | 5.29 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 2.14 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.08389 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711424 -508.05853 -508.05853 -275.18562 -78.942723 -326.19143 -420.42271 -508.05853 0 1711500 -508.05977 -508.05977 -41.264656 -47.511756 -20.209833 -56.072379 -508.05977 0 1711600 -508.05977 -508.05977 -0.30484701 0.99652524 -1.0545425 -0.85652376 -508.05977 0 1711700 -508.05977 -508.05977 -0.57798379 -1.244311 0.90954301 -1.3991833 -508.05977 0 1711800 -508.05977 -508.05977 -0.058019665 -0.18790446 -0.20757249 0.22141795 -508.05977 0 1711900 -508.05977 -508.05977 0.15769913 0.063728357 0.21597805 0.19339097 -508.05977 0 1712000 -508.05977 -508.05977 0.0027182644 -0.00039700166 0.0021120652 0.0064397297 -508.05977 0 1712100 -508.05977 -508.05977 -0.00024988709 -0.0064390382 0.0011879313 0.0045014457 -508.05977 0 1712200 -508.05977 -508.05977 -3.714495e-07 4.5610095e-06 3.9620339e-06 -9.6373919e-06 -508.05977 0 1712300 -508.05977 -508.05977 -9.9322695e-10 -4.4169299e-09 -6.5912739e-10 2.0963764e-09 -508.05977 0 1712399 -508.05977 -508.05977 2.1740894e-09 3.9126769e-09 3.1618839e-09 -5.522927e-10 -508.05977 0 Loop time of 1.17224 on 1 procs for 975 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 = -508.058527229 -508.059773786 -508.059773786 Force two-norm initial, final = 0.448723 4.51793e-12 Force max component initial, final = 0.331826 3.0874e-12 Final line search alpha, max atom move = 1 3.0874e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 85.97 Neigh | 0.027065 | 0.027065 | 0.027065 | 0.0 | 2.31 Comm | 0.03298 | 0.03298 | 0.03298 | 0.0 | 2.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.10 Other | | 0.1031 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22338 ave 22338 max 22338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22338 Ave neighs/atom = 192.569 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712399 -508.11705 -508.11705 -148.49454 208.61016 -416.75109 -237.3427 -508.11705 0 1712400 -508.1171 -508.1171 143.01286 232.98528 64.639346 131.41396 -508.1171 0 1712500 -508.11771 -508.11771 -10.528095 -7.0856483 -21.902994 -2.5956426 -508.11771 0 1712600 -508.11771 -508.11771 -0.29435304 -0.69460681 -0.35488904 0.16643671 -508.11771 0 1712700 -508.11771 -508.11771 0.12190507 0.1491342 0.14084513 0.075735875 -508.11771 0 1712800 -508.11771 -508.11771 0.016261784 -0.052621927 0.028310762 0.073096516 -508.11771 0 1712900 -508.11771 -508.11771 3.7398935e-05 -0.00046092622 -4.955297e-05 0.00062267599 -508.11771 0 1713000 -508.11771 -508.11771 6.3691632e-08 3.5255776e-07 3.34318e-07 -4.9580087e-07 -508.11771 0 1713100 -508.11771 -508.11771 -2.7109874e-09 -6.1562987e-10 -1.4763222e-09 -6.0410102e-09 -508.11771 0 1713116 -508.11771 -508.11771 -2.5845611e-09 -9.466958e-10 -6.2287599e-09 -5.7822751e-10 -508.11771 0 Loop time of 1.1132 on 1 procs for 717 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.117051549 -508.117711963 -508.117711963 Force two-norm initial, final = 0.428279 8.36426e-12 Force max component initial, final = 0.328841 4.91496e-12 Final line search alpha, max atom move = 1 4.91496e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92903 | 0.92903 | 0.92903 | 0.0 | 83.46 Neigh | 0.033805 | 0.033805 | 0.033805 | 0.0 | 3.04 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 3.64 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.1088 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713116 -508.17492 -508.17492 32.8017 527.44174 -481.63839 52.601749 -508.17492 0 1713200 -508.17511 -508.17511 -5.6623273 -0.76812096 -6.4786521 -9.7402088 -508.17511 0 1713300 -508.17511 -508.17511 -0.31952078 1.0200212 -0.46753361 -1.51105 -508.17511 0 1713400 -508.17511 -508.17511 0.37162387 1.9539492 -0.45254195 -0.3865356 -508.17511 0 1713500 -508.17511 -508.17511 -0.0094885791 -0.078309686 0.0041321385 0.04571181 -508.17511 0 1713600 -508.17511 -508.17511 0.0033249778 0.0071583578 0.0015849958 0.0012315799 -508.17511 0 1713700 -508.17511 -508.17511 2.4056953e-05 -0.00020214688 -6.2259641e-06 0.00028054371 -508.17511 0 1713800 -508.17511 -508.17511 2.5258852e-08 1.9192353e-06 -1.162412e-06 -6.8104674e-07 -508.17511 0 1713900 -508.17511 -508.17511 -3.9918302e-08 2.8506893e-08 -4.0749319e-08 -1.0751248e-07 -508.17511 0 1713926 -508.17511 -508.17511 -5.5000499e-09 -3.4098881e-09 -5.3802819e-09 -7.7099798e-09 -508.17511 0 Loop time of 1.18221 on 1 procs for 810 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 = -508.174920802 -508.175114713 -508.175114713 Force two-norm initial, final = 0.567372 1.06533e-11 Force max component initial, final = 0.416125 6.08277e-12 Final line search alpha, max atom move = 1 6.08277e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 87.35 Neigh | 0.0025589 | 0.0025589 | 0.0025589 | 0.0 | 0.22 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 2.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.08 Other | | 0.1111 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713926 -508.21991 -508.21991 81.527091 634.81869 -523.57963 133.34222 -508.21991 0 1714000 -508.2201 -508.2201 0.53511599 -2.7452714 6.5727772 -2.2221578 -508.2201 0 1714100 -508.2201 -508.2201 -0.22910262 0.21760418 -1.0851277 0.18021563 -508.2201 0 1714200 -508.2201 -508.2201 -0.11933183 -0.29716136 -0.038227749 -0.022606392 -508.2201 0 1714300 -508.2201 -508.2201 0.0015556665 0.010483856 -0.011554458 0.0057376013 -508.2201 0 1714400 -508.2201 -508.2201 6.7280309e-07 4.6900552e-07 5.4615972e-07 1.003244e-06 -508.2201 0 1714500 -508.2201 -508.2201 1.1466045e-07 1.0818596e-07 -2.618621e-07 4.9765749e-07 -508.2201 0 1714600 -508.2201 -508.2201 -6.5987678e-08 -9.6320029e-08 -3.1409357e-09 -9.850207e-08 -508.2201 0 1714617 -508.2201 -508.2201 6.6595311e-09 6.5699641e-09 8.4502877e-09 4.9583414e-09 -508.2201 0 Loop time of 1.16541 on 1 procs for 691 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 = -508.219912735 -508.220097776 -508.220097776 Force two-norm initial, final = 0.658451 1.37408e-11 Force max component initial, final = 0.500848 6.6693e-12 Final line search alpha, max atom move = 1 6.6693e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 88.71 Neigh | 0.0087986 | 0.0087986 | 0.0087986 | 0.0 | 0.75 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 1.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.09929 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714617 -508.24671 -508.24671 36.401034 616.11583 -547.53351 40.620777 -508.24671 0 1714700 -508.2469 -508.2469 0.47441201 2.9213629 0.22936053 -1.7274874 -508.2469 0 1714800 -508.2469 -508.2469 -2.5042376 -2.843684 -1.1190092 -3.5500196 -508.2469 0 1714900 -508.2469 -508.2469 0.19640698 0.53442983 -0.39313032 0.44792142 -508.2469 0 1715000 -508.2469 -508.2469 -0.51331428 -0.80406078 -0.47822807 -0.25765401 -508.2469 0 1715100 -508.2469 -508.2469 0.00025444686 -6.0205579e-05 0.00014587093 0.00067767523 -508.2469 0 1715200 -508.2469 -508.2469 7.2834628e-06 -2.0787337e-06 3.9275767e-05 -1.5346645e-05 -508.2469 0 1715250 -508.2469 -508.2469 1.618503e-07 2.4383104e-07 -5.0500966e-07 7.4672951e-07 -508.2469 0 Loop time of 1.02014 on 1 procs for 633 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.246713397 -508.246898577 -508.246898577 Force two-norm initial, final = 0.651993 8.83421e-10 Force max component initial, final = 0.486119 5.8918e-10 Final line search alpha, max atom move = 1 5.8918e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93058 | 0.93058 | 0.93058 | 0.0 | 91.22 Neigh | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 0.50 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 1.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.07 Other | | 0.06376 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715250 -508.25263 -508.25263 -29.374479 559.84251 -555.85451 -92.111436 -508.25263 0 1715300 -508.25282 -508.25282 8.9748605 13.881707 18.179321 -5.1364468 -508.25282 0 1715400 -508.25283 -508.25283 -0.67536111 -3.0327604 5.3689625 -4.3622855 -508.25283 0 1715500 -508.25283 -508.25283 -0.61616366 -1.0635796 -0.51013317 -0.27477823 -508.25283 0 1715600 -508.25283 -508.25283 0.082147753 0.56265178 0.5553977 -0.87160622 -508.25283 0 1715700 -508.25283 -508.25283 0.45470908 0.30462796 0.63197886 0.42752043 -508.25283 0 1715800 -508.25283 -508.25283 0.0038216514 0.0094786761 0.004533349 -0.0025470709 -508.25283 0 1715900 -508.25283 -508.25283 0.0056145335 0.0057189672 0.0062552596 0.0048693736 -508.25283 0 1716000 -508.25283 -508.25283 3.0270275e-05 5.7548042e-05 4.3935897e-06 2.8869193e-05 -508.25283 0 1716100 -508.25283 -508.25283 -3.3874941e-09 -1.2938531e-08 7.4851191e-09 -4.70907e-09 -508.25283 0 1716200 -508.25283 -508.25283 -9.7543854e-09 -9.0253582e-09 3.9241796e-09 -2.4161978e-08 -508.25283 0 1716215 -508.25283 -508.25283 -2.8710288e-09 -1.0773158e-09 -2.7665784e-09 -4.7691921e-09 -508.25283 0 Loop time of 1.36489 on 1 procs for 965 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.252633817 -508.252828212 -508.252828212 Force two-norm initial, final = 0.627488 4.81727e-12 Force max component initial, final = 0.441727 3.76305e-12 Final line search alpha, max atom move = 1 3.76305e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 85.78 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 0.88 Comm | 0.032242 | 0.032242 | 0.032242 | 0.0 | 2.36 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.08 Other | | 0.1485 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716215 -508.23581 -508.23581 -57.393863 510.56898 -548.45219 -134.29838 -508.23581 0 1716300 -508.23596 -508.23596 -0.11607118 -0.12215561 -0.059580511 -0.16647743 -508.23596 0 1716400 -508.23596 -508.23596 0.010280591 0.017666724 0.0041993238 0.0089757248 -508.23596 0 1716500 -508.23596 -508.23596 0.0015247302 0.0047981494 0.0068207142 -0.0070446731 -508.23596 0 1716600 -508.23596 -508.23596 -0.0001817261 0.0053307815 0.0068177341 -0.012693694 -508.23596 0 1716700 -508.23596 -508.23596 1.0643951e-08 -1.6794407e-08 2.723346e-08 2.1492801e-08 -508.23596 0 1716790 -508.23596 -508.23596 -2.6925777e-09 -1.1315934e-09 2.7301246e-09 -9.6762643e-09 -508.23596 0 Loop time of 1.17864 on 1 procs for 575 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 = -508.23580809 -508.235960292 -508.235960292 Force two-norm initial, final = 0.600828 1.12731e-11 Force max component initial, final = 0.432724 7.63458e-12 Final line search alpha, max atom move = 1 7.63458e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 88.52 Neigh | 0.0082836 | 0.0082836 | 0.0082836 | 0.0 | 0.70 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 1.51 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.1085 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716790 -508.19424 -508.19424 -39.0649 441.12597 -527.03478 -31.285883 -508.19424 0 1716800 -508.19443 -508.19443 -7.3876327 33.751166 -46.414187 -9.4998774 -508.19443 0 1716900 -508.19443 -508.19443 1.5427862 0.72802615 0.25586953 3.6444628 -508.19443 0 1717000 -508.19443 -508.19443 -0.13633037 -1.6190786 1.1464235 0.063663919 -508.19443 0 1717100 -508.19443 -508.19443 -0.44773045 0.01063832 -0.95165124 -0.40217844 -508.19443 0 1717200 -508.19443 -508.19443 -0.015153767 0.017149251 -0.10457553 0.04196498 -508.19443 0 1717300 -508.19443 -508.19443 -0.00025463871 -0.00035969292 -0.00012489381 -0.00027932942 -508.19443 0 1717400 -508.19443 -508.19443 -1.2952167e-06 -4.9993579e-07 -1.8683486e-06 -1.5173657e-06 -508.19443 0 1717500 -508.19443 -508.19443 3.0545238e-09 3.4185791e-09 6.1649608e-09 -4.1996837e-10 -508.19443 0 1717519 -508.19443 -508.19443 -9.2240498e-09 -2.4160465e-08 -7.2929619e-09 3.7812775e-09 -508.19443 0 Loop time of 1.41246 on 1 procs for 729 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.194243649 -508.194433383 -508.194433383 Force two-norm initial, final = 0.545476 2.03551e-11 Force max component initial, final = 0.415805 1.90565e-11 Final line search alpha, max atom move = 1 1.90565e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 91.69 Neigh | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.60 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.09285 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 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 : 1717519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717519 -508.12701 -508.12701 -4.0744988 298.51142 -488.93173 178.19681 -508.12701 0 1717600 -508.12757 -508.12757 -0.58137314 3.5874096 -6.4035426 1.0720136 -508.12757 0 1717700 -508.12757 -508.12757 0.046339079 -0.01353296 0.091525754 0.061024444 -508.12757 0 1717800 -508.12757 -508.12757 -0.0071881777 -0.017003245 1.0421405e-07 -0.0045613926 -508.12757 0 1717900 -508.12757 -508.12757 -0.0001593098 -0.00049851047 0.00066708922 -0.00064650814 -508.12757 0 1718000 -508.12757 -508.12757 5.8251415e-09 8.5270943e-09 6.068811e-09 2.8795194e-09 -508.12757 0 1718100 -508.12757 -508.12757 1.0859544e-08 5.2877785e-09 1.8082863e-08 9.2079907e-09 -508.12757 0 1718108 -508.12757 -508.12757 -3.5857967e-09 -1.0090376e-08 -2.7750203e-09 2.1080065e-09 -508.12757 0 Loop time of 1.14776 on 1 procs for 589 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 = -508.127008749 -508.127573028 -508.127573028 Force two-norm initial, final = 0.486608 1.56151e-11 Force max component initial, final = 0.385737 7.95968e-12 Final line search alpha, max atom move = 1 7.95968e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 89.18 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 1.82 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 1.77 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.07 Other | | 0.082 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718108 -508.03548 -508.03548 36.277037 102.47957 -424.79446 431.14601 -508.03548 0 1718200 -508.0368 -508.0368 -2.7469183 -7.7446106 -4.0819926 3.5858484 -508.0368 0 1718300 -508.03681 -508.03681 0.59276039 -0.68724582 2.1999762 0.26555079 -508.03681 0 1718400 -508.03681 -508.03681 0.26762811 0.38945839 0.099814757 0.31361118 -508.03681 0 1718500 -508.03681 -508.03681 -0.19865873 -0.19787922 -0.23189621 -0.16620074 -508.03681 0 1718600 -508.03681 -508.03681 -1.6471464e-05 -9.8107387e-05 2.5547532e-05 2.3145464e-05 -508.03681 0 1718700 -508.03681 -508.03681 -4.1877927e-07 -3.406017e-06 -3.6734645e-07 2.5170256e-06 -508.03681 0 1718710 -508.03681 -508.03681 1.2528057e-06 6.2935507e-06 -7.4620477e-06 4.926914e-06 -508.03681 0 Loop time of 0.735542 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 = energy tolerance Energy initial, next-to-last, final = -508.03547628 -508.036809269 -508.036809269 Force two-norm initial, final = 0.513086 8.64701e-09 Force max component initial, final = 0.340159 5.88884e-09 Final line search alpha, max atom move = 1 5.88884e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62725 | 0.62725 | 0.62725 | 0.0 | 85.28 Neigh | 0.023254 | 0.023254 | 0.023254 | 0.0 | 3.16 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 2.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06341 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718710 -507.92372 -507.92372 95.374374 -80.877696 -328.91033 695.91114 -507.92372 0 1718800 -507.92627 -507.92627 -15.048992 -4.3915918 -22.188176 -18.567209 -507.92627 0 1718900 -507.92627 -507.92627 1.5070161 1.5063212 0.52714801 2.4875791 -507.92627 0 1719000 -507.92627 -507.92627 0.13789274 0.36402289 0.32692161 -0.27726627 -507.92627 0 1719100 -507.92627 -507.92627 -0.015050319 0.017805394 -0.040715103 -0.022241249 -507.92627 0 1719200 -507.92627 -507.92627 0.0023375635 0.0022599333 0.0011416115 0.0036111458 -507.92627 0 1719300 -507.92627 -507.92627 -0.00017719818 -9.1920006e-05 -0.00035335726 -8.6317272e-05 -507.92627 0 1719400 -507.92627 -507.92627 2.5189435e-06 2.7320489e-05 2.4116868e-05 -4.3880527e-05 -507.92627 0 1719409 -507.92627 -507.92627 2.5104241e-05 2.2356279e-05 2.7841776e-05 2.5114669e-05 -507.92627 0 Loop time of 0.937114 on 1 procs for 699 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 = -507.923721361 -507.926274667 -507.926274667 Force two-norm initial, final = 0.650318 4.08241e-08 Force max component initial, final = 0.5491 2.19741e-08 Final line search alpha, max atom move = 1 2.19741e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79302 | 0.79302 | 0.79302 | 0.0 | 84.62 Neigh | 0.032703 | 0.032703 | 0.032703 | 0.0 | 3.49 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 2.68 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.08527 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719409 -507.79892 -507.79892 151.36999 -209.2462 -242.55169 905.90785 -507.79892 0 1719500 -507.80273 -507.80273 26.073021 90.166155 -34.762832 22.815741 -507.80273 0 1719600 -507.80275 -507.80275 0.095245697 0.18178092 0.059076679 0.044879497 -507.80275 0 1719700 -507.80275 -507.80275 0.010879125 0.026154429 0.0075987567 -0.0011158099 -507.80275 0 1719800 -507.80275 -507.80275 0.0028906035 0.0028406775 -0.010526329 0.016357461 -507.80275 0 1719900 -507.80275 -507.80275 -2.8694282e-08 3.0985772e-07 5.8373281e-07 -9.7967338e-07 -507.80275 0 1720000 -507.80275 -507.80275 -1.5749466e-09 4.8268848e-09 -1.3021305e-09 -8.2495941e-09 -507.80275 0 1720036 -507.80275 -507.80275 1.1795706e-09 1.0909055e-09 2.2559067e-09 1.9189976e-10 -507.80275 0 Loop time of 0.867908 on 1 procs for 627 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 = -507.798915922 -507.80275284 -507.80275284 Force two-norm initial, final = 0.803694 4.7355e-12 Force max component initial, final = 0.714918 1.7808e-12 Final line search alpha, max atom move = 1 1.7808e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 83.00 Neigh | 0.036979 | 0.036979 | 0.036979 | 0.0 | 4.26 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 2.48 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.08821 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720036 -507.66863 -507.66863 183.29224 -309.61598 -186.77729 1046.27 -507.66863 0 1720100 -507.67366 -507.67366 -2.0622399 -4.4214526 2.0162053 -3.7814724 -507.67366 0 1720200 -507.67383 -507.67383 0.65469408 1.9727447 2.1341384 -2.1428008 -507.67383 0 1720300 -507.67383 -507.67383 -1.7055639 -1.8121131 -1.4609019 -1.8436767 -507.67383 0 1720400 -507.67383 -507.67383 -5.2310031 -7.4523332 -3.125001 -5.1156751 -507.67383 0 1720500 -507.67383 -507.67383 -0.38640424 -0.33408515 -0.73886318 -0.086264392 -507.67383 0 1720600 -507.67383 -507.67383 -0.001303167 -0.004825824 -0.0020188869 0.00293521 -507.67383 0 1720613 -507.67383 -507.67383 0.0018212584 0.00499108 0.0016099855 -0.0011372902 -507.67383 0 Loop time of 0.738086 on 1 procs for 577 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 = -507.668629141 -507.673832608 -507.673832608 Force two-norm initial, final = 0.923961 4.27867e-06 Force max component initial, final = 0.825892 3.94171e-06 Final line search alpha, max atom move = 1 3.94171e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63385 | 0.63385 | 0.63385 | 0.0 | 85.88 Neigh | 0.024061 | 0.024061 | 0.024061 | 0.0 | 3.26 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 2.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.05953 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720613 -507.54305 -507.54305 221.02046 -368.09257 -121.41864 1152.5726 -507.54305 0 1720700 -507.54968 -507.54968 -2.1671156 -2.2994877 0.5821706 -4.7840298 -507.54968 0 1720800 -507.54971 -507.54971 2.1837229 2.8278772 2.0309325 1.6923591 -507.54971 0 1720900 -507.54972 -507.54972 -1.1225171 -0.88047337 0.17868918 -2.6657673 -507.54972 0 1721000 -507.54972 -507.54972 0.28351935 1.7382955 -0.26721991 -0.62051754 -507.54972 0 1721100 -507.54972 -507.54972 -0.015012008 0.0087093597 0.062827453 -0.11657284 -507.54972 0 1721200 -507.54972 -507.54972 -0.0017477166 0.0022024479 -0.0072969696 -0.00014862796 -507.54972 0 1721292 -507.54972 -507.54972 -6.9925914e-07 -6.7318506e-06 -2.4661091e-06 7.1001823e-06 -507.54972 0 Loop time of 0.881517 on 1 procs for 679 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 = -507.543052236 -507.549715682 -507.549715682 Force two-norm initial, final = 1.01676 1.43191e-08 Force max component initial, final = 0.910108 5.60617e-09 Final line search alpha, max atom move = 1 5.60617e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72207 | 0.72207 | 0.72207 | 0.0 | 81.91 Neigh | 0.040492 | 0.040492 | 0.040492 | 0.0 | 4.59 Comm | 0.048112 | 0.048112 | 0.048112 | 0.0 | 5.46 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.06991 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721292 -507.43005 -507.43005 123.36508 -511.19036 -117.71005 998.99566 -507.43005 0 1721300 -507.43403 -507.43403 -226.592 -413.32076 -690.67516 424.21993 -507.43403 0 1721400 -507.43545 -507.43545 9.457135 7.3665169 23.622574 -2.617686 -507.43545 0 1721500 -507.43546 -507.43546 -0.20842216 0.15304516 0.13643906 -0.91475071 -507.43546 0 1721600 -507.43546 -507.43546 0.01584024 -0.23200732 0.17505697 0.10447108 -507.43546 0 1721700 -507.43546 -507.43546 -4.514122e-06 -6.6252077e-05 -0.00011103255 0.00016374226 -507.43546 0 1721800 -507.43546 -507.43546 1.7678037e-07 3.1794159e-06 3.7471204e-06 -6.3961952e-06 -507.43546 0 1721898 -507.43546 -507.43546 -5.9460759e-09 1.8400492e-09 -8.7891331e-09 -1.0889144e-08 -507.43546 0 Loop time of 0.790339 on 1 procs for 606 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 = -507.430045501 -507.435463628 -507.435463628 Force two-norm initial, final = 0.942593 1.26361e-11 Force max component initial, final = 0.789181 8.60163e-12 Final line search alpha, max atom move = 1 8.60163e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63326 | 0.63326 | 0.63326 | 0.0 | 80.13 Neigh | 0.03378 | 0.03378 | 0.03378 | 0.0 | 4.27 Comm | 0.036643 | 0.036643 | 0.036643 | 0.0 | 4.64 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.08584 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721898 -507.32754 -507.32754 20.024124 -612.05974 -119.15216 791.28428 -507.32754 0 1721900 -507.3281 -507.3281 452.67455 1061.6363 -386.92177 683.30908 -507.3281 0 1722000 -507.33136 -507.33136 -0.35497396 1.1052372 -2.1815559 0.011396878 -507.33136 0 1722100 -507.33136 -507.33136 -0.58309991 -0.29120042 -0.81183399 -0.64626532 -507.33136 0 1722200 -507.33136 -507.33136 -0.012085432 -0.073411107 -0.026043588 0.0631984 -507.33136 0 1722300 -507.33136 -507.33136 -1.7201826e-07 -5.4442143e-05 2.4182718e-05 2.9743371e-05 -507.33136 0 1722400 -507.33136 -507.33136 -3.4322184e-08 -2.0255099e-07 1.9703678e-07 -9.7452338e-08 -507.33136 0 1722500 -507.33136 -507.33136 2.2108327e-09 2.2524536e-09 9.947285e-10 3.3853159e-09 -507.33136 0 1722550 -507.33136 -507.33136 9.2663063e-12 -1.2975618e-09 3.6698238e-09 -2.3444631e-09 -507.33136 0 Loop time of 0.832775 on 1 procs for 652 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 = -507.327539385 -507.331361251 -507.331361251 Force two-norm initial, final = 0.838273 3.89813e-12 Force max component initial, final = 0.625328 2.90061e-12 Final line search alpha, max atom move = 1 2.90061e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70196 | 0.70196 | 0.70196 | 0.0 | 84.29 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 3.15 Comm | 0.022211 | 0.022211 | 0.022211 | 0.0 | 2.67 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.08146 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722550 -507.23614 -507.23614 -53.758681 -644.05686 -123.29823 606.07905 -507.23614 0 1722600 -507.2386 -507.2386 -79.256998 -62.586197 -74.905131 -100.27967 -507.2386 0 1722700 -507.23869 -507.23869 -0.11802412 -0.31421198 0.23094852 -0.27080891 -507.23869 0 1722800 -507.23869 -507.23869 -0.336434 0.11957507 -0.57516919 -0.55370789 -507.23869 0 1722900 -507.23869 -507.23869 -0.0024604285 -0.0038184367 -0.0062253697 0.0026625208 -507.23869 0 1723000 -507.23869 -507.23869 3.0820866e-05 -0.00014778384 0.00019658795 4.3658494e-05 -507.23869 0 1723100 -507.23869 -507.23869 -3.8725424e-09 -2.5158467e-09 8.3107831e-09 -1.7412564e-08 -507.23869 0 1723200 -507.23869 -507.23869 8.3120793e-10 1.2876385e-09 -4.235594e-09 5.4415793e-09 -507.23869 0 1723202 -507.23869 -507.23869 -1.7980758e-09 -1.7893083e-09 -1.1888382e-09 -2.416081e-09 -507.23869 0 Loop time of 0.916824 on 1 procs for 652 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 = -507.236135172 -507.238688761 -507.238688761 Force two-norm initial, final = 0.738816 3.07473e-12 Force max component initial, final = 0.509127 1.90978e-12 Final line search alpha, max atom move = 1 1.90978e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76526 | 0.76526 | 0.76526 | 0.0 | 83.47 Neigh | 0.029842 | 0.029842 | 0.029842 | 0.0 | 3.25 Comm | 0.054921 | 0.054921 | 0.054921 | 0.0 | 5.99 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.06588 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723202 -507.15788 -507.15788 -92.164758 -597.6923 -133.14458 454.34261 -507.15788 0 1723300 -507.15949 -507.15949 -4.6591098 -3.4389681 -8.5264289 -2.0119325 -507.15949 0 1723400 -507.15949 -507.15949 -0.079094202 -0.27581768 -0.41203733 0.4505724 -507.15949 0 1723500 -507.15949 -507.15949 -0.034644122 -0.068770218 -0.029296723 -0.0058654261 -507.15949 0 1723600 -507.15949 -507.15949 -1.5534888e-05 -1.2199652e-05 -1.5876533e-05 -1.852848e-05 -507.15949 0 1723690 -507.15949 -507.15949 -1.1240259e-08 -1.5700151e-08 -2.3306339e-08 5.2857122e-09 -507.15949 0 Loop time of 0.557516 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.157879765 -507.159493104 -507.159493104 Force two-norm initial, final = 0.627959 2.84591e-11 Force max component initial, final = 0.472578 1.84287e-11 Final line search alpha, max atom move = 1 1.84287e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46806 | 0.46806 | 0.46806 | 0.0 | 83.95 Neigh | 0.023041 | 0.023041 | 0.023041 | 0.0 | 4.13 Comm | 0.01621 | 0.01621 | 0.01621 | 0.0 | 2.91 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04957 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723690 -507.09505 -507.09505 -85.293608 -467.44111 -129.90953 341.46982 -507.09505 0 1723700 -507.09585 -507.09585 -122.49526 -208.46771 83.960624 -242.97869 -507.09585 0 1723800 -507.09602 -507.09602 -2.5474967 -2.2748822 -3.0598886 -2.3077191 -507.09602 0 1723900 -507.09602 -507.09602 -0.12098087 0.4500178 -0.41585904 -0.39710136 -507.09602 0 1724000 -507.09602 -507.09602 -0.4134342 -0.44280947 -0.29839131 -0.49910181 -507.09602 0 1724100 -507.09602 -507.09602 -0.0095392347 -0.28191019 0.16886051 0.084431974 -507.09602 0 1724200 -507.09602 -507.09602 -0.00016394717 -0.0012288805 -0.00045207501 0.001189114 -507.09602 0 1724300 -507.09602 -507.09602 -5.1355031e-06 -7.3262518e-06 -7.0705153e-06 -1.009742e-06 -507.09602 0 1724400 -507.09602 -507.09602 2.2821955e-09 2.2959798e-09 -3.7673922e-09 8.3179989e-09 -507.09602 0 1724488 -507.09602 -507.09602 -1.9282777e-09 1.0336647e-10 -1.2462737e-09 -4.6419259e-09 -507.09602 0 Loop time of 1.07272 on 1 procs for 798 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 = -507.095052418 -507.096023663 -507.096023663 Force two-norm initial, final = 0.488791 7.28171e-12 Force max component initial, final = 0.369649 3.6706e-12 Final line search alpha, max atom move = 1 3.6706e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91748 | 0.91748 | 0.91748 | 0.0 | 85.53 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.22 Comm | 0.051564 | 0.051564 | 0.051564 | 0.0 | 4.81 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.08 Other | | 0.07883 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724488 -507.04972 -507.04972 -44.36432 -279.40848 -109.96298 256.2785 -507.04972 0 1724500 -507.05015 -507.05015 -23.454879 53.291111 -71.184836 -52.470914 -507.05015 0 1724600 -507.05026 -507.05026 -5.0396491 -6.8560557 -12.185911 3.923019 -507.05026 0 1724700 -507.05026 -507.05026 0.27526077 0.41759363 0.11429328 0.2938954 -507.05026 0 1724800 -507.05026 -507.05026 -0.0016395253 -0.0012672522 -0.0021776193 -0.0014737043 -507.05026 0 1724900 -507.05026 -507.05026 -6.5308075e-08 4.7173573e-06 -6.115492e-06 1.2022105e-06 -507.05026 0 1724998 -507.05026 -507.05026 -9.9526541e-09 -2.8327035e-10 -1.0956193e-08 -1.8618499e-08 -507.05026 0 Loop time of 0.624431 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.049722817 -507.050259351 -507.050259351 Force two-norm initial, final = 0.328273 1.91295e-11 Force max component initial, final = 0.220981 1.47249e-11 Final line search alpha, max atom move = 1 1.47249e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52819 | 0.52819 | 0.52819 | 0.0 | 84.59 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 3.60 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 2.91 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.09 Other | | 0.05489 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724998 -507.02294 -507.02294 -5.5040431 -105.10448 -83.593997 172.18635 -507.02294 0 1725000 -507.02296 -507.02296 -234.17176 -197.53624 -242.46831 -262.51072 -507.02296 0 1725100 -507.02316 -507.02316 1.7217137 2.5283112 -2.5257794 5.1626092 -507.02316 0 1725200 -507.02316 -507.02316 0.29168264 2.9308346 0.58911256 -2.6448993 -507.02316 0 1725300 -507.02316 -507.02316 -1.102063 -2.0654775 -1.2583419 0.017630268 -507.02316 0 1725400 -507.02316 -507.02316 0.25195942 0.46109813 0.11732883 0.17745129 -507.02316 0 1725500 -507.02316 -507.02316 0.00011971122 -3.0939589e-05 1.6665054e-05 0.00037340819 -507.02316 0 1725600 -507.02316 -507.02316 1.4244416e-06 3.9824134e-06 9.6285084e-06 -9.3375969e-06 -507.02316 0 1725700 -507.02316 -507.02316 5.2175866e-08 4.955706e-08 4.7192617e-08 5.977792e-08 -507.02316 0 1725800 -507.02316 -507.02316 5.2582861e-10 -1.0749087e-08 3.5699789e-08 -2.3373216e-08 -507.02316 0 1725870 -507.02316 -507.02316 -5.3702208e-09 -4.4494301e-09 -4.0163175e-09 -7.6449147e-09 -507.02316 0 Loop time of 1.3408 on 1 procs for 872 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 = -507.02293834 -507.023160371 -507.023160371 Force two-norm initial, final = 0.184213 8.34984e-12 Force max component initial, final = 0.136195 6.04698e-12 Final line search alpha, max atom move = 1 6.04698e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 88.96 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.06 Comm | 0.028737 | 0.028737 | 0.028737 | 0.0 | 2.14 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.07 Other | | 0.1039 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725870 -507.01405 -507.01405 3.3290087 -1.870941 -55.784605 67.642572 -507.01405 0 1725900 -507.01408 -507.01408 9.9645047 9.4432509 -8.7916061 29.241869 -507.01408 0 1726000 -507.01408 -507.01408 -0.1309614 -0.14276743 -0.11102661 -0.13909015 -507.01408 0 1726100 -507.01408 -507.01408 -0.15148277 0.11338731 -0.26703227 -0.30080336 -507.01408 0 1726200 -507.01408 -507.01408 -0.018945954 -0.050008992 0.015866997 -0.022695865 -507.01408 0 1726300 -507.01408 -507.01408 4.0158991e-07 2.9777054e-08 4.4595602e-07 7.2903665e-07 -507.01408 0 1726400 -507.01408 -507.01408 6.8462054e-08 7.3626813e-08 1.9568819e-09 1.2980247e-07 -507.01408 0 1726420 -507.01408 -507.01408 6.1562964e-09 5.648448e-09 1.5006057e-09 1.1319836e-08 -507.01408 0 Loop time of 0.611834 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.014051678 -507.014082449 -507.014082449 Force two-norm initial, final = 0.073136 1.08736e-11 Force max component initial, final = 0.0535086 8.95457e-12 Final line search alpha, max atom move = 1 8.95457e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53699 | 0.53699 | 0.53699 | 0.0 | 87.77 Neigh | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.34 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 2.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05512 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726420 -507.02256 -507.02256 12.634077 103.7944 -23.402455 -42.489714 -507.02256 0 1726500 -507.02259 -507.02259 -0.0319605 -0.011539776 -0.068699448 -0.015642277 -507.02259 0 1726600 -507.02259 -507.02259 0.013701322 -0.007348605 0.057234514 -0.008781943 -507.02259 0 1726700 -507.02259 -507.02259 -0.015776932 -0.019056891 0.0049484294 -0.033222335 -507.02259 0 1726800 -507.02259 -507.02259 0.0030724538 0.0047099123 0.0061525414 -0.0016450923 -507.02259 0 1726900 -507.02259 -507.02259 -1.0903889e-07 3.5610485e-06 -4.0417322e-06 1.5356701e-07 -507.02259 0 1726962 -507.02259 -507.02259 -6.3547296e-08 -4.5137714e-08 -2.7261304e-08 -1.1824287e-07 -507.02259 0 Loop time of 0.667205 on 1 procs for 542 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 = -507.02256375 -507.022591382 -507.022591382 Force two-norm initial, final = 0.0935918 1.0715e-10 Force max component initial, final = 0.0821094 9.35397e-11 Final line search alpha, max atom move = 1 9.35397e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59212 | 0.59212 | 0.59212 | 0.0 | 88.75 Neigh | 0.0055652 | 0.0055652 | 0.0055652 | 0.0 | 0.83 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 2.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05244 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726962 -507.05017 -507.05017 7.1087182 189.93818 5.7779955 -174.39003 -507.05017 0 1727000 -507.0504 -507.0504 -0.47803571 -3.0591325 6.2616347 -4.6366093 -507.0504 0 1727100 -507.05041 -507.05041 -1.5995491 -1.3321042 -0.94056368 -2.5259794 -507.05041 0 1727200 -507.05041 -507.05041 -0.69038107 -1.197876 -0.034211737 -0.83905548 -507.05041 0 1727300 -507.05041 -507.05041 -0.17795283 -0.83048037 0.34072046 -0.044098568 -507.05041 0 1727400 -507.05041 -507.05041 0.0013193301 0.0016459576 5.7658361e-05 0.0022543745 -507.05041 0 1727500 -507.05041 -507.05041 7.8052122e-05 0.00031564189 9.2147752e-05 -0.00017363327 -507.05041 0 1727600 -507.05041 -507.05041 4.0572972e-07 5.0676452e-07 4.9183749e-07 2.1858715e-07 -507.05041 0 1727700 -507.05041 -507.05041 3.4180093e-09 7.619659e-09 4.9831745e-09 -2.3488055e-09 -507.05041 0 1727800 -507.05041 -507.05041 -6.5849678e-09 -7.7725047e-09 -1.0629923e-08 -1.3524761e-09 -507.05041 0 1727805 -507.05041 -507.05041 -6.410455e-09 -8.5987774e-09 -1.2504055e-08 1.8714674e-09 -507.05041 0 Loop time of 1.09044 on 1 procs for 843 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.050174933 -507.050412076 -507.050412076 Force two-norm initial, final = 0.214074 1.2576e-11 Force max component initial, final = 0.150253 9.89103e-12 Final line search alpha, max atom move = 1 9.89103e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93949 | 0.93949 | 0.93949 | 0.0 | 86.16 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 1.27 Comm | 0.034133 | 0.034133 | 0.034133 | 0.0 | 3.13 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.09 Other | | 0.1017 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727805 -507.09857 -507.09857 22.202469 330.03175 37.597356 -301.0217 -507.09857 0 1727900 -507.09918 -507.09918 -9.5227649 -17.596862 -3.3893464 -7.5820866 -507.09918 0 1728000 -507.09919 -507.09919 1.2678658 0.45750466 1.3284562 2.0176365 -507.09919 0 1728100 -507.09919 -507.09919 -0.59883195 0.00048460368 -0.55680291 -1.2401775 -507.09919 0 1728200 -507.09919 -507.09919 0.039903342 0.0060667064 -0.041555325 0.15519865 -507.09919 0 1728300 -507.09919 -507.09919 -0.030940141 -0.010720123 -0.040179294 -0.041921005 -507.09919 0 1728400 -507.09919 -507.09919 0.0070810226 0.019400211 0.012548805 -0.010705949 -507.09919 0 1728500 -507.09919 -507.09919 0.00081474844 0.0016527366 -0.0034772238 0.0042687325 -507.09919 0 1728600 -507.09919 -507.09919 -2.3263042e-08 2.5151773e-08 -4.4236561e-07 3.4742471e-07 -507.09919 0 1728700 -507.09919 -507.09919 1.3556785e-07 2.243078e-07 6.5145851e-08 1.1724989e-07 -507.09919 0 1728777 -507.09919 -507.09919 -1.0788491e-09 -1.4241186e-09 -8.2866886e-10 -9.8375993e-10 -507.09919 0 Loop time of 1.14002 on 1 procs for 972 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 = -507.098571662 -507.09919288 -507.09919288 Force two-norm initial, final = 0.369298 2.42848e-12 Force max component initial, final = 0.261052 1.12622e-12 Final line search alpha, max atom move = 1 1.12622e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96577 | 0.96577 | 0.96577 | 0.0 | 84.72 Neigh | 0.038817 | 0.038817 | 0.038817 | 0.0 | 3.40 Comm | 0.032581 | 0.032581 | 0.032581 | 0.0 | 2.86 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.10 Other | | 0.1015 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728777 -507.16752 -507.16752 40.775651 481.10696 64.909343 -423.68935 -507.16752 0 1728800 -507.16852 -507.16852 10.482744 -19.201379 -53.254827 103.90444 -507.16852 0 1728900 -507.16866 -507.16866 -2.2502869 -1.6287667 -0.15071978 -4.9713742 -507.16866 0 1729000 -507.16867 -507.16867 0.21689852 0.23491345 -1.2074902 1.6232723 -507.16867 0 1729100 -507.16867 -507.16867 1.0941719 2.1968144 0.074951267 1.01075 -507.16867 0 1729200 -507.16867 -507.16867 -0.0018837434 -0.054577668 0.0042139116 0.044712527 -507.16867 0 1729300 -507.16867 -507.16867 -3.2666902e-05 0.00037152678 -0.00067739503 0.00020786755 -507.16867 0 1729400 -507.16867 -507.16867 -0.00021035028 -0.00024611689 -0.00022322937 -0.00016170459 -507.16867 0 1729500 -507.16867 -507.16867 -7.9393087e-06 -6.2930757e-06 -9.333772e-06 -8.1910785e-06 -507.16867 0 1729600 -507.16867 -507.16867 -5.5826003e-08 -5.9244073e-08 -2.5651582e-08 -8.2582354e-08 -507.16867 0 1729700 -507.16867 -507.16867 4.0304286e-09 2.4955196e-09 1.4090873e-09 8.186679e-09 -507.16867 0 1729766 -507.16867 -507.16867 2.39735e-09 1.157226e-09 4.3033799e-09 1.7314441e-09 -507.16867 0 Loop time of 1.62313 on 1 procs for 989 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 = -507.167516788 -507.168667292 -507.168667292 Force two-norm initial, final = 0.528396 3.9417e-12 Force max component initial, final = 0.380498 3.40319e-12 Final line search alpha, max atom move = 1 3.40319e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 86.45 Neigh | 0.046214 | 0.046214 | 0.046214 | 0.0 | 2.85 Comm | 0.042991 | 0.042991 | 0.042991 | 0.0 | 2.65 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.07 Other | | 0.1291 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729766 -507.25537 -507.25537 37.289598 588.41505 76.047184 -552.59344 -507.25537 0 1729800 -507.25712 -507.25712 -32.02791 -45.183734 56.073313 -106.97331 -507.25712 0 1729900 -507.25722 -507.25722 -18.156186 -16.675152 -26.929752 -10.863655 -507.25722 0 1730000 -507.25723 -507.25723 2.470883 1.5891099 2.6758722 3.1476668 -507.25723 0 1730100 -507.25723 -507.25723 0.41472882 0.8352827 0.83385533 -0.42495159 -507.25723 0 1730200 -507.25723 -507.25723 -0.18512 -0.44842153 -0.092849069 -0.014089408 -507.25723 0 1730300 -507.25723 -507.25723 -0.10365395 -0.0096320531 -0.13296501 -0.16836478 -507.25723 0 1730400 -507.25723 -507.25723 -0.06583616 -0.085330078 -0.041787648 -0.070390756 -507.25723 0 1730420 -507.25723 -507.25723 -0.064908895 -0.093611378 -0.048744125 -0.052371181 -507.25723 0 Loop time of 0.991487 on 1 procs for 654 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 = -507.255367042 -507.257233731 -507.257233731 Force two-norm initial, final = 0.665246 9.63998e-05 Force max component initial, final = 0.46529 7.39966e-05 Final line search alpha, max atom move = 1 7.39966e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84672 | 0.84672 | 0.84672 | 0.0 | 85.40 Neigh | 0.05251 | 0.05251 | 0.05251 | 0.0 | 5.30 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 2.28 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.06888 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730420 -507.35996 -507.35996 0.34874749 631.29267 71.38461 -701.63104 -507.35996 0 1730500 -507.36275 -507.36275 -89.180764 -81.62016 -80.036818 -105.88531 -507.36275 0 1730600 -507.36281 -507.36281 -0.65861805 -1.9766368 0.75794157 -0.75715889 -507.36281 0 1730700 -507.36281 -507.36281 0.087168859 0.20587282 0.051942411 0.003691343 -507.36281 0 1730800 -507.36281 -507.36281 0.0072610131 0.19934126 -0.27370721 0.09614899 -507.36281 0 1730900 -507.36281 -507.36281 0.0007324669 0.0005279603 0.0011502908 0.00051914963 -507.36281 0 1731000 -507.36281 -507.36281 -3.878713e-05 3.3085327e-05 -1.5829807e-05 -0.00013361691 -507.36281 0 1731100 -507.36281 -507.36281 1.1417232e-07 4.425958e-06 -6.1959025e-06 2.1124615e-06 -507.36281 0 1731200 -507.36281 -507.36281 3.6139201e-08 5.7560285e-08 3.0098068e-08 2.0759249e-08 -507.36281 0 1731300 -507.36281 -507.36281 1.860386e-08 -1.7717593e-08 3.1652943e-08 4.1876231e-08 -507.36281 0 1731381 -507.36281 -507.36281 -2.7883937e-09 -3.1379054e-09 -4.1638776e-09 -1.0633981e-09 -507.36281 0 Loop time of 1.39757 on 1 procs for 961 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 = -507.359959909 -507.362805859 -507.362805859 Force two-norm initial, final = 0.779395 4.93614e-12 Force max component initial, final = 0.554706 3.29152e-12 Final line search alpha, max atom move = 1 3.29152e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 85.06 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 1.92 Comm | 0.062288 | 0.062288 | 0.062288 | 0.0 | 4.46 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.08 Other | | 0.1184 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731381 -507.47938 -507.47938 -75.677954 605.26978 68.414243 -900.71789 -507.47938 0 1731400 -507.48307 -507.48307 17.645018 17.116073 -7.6696212 43.488601 -507.48307 0 1731500 -507.48363 -507.48363 -3.0345796 0.680076 -7.0385578 -2.7452569 -507.48363 0 1731600 -507.48364 -507.48364 -1.7022888 -2.2485225 -2.3504982 -0.50784564 -507.48364 0 1731700 -507.48364 -507.48364 -0.59105923 -0.5696954 0.65996562 -1.8634479 -507.48364 0 1731800 -507.48364 -507.48364 -1.0596014 -0.7512707 -1.4370662 -0.99046735 -507.48364 0 1731900 -507.48364 -507.48364 0.0053496063 0.017429294 0.010385341 -0.011765817 -507.48364 0 1732000 -507.48364 -507.48364 0.00012286125 0.00078696572 -8.3998203e-06 -0.00040998216 -507.48364 0 1732100 -507.48364 -507.48364 2.427125e-05 -4.4429641e-05 -6.7982838e-05 0.00018522623 -507.48364 0 1732200 -507.48364 -507.48364 1.5459396e-08 2.137177e-08 4.2633398e-08 -1.7626978e-08 -507.48364 0 1732300 -507.48364 -507.48364 3.0538068e-09 3.3874742e-09 2.3535821e-09 3.4203642e-09 -507.48364 0 1732335 -507.48364 -507.48364 -9.0899712e-10 9.2930225e-11 -1.5463484e-09 -1.2735732e-09 -507.48364 0 Loop time of 1.18015 on 1 procs for 954 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 = -507.479382236 -507.483637663 -507.483637663 Force two-norm initial, final = 0.898152 2.08129e-12 Force max component initial, final = 0.711929 1.22199e-12 Final line search alpha, max atom move = 1 1.22199e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 86.43 Neigh | 0.031662 | 0.031662 | 0.031662 | 0.0 | 2.68 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 2.69 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.09 Other | | 0.09546 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732335 -507.61305 -507.61305 -187.26219 516.24231 65.340375 -1143.3693 -507.61305 0 1732400 -507.619 -507.619 4.0341734 5.4526555 -4.1223669 10.772232 -507.619 0 1732500 -507.61913 -507.61913 -9.4775674 6.3918081 -24.130379 -10.694131 -507.61913 0 1732600 -507.61914 -507.61914 -1.4565978 -2.0535548 -0.69821752 -1.6180211 -507.61914 0 1732700 -507.61914 -507.61914 0.0012859767 0.0026838905 0.002232175 -0.0010581353 -507.61914 0 1732800 -507.61914 -507.61914 2.9129027e-05 2.082703e-05 2.3948619e-05 4.2611432e-05 -507.61914 0 1732900 -507.61914 -507.61914 2.5543651e-08 -3.5709846e-08 9.4385131e-08 1.7955667e-08 -507.61914 0 1732952 -507.61914 -507.61914 6.8214769e-09 1.0088836e-08 4.9931509e-09 5.3824432e-09 -507.61914 0 Loop time of 0.681644 on 1 procs for 617 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 = -507.613052441 -507.619136045 -507.619136045 Force two-norm initial, final = 1.03844 1.18125e-11 Force max component initial, final = 0.903436 7.9672e-12 Final line search alpha, max atom move = 1 7.9672e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 82.56 Neigh | 0.043607 | 0.043607 | 0.043607 | 0.0 | 6.40 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 2.96 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05434 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732952 -507.76132 -507.76132 -293.72072 384.61764 55.109379 -1320.8892 -507.76132 0 1733000 -507.76817 -507.76817 233.17694 290.41436 126.75566 282.3608 -507.76817 0 1733100 -507.76855 -507.76855 -46.774579 -64.289861 -58.902136 -17.131738 -507.76855 0 1733200 -507.76856 -507.76856 1.4167495 -2.3605858 -2.7281809 9.3390153 -507.76856 0 1733300 -507.76856 -507.76856 1.4812652 3.3706356 3.8154055 -2.7422456 -507.76856 0 1733400 -507.76856 -507.76856 -0.00054832956 -0.04196604 -0.049662021 0.089983073 -507.76856 0 1733500 -507.76856 -507.76856 0.039318113 0.036316271 0.031854014 0.049784053 -507.76856 0 1733600 -507.76856 -507.76856 7.789685e-05 9.3388829e-05 8.9007771e-05 5.1293951e-05 -507.76856 0 1733700 -507.76856 -507.76856 3.1251576e-06 4.8147439e-06 3.5261112e-06 1.0346178e-06 -507.76856 0 1733800 -507.76856 -507.76856 4.269043e-09 1.2693961e-08 -2.4402933e-09 2.5534617e-09 -507.76856 0 1733856 -507.76856 -507.76856 -5.1759269e-09 1.1131009e-09 -3.0708322e-09 -1.3570049e-08 -507.76856 0 Loop time of 1.15318 on 1 procs for 904 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.761324856 -507.768563999 -507.768563999 Force two-norm initial, final = 1.1391 1.11017e-11 Force max component initial, final = 1.04329 1.07193e-11 Final line search alpha, max atom move = 1 1.07193e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90212 | 0.90212 | 0.90212 | 0.0 | 78.23 Neigh | 0.12803 | 0.12803 | 0.12803 | 0.0 | 11.10 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 3.02 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.08 Other | | 0.08707 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 254 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 : 1733856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733856 -507.9186 -507.9186 -265.14561 330.71752 102.21023 -1228.3646 -507.9186 0 1733900 -507.92382 -507.92382 -41.658356 20.013773 -64.039009 -80.949833 -507.92382 0 1734000 -507.9241 -507.9241 -28.132022 -36.610891 -46.217377 -1.5677976 -507.9241 0 1734100 -507.92411 -507.92411 2.6221147 3.3034837 4.2201403 0.34272014 -507.92411 0 1734200 -507.92411 -507.92411 -0.00012641204 -0.0038037772 0.013494099 -0.010069558 -507.92411 0 1734300 -507.92411 -507.92411 -8.5460249e-05 -6.8078349e-06 8.043458e-05 -0.00033000749 -507.92411 0 1734400 -507.92411 -507.92411 -2.8531745e-09 -2.9599525e-08 1.8456716e-08 2.5832863e-09 -507.92411 0 1734500 -507.92411 -507.92411 1.0384489e-08 1.3342548e-08 6.940943e-09 1.0869975e-08 -507.92411 0 1734522 -507.92411 -507.92411 2.3508591e-09 -2.8083023e-09 2.8866306e-09 6.9742491e-09 -507.92411 0 Loop time of 1.25617 on 1 procs for 666 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.91860305 -507.924108697 -507.924108697 Force two-norm initial, final = 1.05485 6.90747e-12 Force max component initial, final = 0.969819 5.5072e-12 Final line search alpha, max atom move = 1 5.5072e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 87.46 Neigh | 0.044834 | 0.044834 | 0.044834 | 0.0 | 3.57 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 2.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.07652 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 86 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 : 1734522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734522 -508.06994 -508.06994 -256.77748 200.90947 144.85053 -1116.0924 -508.06994 0 1734600 -508.07388 -508.07388 -70.430715 -84.715106 -94.96325 -31.613788 -508.07388 0 1734700 -508.07403 -508.07403 15.503031 26.539477 32.840171 -12.870555 -508.07403 0 1734800 -508.07405 -508.07405 6.1451824 15.493928 9.9675099 -7.0258909 -508.07405 0 1734900 -508.07406 -508.07406 0.42268319 5.9005339 -0.7390231 -3.8934613 -508.07406 0 1735000 -508.07406 -508.07406 0.2263193 0.37573592 0.11733365 0.18588833 -508.07406 0 1735100 -508.07406 -508.07406 0.065556631 0.034462327 0.092731144 0.069476422 -508.07406 0 1735200 -508.07406 -508.07406 0.16666579 0.26578432 0.1061939 0.12801914 -508.07406 0 1735291 -508.07406 -508.07406 -0.0023177927 0.0011962362 -0.00027688696 -0.0078727273 -508.07406 0 Loop time of 1.41513 on 1 procs for 769 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 = -508.069943029 -508.074056402 -508.074056402 Force two-norm initial, final = 0.943554 6.47289e-06 Force max component initial, final = 0.880934 6.21498e-06 Final line search alpha, max atom move = 1 6.21498e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98943 | 0.98943 | 0.98943 | 0.0 | 69.92 Neigh | 0.25075 | 0.25075 | 0.25075 | 0.0 | 17.72 Comm | 0.049685 | 0.049685 | 0.049685 | 0.0 | 3.51 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.07 Other | | 0.1242 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 282 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 : 1735291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735291 -508.20718 -508.20718 -284.79715 -18.288046 204.82898 -1040.9324 -508.20718 0 1735300 -508.2096 -508.2096 -59.967159 -181.04599 182.4922 -181.34769 -508.2096 0 1735400 -508.21031 -508.21031 18.854327 27.741257 8.9607991 19.860924 -508.21031 0 1735500 -508.21034 -508.21034 0.48274498 1.3286857 -0.84733733 0.9668866 -508.21034 0 1735600 -508.21034 -508.21034 -0.15050198 0.20324938 -0.073634457 -0.58112088 -508.21034 0 1735700 -508.21034 -508.21034 -0.045596515 -0.047339538 -0.039814282 -0.049635724 -508.21034 0 1735800 -508.21034 -508.21034 0.00120884 0.011865667 -0.0036292766 -0.0046098706 -508.21034 0 1735900 -508.21034 -508.21034 2.4819368e-05 9.4716116e-06 2.5436643e-05 3.9549849e-05 -508.21034 0 1736000 -508.21034 -508.21034 1.1699463e-07 3.2159655e-07 -5.8490407e-06 5.8784281e-06 -508.21034 0 1736100 -508.21034 -508.21034 -2.3163831e-08 -3.386487e-08 -1.2037256e-08 -2.3589369e-08 -508.21034 0 1736172 -508.21034 -508.21034 7.8518478e-10 4.1001392e-10 1.1700421e-09 7.7549831e-10 -508.21034 0 Loop time of 1.60824 on 1 procs for 881 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.207178978 -508.210344807 -508.210344807 Force two-norm initial, final = 0.871668 2.18403e-12 Force max component initial, final = 0.821434 9.23035e-13 Final line search alpha, max atom move = 1 9.23035e-13 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 77.08 Neigh | 0.15284 | 0.15284 | 0.15284 | 0.0 | 9.50 Comm | 0.072986 | 0.072986 | 0.072986 | 0.0 | 4.54 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.06 Other | | 0.1417 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736172 -508.3235 -508.3235 -298.83838 -281.05332 293.39838 -908.8602 -508.3235 0 1736200 -508.3255 -508.3255 5.8311644 -30.96944 23.771885 24.691048 -508.3255 0 1736300 -508.32568 -508.32568 -1.7134133 -3.977258 0.98844325 -2.1514251 -508.32568 0 1736400 -508.32569 -508.32569 -0.27778527 -0.56012443 -1.7080516 1.4348203 -508.32569 0 1736500 -508.32569 -508.32569 0.007307542 -0.12390067 0.024355591 0.1214677 -508.32569 0 1736600 -508.32569 -508.32569 -0.073580242 -0.075775405 -0.1047795 -0.040185817 -508.32569 0 1736700 -508.32569 -508.32569 -0.00012444093 -0.00057877163 -0.00031226161 0.00051771046 -508.32569 0 1736800 -508.32569 -508.32569 -2.7063608e-05 -0.00011174078 3.5125367e-05 -4.5754115e-06 -508.32569 0 1736900 -508.32569 -508.32569 5.1901413e-07 3.5976072e-07 3.4752299e-07 8.4975869e-07 -508.32569 0 1737000 -508.32569 -508.32569 -2.5982061e-08 -4.4546257e-08 -1.5582888e-08 -1.7817038e-08 -508.32569 0 1737028 -508.32569 -508.32569 1.862516e-09 -7.1191232e-09 1.9871458e-09 1.0719525e-08 -508.32569 0 Loop time of 1.57175 on 1 procs for 856 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 = -508.323504482 -508.325686165 -508.325686165 Force two-norm initial, final = 0.809611 1.04776e-11 Force max component initial, final = 0.717073 8.45835e-12 Final line search alpha, max atom move = 1 8.45835e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 80.25 Neigh | 0.089672 | 0.089672 | 0.089672 | 0.0 | 5.71 Comm | 0.061442 | 0.061442 | 0.061442 | 0.0 | 3.91 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1581 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737028 -508.41296 -508.41296 -283.25466 -502.21372 366.6877 -714.23794 -508.41296 0 1737100 -508.41426 -508.41426 8.6542818 -14.398779 10.508769 29.852855 -508.41426 0 1737200 -508.41428 -508.41428 -2.4263677 -4.2581048 -2.4760973 -0.54490113 -508.41428 0 1737300 -508.41428 -508.41428 0.877517 -1.6499629 2.6485385 1.6339754 -508.41428 0 1737400 -508.41428 -508.41428 -1.5716361 -1.729886 -2.0741739 -0.91084834 -508.41428 0 1737500 -508.41428 -508.41428 0.0040825121 -0.058342056 -0.037586609 0.1081762 -508.41428 0 1737600 -508.41428 -508.41428 -0.0003079493 0.0020521048 -0.0021890762 -0.00078687651 -508.41428 0 1737700 -508.41428 -508.41428 -2.3245669e-05 -2.6192074e-05 -2.9051376e-05 -1.4493558e-05 -508.41428 0 1737800 -508.41428 -508.41428 8.461305e-09 -1.3733852e-07 -4.4745373e-07 6.1017617e-07 -508.41428 0 1737900 -508.41428 -508.41428 -6.1308747e-08 -7.9549488e-08 -7.8815606e-08 -2.5561148e-08 -508.41428 0 1738000 -508.41428 -508.41428 -5.8593608e-09 5.7917781e-09 -3.1595441e-09 -2.0210316e-08 -508.41428 0 1738046 -508.41428 -508.41428 -3.5313504e-09 1.6171303e-10 -2.801577e-09 -7.9541871e-09 -508.41428 0 Loop time of 2.06037 on 1 procs for 1018 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 = -508.412959325 -508.414283147 -508.414283147 Force two-norm initial, final = 0.761072 8.56622e-12 Force max component initial, final = 0.563418 6.27489e-12 Final line search alpha, max atom move = 1 6.27489e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8174 | 1.8174 | 1.8174 | 0.0 | 88.21 Neigh | 0.039563 | 0.039563 | 0.039563 | 0.0 | 1.92 Comm | 0.045826 | 0.045826 | 0.045826 | 0.0 | 2.22 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1562 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738046 -508.47114 -508.47114 -201.72844 -602.46375 428.63507 -431.35664 -508.47114 0 1738100 -508.47168 -508.47168 -1.4297381 -1.9199956 34.920901 -37.29012 -508.47168 0 1738200 -508.47169 -508.47169 2.9651565 4.3860182 2.1092288 2.4002224 -508.47169 0 1738300 -508.47169 -508.47169 -0.070170808 0.30701764 -0.60929512 0.091765063 -508.47169 0 1738400 -508.47169 -508.47169 -0.12473383 -0.12735615 -0.11418547 -0.13265987 -508.47169 0 1738500 -508.47169 -508.47169 -0.0094264876 -0.0098593093 -0.010840486 -0.0075796678 -508.47169 0 1738600 -508.47169 -508.47169 -1.799199e-06 -9.3659422e-06 -8.903081e-06 1.2871426e-05 -508.47169 0 1738700 -508.47169 -508.47169 -2.9986936e-06 -1.5216776e-06 -4.2265176e-06 -3.2478857e-06 -508.47169 0 1738800 -508.47169 -508.47169 2.2022679e-08 -1.9622634e-08 1.7170356e-08 6.8520314e-08 -508.47169 0 1738900 -508.47169 -508.47169 -2.0512959e-09 6.1226167e-09 -2.23603e-09 -1.0040474e-08 -508.47169 0 1738912 -508.47169 -508.47169 2.122686e-09 3.8115614e-09 1.9174978e-09 6.3899881e-10 -508.47169 0 Loop time of 1.14197 on 1 procs for 866 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 = -508.471137918 -508.471692874 -508.471692874 Force two-norm initial, final = 0.680369 3.6971e-12 Force max component initial, final = 0.475169 3.00664e-12 Final line search alpha, max atom move = 1 3.00664e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97839 | 0.97839 | 0.97839 | 0.0 | 85.68 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 2.40 Comm | 0.058067 | 0.058067 | 0.058067 | 0.0 | 5.08 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.08 Other | | 0.07698 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738912 -508.49547 -508.49547 -63.199445 -572.7214 484.96472 -101.84166 -508.49547 0 1739000 -508.49563 -508.49563 -2.2764831 -5.0166638 -1.2668731 -0.5459125 -508.49563 0 1739100 -508.49563 -508.49563 -2.9287436 -1.932249 -4.455493 -2.3984887 -508.49563 0 1739200 -508.49563 -508.49563 -0.87016204 -2.6533321 0.19187413 -0.14902814 -508.49563 0 1739300 -508.49563 -508.49563 0.1249246 0.2239618 -0.050656465 0.20146846 -508.49563 0 1739400 -508.49563 -508.49563 -0.0082035974 0.022803732 -0.017301247 -0.030113277 -508.49563 0 1739500 -508.49563 -508.49563 -0.037524522 -0.010486939 -0.15074242 0.04865579 -508.49563 0 1739600 -508.49563 -508.49563 -0.024261529 -0.034771271 -0.011780472 -0.026232842 -508.49563 0 1739700 -508.49563 -508.49563 -0.0001112528 -0.00072241282 0.00039395953 -5.3051208e-06 -508.49563 0 1739800 -508.49563 -508.49563 -1.0659949e-07 -6.5880715e-07 1.0773324e-06 -7.3832368e-07 -508.49563 0 1739898 -508.49563 -508.49563 1.0325566e-09 9.6885986e-10 -1.2296239e-09 3.3584337e-09 -508.49563 0 Loop time of 1.32983 on 1 procs for 986 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.495473371 -508.495631607 -508.495631607 Force two-norm initial, final = 0.597754 3.36616e-12 Force max component initial, final = 0.45166 2.64851e-12 Final line search alpha, max atom move = 1 2.64851e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 85.26 Neigh | 0.0058897 | 0.0058897 | 0.0058897 | 0.0 | 0.44 Comm | 0.048955 | 0.048955 | 0.048955 | 0.0 | 3.68 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.08 Other | | 0.1398 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22430 ave 22430 max 22430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22430 Ave neighs/atom = 193.362 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739898 -508.48658 -508.48658 71.349976 -492.65037 530.48344 176.21686 -508.48658 0 1739900 -508.48669 -508.48669 0.48864929 30.517297 -10.239713 -18.811636 -508.48669 0 1740000 -508.48679 -508.48679 -1.1727221 -1.5373194 3.6510312 -5.6318783 -508.48679 0 1740100 -508.48679 -508.48679 -3.8293648 -4.1016513 -4.6590212 -2.727422 -508.48679 0 1740200 -508.48679 -508.48679 -0.30752444 -0.3182049 -0.26231595 -0.34205246 -508.48679 0 1740300 -508.48679 -508.48679 -0.00054979519 -0.005766485 0.0078577088 -0.0037406094 -508.48679 0 1740400 -508.48679 -508.48679 -1.4573717e-06 -3.789006e-05 9.2571929e-06 2.4260752e-05 -508.48679 0 1740471 -508.48679 -508.48679 2.276718e-08 2.9546956e-07 4.3276341e-07 -6.5993143e-07 -508.48679 0 Loop time of 0.828488 on 1 procs for 573 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 = -508.486576681 -508.486787004 -508.486787004 Force two-norm initial, final = 0.589202 9.14395e-10 Force max component initial, final = 0.418335 5.2041e-10 Final line search alpha, max atom move = 1 5.2041e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74483 | 0.74483 | 0.74483 | 0.0 | 89.90 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 1.25 Comm | 0.019154 | 0.019154 | 0.019154 | 0.0 | 2.31 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.05344 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22426 ave 22426 max 22426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22426 Ave neighs/atom = 193.328 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740471 -508.51484 -508.51484 -123.76086 -46.425753 -66.440431 -258.4164 -508.51484 0 1740500 -508.51499 -508.51499 -1.7108685 -2.2835593 1.6325356 -4.4815818 -508.51499 0 1740600 -508.515 -508.515 2.1121647 2.7300356 2.1406523 1.4658062 -508.515 0 1740700 -508.515 -508.515 -0.72047423 -0.52837114 -0.043764867 -1.5892867 -508.515 0 1740800 -508.515 -508.515 -0.0079560003 -0.1093786 -0.25856821 0.34407881 -508.515 0 1740900 -508.515 -508.515 -0.0045203051 -0.016698087 -0.0081837743 0.011320946 -508.515 0 1741000 -508.515 -508.515 -0.00080724858 -0.0015341423 -0.0029813626 0.0020937591 -508.515 0 1741100 -508.515 -508.515 -3.1108164e-05 -8.324553e-05 -1.730365e-05 7.2246892e-06 -508.515 0 1741200 -508.515 -508.515 1.3720763e-07 1.5354521e-07 1.1221141e-07 1.4586628e-07 -508.515 0 1741300 -508.515 -508.515 -1.7052593e-08 -2.6654115e-08 7.8563806e-09 -3.2360046e-08 -508.515 0 1741308 -508.515 -508.515 -9.1158602e-10 -2.9870143e-09 4.7712674e-10 -2.2487049e-10 -508.515 0 Loop time of 1.51843 on 1 procs for 837 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 = -508.514843385 -508.515004857 -508.515004857 Force two-norm initial, final = 0.219529 4.53465e-12 Force max component initial, final = 0.203793 2.35545e-12 Final line search alpha, max atom move = 1 2.35545e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 87.40 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 1.18 Comm | 0.047863 | 0.047863 | 0.047863 | 0.0 | 3.15 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1244 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741308 -508.47648 -508.47648 140.96723 -433.60369 574.3569 282.14848 -508.47648 0 1741400 -508.47675 -508.47675 -2.1261219 -5.245591 -1.3574063 0.22463156 -508.47675 0 1741500 -508.47675 -508.47675 0.32817737 0.87102588 0.24841666 -0.13491043 -508.47675 0 1741600 -508.47675 -508.47675 -0.08068452 -0.03716343 0.080606276 -0.28549641 -508.47675 0 1741700 -508.47675 -508.47675 -0.000318952 -0.00502425 -0.0020981632 0.0061655572 -508.47675 0 1741800 -508.47675 -508.47675 0.00075562432 0.0012740665 0.00064286145 0.00034994503 -508.47675 0 1741900 -508.47675 -508.47675 -3.0591558e-05 -6.2568858e-05 1.236476e-05 -4.1570576e-05 -508.47675 0 1742000 -508.47675 -508.47675 -2.5396142e-08 -1.2278083e-06 8.3113066e-07 3.2048922e-07 -508.47675 0 1742100 -508.47675 -508.47675 -6.6944206e-09 4.6488442e-10 -3.6107288e-09 -1.6937417e-08 -508.47675 0 1742114 -508.47675 -508.47675 1.2543258e-09 1.291047e-09 -9.3467409e-10 3.4066045e-09 -508.47675 0 Loop time of 1.0373 on 1 procs for 806 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 = -508.476477114 -508.476753888 -508.476753888 Force two-norm initial, final = 0.611785 4.29657e-12 Force max component initial, final = 0.45292 2.68634e-12 Final line search alpha, max atom move = 1 2.68634e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8971 | 0.8971 | 0.8971 | 0.0 | 86.48 Neigh | 0.01546 | 0.01546 | 0.01546 | 0.0 | 1.49 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 2.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.10 Other | | 0.09446 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742114 -508.41101 -508.41101 177.47714 -410.88933 594.30921 349.01155 -508.41101 0 1742200 -508.41134 -508.41134 -0.85525672 0.64018495 -1.139544 -2.0664111 -508.41134 0 1742300 -508.41134 -508.41134 -0.56748265 -0.60622111 -0.38207269 -0.71415417 -508.41134 0 1742400 -508.41134 -508.41134 -0.21474973 -0.20338605 -0.18437874 -0.25648441 -508.41134 0 1742500 -508.41134 -508.41134 -0.020489795 -0.033347019 -0.025870597 -0.0022517686 -508.41134 0 1742600 -508.41134 -508.41134 -8.0270473e-05 -0.00071958057 0.00069790389 -0.00021913473 -508.41134 0 1742700 -508.41134 -508.41134 -9.1638807e-07 4.9921155e-06 -1.9687559e-06 -5.7725238e-06 -508.41134 0 1742800 -508.41134 -508.41134 -1.6914761e-07 -2.9937646e-07 -1.277952e-07 -8.0271185e-08 -508.41134 0 1742898 -508.41134 -508.41134 -3.9224248e-10 7.4518167e-10 3.1574518e-09 -5.0793609e-09 -508.41134 0 Loop time of 1.75184 on 1 procs for 784 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.411014233 -508.411343418 -508.411343418 Force two-norm initial, final = 0.635366 6.22664e-12 Force max component initial, final = 0.468691 4.00576e-12 Final line search alpha, max atom move = 1 4.00576e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5366 | 1.5366 | 1.5366 | 0.0 | 87.71 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.03 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 2.34 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.1551 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742898 -508.32513 -508.32513 218.55956 -347.33794 582.75277 420.26387 -508.32513 0 1742900 -508.32524 -508.32524 -22.882441 19.498177 -24.24262 -63.902879 -508.32524 0 1743000 -508.32557 -508.32557 0.075974628 -5.1002365 1.5581348 3.7700255 -508.32557 0 1743100 -508.32558 -508.32558 -0.19116396 -0.13580432 -0.18859057 -0.24909699 -508.32558 0 1743200 -508.32558 -508.32558 0.17382504 -0.69977752 0.56484105 0.65641157 -508.32558 0 1743300 -508.32558 -508.32558 -0.010634875 0.038959512 -0.033179573 -0.037684565 -508.32558 0 1743400 -508.32558 -508.32558 -0.0076123628 0.0082102302 -0.0039471213 -0.027100197 -508.32558 0 1743500 -508.32558 -508.32558 -0.0010125043 -0.00093562169 -0.0010786564 -0.0010232349 -508.32558 0 1743600 -508.32558 -508.32558 -7.7352025e-05 -3.7836801e-05 -8.1639578e-05 -0.0001125797 -508.32558 0 1743700 -508.32558 -508.32558 3.8650673e-08 -9.766231e-08 -7.5134397e-08 2.8874873e-07 -508.32558 0 1743800 -508.32558 -508.32558 5.1413253e-09 1.0553845e-08 -1.1178951e-10 4.9819199e-09 -508.32558 0 1743801 -508.32558 -508.32558 -2.2604131e-09 -1.4053358e-09 -3.1313949e-09 -2.2445087e-09 -508.32558 0 Loop time of 1.68634 on 1 procs for 903 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.325131683 -508.325575375 -508.325575375 Force two-norm initial, final = 0.633535 4.48161e-12 Force max component initial, final = 0.459624 2.46951e-12 Final line search alpha, max atom move = 1 2.46951e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 85.27 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 1.90 Comm | 0.042986 | 0.042986 | 0.042986 | 0.0 | 2.55 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.07 Other | | 0.172 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743801 -508.2318 -508.2318 328.92197 -139.52819 532.15722 594.13688 -508.2318 0 1743900 -508.23282 -508.23282 12.652617 23.5859 2.1960082 12.175943 -508.23282 0 1744000 -508.23282 -508.23282 0.48543429 0.8080574 1.1477263 -0.4994808 -508.23282 0 1744100 -508.23282 -508.23282 0.044891205 -0.13789827 0.25013549 0.022436395 -508.23282 0 1744200 -508.23282 -508.23282 -0.0005946334 -0.00072632145 -0.00051976809 -0.00053781066 -508.23282 0 1744300 -508.23282 -508.23282 1.6153441e-06 4.5834955e-06 5.1136079e-06 -4.851071e-06 -508.23282 0 1744400 -508.23282 -508.23282 1.529447e-08 3.7199005e-08 1.906113e-08 -1.0376726e-08 -508.23282 0 1744481 -508.23282 -508.23282 8.2946039e-09 2.3561599e-08 -6.1143699e-09 7.4365826e-09 -508.23282 0 Loop time of 1.03472 on 1 procs for 680 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 = -508.231801452 -508.232822539 -508.232822539 Force two-norm initial, final = 0.650523 2.13513e-11 Force max component initial, final = 0.468664 1.8592e-11 Final line search alpha, max atom move = 1 1.8592e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8835 | 0.8835 | 0.8835 | 0.0 | 85.39 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 2.34 Comm | 0.030582 | 0.030582 | 0.030582 | 0.0 | 2.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.09553 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744481 -508.14959 -508.14959 406.56012 83.095661 437.31778 699.26692 -508.14959 0 1744500 -508.151 -508.151 -29.921273 -146.08877 -4.4416649 60.766615 -508.151 0 1744600 -508.15122 -508.15122 -2.3078005 -2.0122201 -0.97448008 -3.9367014 -508.15122 0 1744700 -508.15122 -508.15122 -0.24142682 -0.088188445 0.25587301 -0.89196503 -508.15122 0 1744800 -508.15122 -508.15122 -0.032551363 -0.033564464 -0.048294592 -0.015795032 -508.15122 0 1744900 -508.15122 -508.15122 -0.0016695564 -0.0028212351 3.207618e-06 -0.0021906416 -508.15122 0 1745000 -508.15122 -508.15122 -2.0304084e-06 -1.0361413e-05 -8.1549654e-06 1.2425153e-05 -508.15122 0 1745100 -508.15122 -508.15122 1.3359268e-08 -1.5202945e-08 2.0472583e-08 3.4808166e-08 -508.15122 0 1745156 -508.15122 -508.15122 -6.0537366e-09 -9.571573e-09 -9.2014972e-10 -7.669487e-09 -508.15122 0 Loop time of 1.03908 on 1 procs for 675 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.149586874 -508.151224989 -508.151224989 Force two-norm initial, final = 0.673214 1.39616e-11 Force max component initial, final = 0.551715 7.55406e-12 Final line search alpha, max atom move = 1 7.55406e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8865 | 0.8865 | 0.8865 | 0.0 | 85.32 Neigh | 0.041121 | 0.041121 | 0.041121 | 0.0 | 3.96 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 3.03 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.07909 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745156 -508.08878 -508.08878 272.16676 13.270526 302.5766 500.65315 -508.08878 0 1745200 -508.08966 -508.08966 1.750998 -32.537825 -3.7243888 41.515208 -508.08966 0 1745300 -508.0897 -508.0897 -0.52931096 -1.2581646 1.6851502 -2.0149184 -508.0897 0 1745400 -508.0897 -508.0897 -1.1088164 -1.6577219 -0.36467938 -1.3040478 -508.0897 0 1745500 -508.0897 -508.0897 0.1631958 1.0081022 -0.66850432 0.14998953 -508.0897 0 1745600 -508.0897 -508.0897 0.00018585019 -0.00071200761 0.0013470404 -7.7482233e-05 -508.0897 0 1745700 -508.0897 -508.0897 3.2544085e-06 3.0721154e-06 2.9726063e-06 3.7185039e-06 -508.0897 0 1745800 -508.0897 -508.0897 4.4755438e-09 1.5720564e-08 -1.0642192e-08 8.3482588e-09 -508.0897 0 1745890 -508.0897 -508.0897 -1.0601996e-09 -5.463805e-10 -3.2479361e-10 -2.3094246e-09 -508.0897 0 Loop time of 1.25092 on 1 procs for 734 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 = -508.08877964 -508.089700205 -508.089700205 Force two-norm initial, final = 0.476664 3.02633e-12 Force max component initial, final = 0.395128 1.82274e-12 Final line search alpha, max atom move = 1 1.82274e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 84.57 Neigh | 0.043662 | 0.043662 | 0.043662 | 0.0 | 3.49 Comm | 0.04028 | 0.04028 | 0.04028 | 0.0 | 3.22 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.108 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745890 -508.0477 -508.0477 91.805119 -120.65733 159.13953 236.93316 -508.0477 0 1745900 -508.04788 -508.04788 -2.9714441 89.841946 -72.001003 -26.755275 -508.04788 0 1746000 -508.04793 -508.04793 -0.13577435 -1.102268 0.92108654 -0.22614161 -508.04793 0 1746100 -508.04793 -508.04793 3.0831271 4.5977768 2.7924623 1.8591421 -508.04793 0 1746200 -508.04793 -508.04793 0.27167149 -0.14970386 2.0528437 -1.0881254 -508.04793 0 1746300 -508.04793 -508.04793 -0.34931758 -0.14853745 -0.43134119 -0.4680741 -508.04793 0 1746400 -508.04793 -508.04793 -0.0011786359 -0.0015828199 -0.00089412177 -0.0010589661 -508.04793 0 1746500 -508.04793 -508.04793 -2.3004951e-05 -6.3232819e-05 -0.00019344685 0.00018766481 -508.04793 0 1746600 -508.04793 -508.04793 -4.8112752e-06 -4.465315e-06 -9.2274197e-06 -7.4109096e-07 -508.04793 0 1746700 -508.04793 -508.04793 -1.936819e-09 -3.4743142e-09 -1.7357945e-09 -6.0034823e-10 -508.04793 0 1746785 -508.04793 -508.04793 9.4828178e-09 1.0796905e-08 7.7673962e-09 9.8841525e-09 -508.04793 0 Loop time of 1.37632 on 1 procs for 895 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 = -508.047702075 -508.047932675 -508.047932675 Force two-norm initial, final = 0.25121 1.32737e-11 Force max component initial, final = 0.187034 8.52422e-12 Final line search alpha, max atom move = 1 8.52422e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 86.75 Neigh | 0.019309 | 0.019309 | 0.019309 | 0.0 | 1.40 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 2.08 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.07 Other | | 0.1333 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746785 -508.02525 -508.02525 -13.646397 -97.735167 33.839645 22.95633 -508.02525 0 1746800 -508.02526 -508.02526 4.8684432 5.8420945 4.1169331 4.6463019 -508.02526 0 1746900 -508.02526 -508.02526 -0.32827987 0.23747307 0.066549525 -1.2888622 -508.02526 0 1747000 -508.02526 -508.02526 0.60659767 1.0296229 0.075679613 0.71449045 -508.02526 0 1747100 -508.02526 -508.02526 0.76503272 1.2921955 0.1956388 0.80726386 -508.02526 0 1747200 -508.02526 -508.02526 0.016767215 0.10135447 0.022375961 -0.073428788 -508.02526 0 1747300 -508.02526 -508.02526 0.044831023 0.029392243 0.10412811 0.00097271943 -508.02526 0 1747400 -508.02526 -508.02526 0.00041863135 0.0016714341 0.00074946765 -0.0011650077 -508.02526 0 1747485 -508.02526 -508.02526 -3.0352142e-05 4.0182732e-05 -2.6606732e-06 -0.00012857849 -508.02526 0 Loop time of 1.12675 on 1 procs for 700 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 = -508.025247882 -508.025263334 -508.025263334 Force two-norm initial, final = 0.0848039 1.76077e-07 Force max component initial, final = 0.0771583 1.01506e-07 Final line search alpha, max atom move = 1 1.01506e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99372 | 0.99372 | 0.99372 | 0.0 | 88.19 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.10 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 1.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.07 Other | | 0.1086 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22346 ave 22346 max 22346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22346 Ave neighs/atom = 192.638 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 : 1747485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747485 -508.02244 -508.02244 -96.4506 -47.283405 -87.889183 -154.17921 -508.02244 0 1747500 -508.02258 -508.02258 -11.787745 -61.151786 10.147632 15.640918 -508.02258 0 1747600 -508.02261 -508.02261 1.2804953 3.3619168 -0.68014623 1.1597155 -508.02261 0 1747700 -508.02261 -508.02261 0.30430564 0.23061501 0.63061557 0.051686322 -508.02261 0 1747800 -508.02261 -508.02261 0.25787002 0.064736156 0.31475499 0.3941189 -508.02261 0 1747900 -508.02261 -508.02261 -0.00011405725 0.00059549971 -0.00039623253 -0.00054143894 -508.02261 0 1748000 -508.02261 -508.02261 -3.9995292e-05 -0.00027392657 -0.00017375284 0.00032769353 -508.02261 0 1748100 -508.02261 -508.02261 -1.0907914e-06 -7.3515235e-07 -6.5932713e-07 -1.8778948e-06 -508.02261 0 1748200 -508.02261 -508.02261 -1.0286343e-08 -1.5404822e-08 -8.8160491e-09 -6.6381587e-09 -508.02261 0 1748206 -508.02261 -508.02261 -2.4224631e-08 -2.0001554e-08 -3.4596214e-08 -1.8076125e-08 -508.02261 0 Loop time of 1.03134 on 1 procs for 721 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 = -508.02243711 -508.022606345 -508.022606345 Force two-norm initial, final = 0.154203 3.7693e-11 Force max component initial, final = 0.121718 2.73098e-11 Final line search alpha, max atom move = 1 2.73098e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9043 | 0.9043 | 0.9043 | 0.0 | 87.68 Neigh | 0.01643 | 0.01643 | 0.01643 | 0.0 | 1.59 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.29 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.08603 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748206 -508.04146 -508.04146 -214.51721 -103.46471 -221.58537 -318.50154 -508.04146 0 1748300 -508.04217 -508.04217 -11.255826 -8.8114689 -11.29122 -13.66479 -508.04217 0 1748400 -508.04217 -508.04217 -0.22271428 -0.51620032 -1.8017709 1.6498284 -508.04217 0 1748500 -508.04217 -508.04217 0.432051 -0.18562584 -0.14685097 1.6286298 -508.04217 0 1748600 -508.04217 -508.04217 -0.013725673 -0.11525249 0.085404864 -0.011329396 -508.04217 0 1748700 -508.04217 -508.04217 -0.025575552 -0.038454734 0.032846121 -0.071118042 -508.04217 0 1748800 -508.04217 -508.04217 -0.00033296616 -0.00026763974 -0.00068520737 -4.6051385e-05 -508.04217 0 1748900 -508.04217 -508.04217 -5.7230765e-06 4.0936701e-05 6.4633696e-06 -6.45693e-05 -508.04217 0 1749000 -508.04217 -508.04217 2.6647332e-07 4.4868059e-07 1.522038e-07 1.9853555e-07 -508.04217 0 1749078 -508.04217 -508.04217 1.9699332e-09 -2.6547697e-09 3.9156295e-09 4.6489399e-09 -508.04217 0 Loop time of 1.08749 on 1 procs for 872 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 = -508.041464699 -508.0421687 -508.0421687 Force two-norm initial, final = 0.334028 7.07497e-12 Force max component initial, final = 0.25142 3.66954e-12 Final line search alpha, max atom move = 1 3.66954e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93741 | 0.93741 | 0.93741 | 0.0 | 86.20 Neigh | 0.018319 | 0.018319 | 0.018319 | 0.0 | 1.68 Comm | 0.029399 | 0.029399 | 0.029399 | 0.0 | 2.70 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.09 Other | | 0.1011 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749078 -508.08382 -508.08382 -278.22431 -87.242083 -348.20467 -399.22616 -508.08382 0 1749100 -508.08484 -508.08484 -13.851639 -13.157494 -28.428315 0.030892032 -508.08484 0 1749200 -508.08499 -508.08499 -0.94431293 1.2549352 0.19032381 -4.2781978 -508.08499 0 1749300 -508.085 -508.085 -1.7430426 -1.2999315 -1.4020113 -2.527185 -508.085 0 1749400 -508.085 -508.085 0.3226493 0.80438981 0.66455392 -0.50099584 -508.085 0 1749500 -508.085 -508.085 0.044099717 0.16603699 0.093807379 -0.12754522 -508.085 0 1749600 -508.085 -508.085 0.011211161 0.094426776 -0.044723205 -0.01607009 -508.085 0 1749700 -508.085 -508.085 0.046553027 0.088860813 0.0042191475 0.04657912 -508.085 0 1749800 -508.085 -508.085 0.00085679257 0.00012792637 0.0013051391 0.0011373122 -508.085 0 1749900 -508.085 -508.085 -1.5574465e-05 -2.4419181e-05 -2.7648273e-05 5.3440602e-06 -508.085 0 1750000 -508.085 -508.085 1.7317749e-08 3.0849864e-08 1.4505833e-08 6.597549e-09 -508.085 0 1750050 -508.085 -508.085 1.7588953e-09 -5.9754156e-10 2.8334403e-09 3.0407872e-09 -508.085 0 Loop time of 1.60515 on 1 procs for 972 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 = -508.083815662 -508.084998901 -508.084998901 Force two-norm initial, final = 0.446417 4.26532e-12 Force max component initial, final = 0.315075 2.39963e-12 Final line search alpha, max atom move = 1 2.39963e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 84.48 Neigh | 0.056327 | 0.056327 | 0.056327 | 0.0 | 3.51 Comm | 0.046149 | 0.046149 | 0.046149 | 0.0 | 2.88 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1453 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750050 -508.14208 -508.14208 -128.8644 231.26715 -444.75745 -173.1029 -508.14208 0 1750100 -508.14257 -508.14257 21.875328 7.5419386 20.368282 37.715764 -508.14257 0 1750200 -508.14259 -508.14259 -3.3955386 -5.9774999 -0.76841772 -3.4406983 -508.14259 0 1750300 -508.14259 -508.14259 0.43373043 0.89633114 0.33654791 0.068312226 -508.14259 0 1750400 -508.14259 -508.14259 0.65373704 0.90726215 0.050075767 1.0038732 -508.14259 0 1750500 -508.14259 -508.14259 0.033735169 0.066791961 -0.0068714549 0.041285 -508.14259 0 1750600 -508.14259 -508.14259 6.8782284e-06 7.2521063e-06 -4.8477007e-06 1.823028e-05 -508.14259 0 1750700 -508.14259 -508.14259 -7.3117465e-10 2.1950044e-07 3.5706142e-07 -5.7875538e-07 -508.14259 0 1750800 -508.14259 -508.14259 5.2284851e-08 2.5446209e-08 7.5065095e-08 5.6343249e-08 -508.14259 0 1750829 -508.14259 -508.14259 1.1891224e-09 5.6287575e-09 9.1881225e-10 -2.9802024e-09 -508.14259 0 Loop time of 1.19084 on 1 procs for 779 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 = -508.142081702 -508.142592866 -508.142592866 Force two-norm initial, final = 0.430263 5.71256e-12 Force max component initial, final = 0.350916 4.43999e-12 Final line search alpha, max atom move = 1 4.43999e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 88.40 Neigh | 0.02418 | 0.02418 | 0.02418 | 0.0 | 2.03 Comm | 0.03527 | 0.03527 | 0.03527 | 0.0 | 2.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.07768 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750829 -508.19842 -508.19842 49.888415 537.28656 -506.38205 118.76073 -508.19842 0 1750900 -508.1986 -508.1986 0.49108257 0.87997063 -0.099767905 0.693045 -508.1986 0 1751000 -508.19861 -508.19861 -0.013668827 0.15896492 -0.16947228 -0.030499116 -508.19861 0 1751100 -508.19861 -508.19861 -1.9087154e-05 -0.00028790088 -0.00088425346 0.0011148929 -508.19861 0 1751200 -508.19861 -508.19861 3.210219e-06 3.2504525e-06 3.3391219e-06 3.0410825e-06 -508.19861 0 1751300 -508.19861 -508.19861 1.2192696e-07 -4.3102168e-08 2.9016632e-07 1.1871673e-07 -508.19861 0 1751399 -508.19861 -508.19861 2.0599859e-10 -3.5133769e-09 1.8667497e-09 2.2646229e-09 -508.19861 0 Loop time of 0.660278 on 1 procs for 570 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 = -508.198422977 -508.198606003 -508.198606003 Force two-norm initial, final = 0.591335 4.00431e-12 Force max component initial, final = 0.423872 2.77112e-12 Final line search alpha, max atom move = 1 2.77112e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56972 | 0.56972 | 0.56972 | 0.0 | 86.28 Neigh | 0.0092907 | 0.0092907 | 0.0092907 | 0.0 | 1.41 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 2.75 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.06242 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751399 -508.24162 -508.24162 99.527758 634.65219 -540.98322 204.9143 -508.24162 0 1751400 -508.24175 -508.24175 -151.1954 -108.85638 -187.40506 -157.32477 -508.24175 0 1751500 -508.24183 -508.24183 0.13290776 -0.8477572 -1.4954348 2.7419153 -508.24183 0 1751600 -508.24183 -508.24183 0.02921471 -0.062395087 0.05548473 0.094554487 -508.24183 0 1751700 -508.24183 -508.24183 0.072217605 0.089856291 -0.033662262 0.16045879 -508.24183 0 1751800 -508.24183 -508.24183 0.00032460775 0.0017329955 -0.0010516974 0.00029252509 -508.24183 0 1751900 -508.24183 -508.24183 -8.006426e-06 2.9747723e-07 -2.0779294e-05 -3.5374612e-06 -508.24183 0 1752000 -508.24183 -508.24183 -5.326565e-09 1.0758889e-08 2.0009294e-08 -4.6747879e-08 -508.24183 0 1752039 -508.24183 -508.24183 3.7671921e-10 3.4159407e-09 -1.1550164e-09 -1.1307666e-09 -508.24183 0 Loop time of 0.89786 on 1 procs for 640 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 = -508.241615129 -508.241830012 -508.241830012 Force two-norm initial, final = 0.677973 3.79414e-12 Force max component initial, final = 0.500703 2.69438e-12 Final line search alpha, max atom move = 1 2.69438e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7976 | 0.7976 | 0.7976 | 0.0 | 88.83 Neigh | 0.0094142 | 0.0094142 | 0.0094142 | 0.0 | 1.05 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 2.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.06865 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 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 : 1752039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752039 -508.26661 -508.26661 59.976252 616.50031 -557.35409 120.78253 -508.26661 0 1752100 -508.26679 -508.26679 1.3915538 1.0593424 2.0789483 1.0363707 -508.26679 0 1752200 -508.26679 -508.26679 0.072107856 0.56844063 0.45448826 -0.80660532 -508.26679 0 1752300 -508.26679 -508.26679 -0.17889375 1.2017539 -0.33951861 -1.3989165 -508.26679 0 1752400 -508.26679 -508.26679 -0.76512536 4.0378934 -3.1045983 -3.2286712 -508.26679 0 1752500 -508.26679 -508.26679 -0.14056014 -0.24674903 -0.17948833 0.0045569578 -508.26679 0 1752600 -508.26679 -508.26679 0.03429382 0.087319678 0.010812042 0.0047497413 -508.26679 0 1752700 -508.26679 -508.26679 0.00034452043 0.00043619904 0.019107664 -0.018510301 -508.26679 0 1752800 -508.26679 -508.26679 -0.0011840834 -0.00068108752 -0.00028886805 -0.0025822948 -508.26679 0 1752900 -508.26679 -508.26679 1.0386612e-07 1.6083413e-07 3.3575628e-08 1.1718859e-07 -508.26679 0 1753000 -508.26679 -508.26679 -2.6274291e-09 6.1268841e-09 -1.3594291e-08 -4.148808e-10 -508.26679 0 1753043 -508.26679 -508.26679 -1.2475763e-10 -4.0133534e-09 1.0857801e-09 2.5533004e-09 -508.26679 0 Loop time of 1.44466 on 1 procs for 1004 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 = -508.266606835 -508.266790676 -508.266790676 Force two-norm initial, final = 0.663019 5.65104e-12 Force max component initial, final = 0.48642 3.16575e-12 Final line search alpha, max atom move = 1 3.16575e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 88.59 Neigh | 0.0049596 | 0.0049596 | 0.0049596 | 0.0 | 0.34 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 2.75 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.08 Other | | 0.1187 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753043 -508.2706 -508.2706 -9.8581644 560.11988 -559.64209 -30.052281 -508.2706 0 1753100 -508.27076 -508.27076 -0.17729576 -2.8366848 1.6871343 0.61766321 -508.27076 0 1753200 -508.27076 -508.27076 0.8389132 -0.24762414 2.3893864 0.37497735 -508.27076 0 1753300 -508.27076 -508.27076 0.045869904 1.2157826 -2.1454253 1.0672525 -508.27076 0 1753400 -508.27076 -508.27076 0.41215697 0.57061587 0.89960582 -0.23375078 -508.27076 0 1753500 -508.27076 -508.27076 0.019230121 -0.014122746 0.18176768 -0.10995457 -508.27076 0 1753600 -508.27076 -508.27076 0.00079508571 0.0057740878 -0.0036225357 0.000233705 -508.27076 0 1753700 -508.27076 -508.27076 5.1480698e-05 2.5842448e-05 6.4398393e-05 6.4201254e-05 -508.27076 0 1753800 -508.27076 -508.27076 2.753389e-09 -1.6582887e-07 -2.0513502e-08 1.9460254e-07 -508.27076 0 1753900 -508.27076 -508.27076 -2.139327e-09 -1.6224039e-09 -4.7141238e-09 -8.1453275e-11 -508.27076 0 1753968 -508.27076 -508.27076 -3.7304857e-10 -7.7074682e-10 -8.2215076e-11 -2.6618381e-10 -508.27076 0 Loop time of 1.94564 on 1 procs for 925 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 = -508.270603761 -508.2707634 -508.2707634 Force two-norm initial, final = 0.625441 1.5679e-12 Force max component initial, final = 0.441956 6.07964e-13 Final line search alpha, max atom move = 1 6.07964e-13 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7288 | 1.7288 | 1.7288 | 0.0 | 88.85 Neigh | 0.0039513 | 0.0039513 | 0.0039513 | 0.0 | 0.20 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 2.45 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.71 Other | | 0.1513 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753968 -508.25162 -508.25162 -51.90718 507.73147 -554.18497 -109.26804 -508.25162 0 1754000 -508.25176 -508.25176 -1.9951064 -3.4838037 1.607015 -4.1085304 -508.25176 0 1754100 -508.25176 -508.25176 3.3647927 0.55186156 2.41686 7.1256565 -508.25176 0 1754200 -508.25176 -508.25176 -0.18479941 -0.0041485986 -0.53244192 -0.017807714 -508.25176 0 1754300 -508.25176 -508.25176 -1.3363818 -0.35621576 -0.31001858 -3.342911 -508.25176 0 1754400 -508.25176 -508.25176 -0.0073571805 -0.030715464 0.14492794 -0.13628401 -508.25176 0 1754500 -508.25176 -508.25176 -1.202621e-05 1.080352e-05 -8.2918625e-05 3.6036475e-05 -508.25176 0 1754600 -508.25176 -508.25176 -5.8165345e-07 -4.4832989e-07 -4.6291255e-07 -8.3371792e-07 -508.25176 0 1754700 -508.25176 -508.25176 -3.7568152e-08 -3.9793816e-08 5.6239828e-09 -7.8534623e-08 -508.25176 0 1754788 -508.25176 -508.25176 -7.6744051e-09 -4.7180258e-09 -9.2436004e-09 -9.0615891e-09 -508.25176 0 Loop time of 1.44106 on 1 procs for 820 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 = -508.251620027 -508.251763713 -508.251763713 Force two-norm initial, final = 0.59956 1.13378e-11 Force max component initial, final = 0.437267 7.29513e-12 Final line search alpha, max atom move = 1 7.29513e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 87.79 Neigh | 0.0072806 | 0.0072806 | 0.0072806 | 0.0 | 0.51 Comm | 0.028828 | 0.028828 | 0.028828 | 0.0 | 2.00 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1387 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754788 -508.20767 -508.20767 -47.597605 436.32543 -542.20849 -36.909755 -508.20767 0 1754800 -508.20788 -508.20788 -3.6450196 -7.027335 0.91969395 -4.8274177 -508.20788 0 1754900 -508.20788 -508.20788 0.43269761 1.3929234 -0.2065456 0.111715 -508.20788 0 1755000 -508.20788 -508.20788 -0.038475269 -0.41495389 0.38496531 -0.085437225 -508.20788 0 1755100 -508.20788 -508.20788 -0.12118404 -0.036123962 -0.18011191 -0.14731624 -508.20788 0 1755200 -508.20788 -508.20788 -0.00067624953 -0.0015658651 7.4336511e-05 -0.00053721995 -508.20788 0 1755300 -508.20788 -508.20788 -0.0004191654 -0.0014190218 0.00075376292 -0.00059223737 -508.20788 0 1755400 -508.20788 -508.20788 -9.6111892e-09 -3.171065e-07 2.7875432e-07 9.5186201e-09 -508.20788 0 1755500 -508.20788 -508.20788 2.1677771e-08 3.6297028e-08 7.5207031e-10 2.7984215e-08 -508.20788 0 1755600 -508.20788 -508.20788 8.6449835e-09 -7.2284256e-09 3.9927926e-08 -6.7645505e-09 -508.20788 0 1755640 -508.20788 -508.20788 3.9187266e-09 4.1377706e-09 -8.9123297e-09 1.6530739e-08 -508.20788 0 Loop time of 1.7782 on 1 procs for 852 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 = -508.207668015 -508.207884906 -508.207884906 Force two-norm initial, final = 0.553266 1.54614e-11 Force max component initial, final = 0.4278 1.30425e-11 Final line search alpha, max atom move = 1 1.30425e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 85.46 Neigh | 0.0027032 | 0.0027032 | 0.0027032 | 0.0 | 0.15 Comm | 0.045281 | 0.045281 | 0.045281 | 0.0 | 2.55 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.2092 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755640 -508.13761 -508.13761 -28.830856 289.90428 -518.40895 142.0121 -508.13761 0 1755700 -508.13812 -508.13812 -20.995214 -17.003638 -23.695091 -22.286913 -508.13812 0 1755800 -508.13812 -508.13812 -3.9590622 -6.4701171 1.0807721 -6.4878415 -508.13812 0 1755900 -508.13812 -508.13812 -0.02493707 -0.011882776 -0.025144339 -0.037784095 -508.13812 0 1756000 -508.13812 -508.13812 -0.0018356933 -0.001843511 -0.0018551409 -0.001808428 -508.13812 0 1756100 -508.13812 -508.13812 -4.408465e-07 -3.6781892e-06 2.6098413e-06 -2.5419167e-07 -508.13812 0 1756200 -508.13812 -508.13812 -1.2326608e-10 3.8021888e-09 -1.2887757e-09 -2.8832113e-09 -508.13812 0 1756245 -508.13812 -508.13812 3.7387171e-10 7.0725666e-10 1.0331822e-10 3.1104025e-10 -508.13812 0 Loop time of 0.713508 on 1 procs for 605 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 = -508.137608839 -508.138120583 -508.138120583 Force two-norm initial, final = 0.494266 1.25422e-12 Force max component initial, final = 0.409014 5.57926e-13 Final line search alpha, max atom move = 1 5.57926e-13 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58827 | 0.58827 | 0.58827 | 0.0 | 82.45 Neigh | 0.049222 | 0.049222 | 0.049222 | 0.0 | 6.90 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 2.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05547 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22354 ave 22354 max 22354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22354 Ave neighs/atom = 192.707 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756245 -508.04192 -508.04192 -9.2249664 83.628384 -472.48554 361.18226 -508.04192 0 1756300 -508.04295 -508.04295 -5.5169729 -13.894397 -7.9577419 5.3012201 -508.04295 0 1756400 -508.04297 -508.04297 -0.81605943 -3.3649169 -1.6965747 2.6133133 -508.04297 0 1756500 -508.04297 -508.04297 0.037204496 0.0070007103 -0.10604232 0.2106551 -508.04297 0 1756600 -508.04297 -508.04297 0.0085930522 0.0088458517 0.0083498931 0.0085834117 -508.04297 0 1756700 -508.04297 -508.04297 -9.2848849e-06 -3.9736933e-05 -0.00013028703 0.00014216931 -508.04297 0 1756800 -508.04297 -508.04297 6.9636805e-09 1.6558958e-08 -9.5173599e-08 9.9505682e-08 -508.04297 0 1756882 -508.04297 -508.04297 -2.755453e-10 1.502391e-09 1.0613667e-09 -3.3903935e-09 -508.04297 0 Loop time of 0.817674 on 1 procs for 637 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 = -508.041921408 -508.042966389 -508.042966389 Force two-norm initial, final = 0.498643 6.8911e-12 Force max component initial, final = 0.372786 2.67464e-12 Final line search alpha, max atom move = 1 2.67464e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68757 | 0.68757 | 0.68757 | 0.0 | 84.09 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.71 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.08 Other | | 0.08768 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756882 -507.92342 -507.92342 41.227434 -106.91918 -388.85948 619.46096 -507.92342 0 1756900 -507.92527 -507.92527 -129.52736 -172.90025 -177.08517 -38.596654 -507.92527 0 1757000 -507.92548 -507.92548 -0.36433388 2.616329 -4.1212623 0.4119317 -507.92548 0 1757100 -507.92548 -507.92548 0.82034737 -0.34524395 1.3778205 1.4284656 -507.92548 0 1757200 -507.92548 -507.92548 0.55333943 0.7549563 0.10800492 0.79705707 -507.92548 0 1757300 -507.92548 -507.92548 0.014491838 -0.12795841 0.13849905 0.03293487 -507.92548 0 1757400 -507.92548 -507.92548 -1.743977e-05 -5.8214913e-05 1.5769018e-05 -9.873414e-06 -507.92548 0 1757500 -507.92548 -507.92548 2.8618482e-07 2.3186134e-07 8.3000589e-07 -2.0331276e-07 -507.92548 0 1757600 -507.92548 -507.92548 -3.3865755e-09 1.9195145e-08 -1.4622739e-08 -1.4732132e-08 -507.92548 0 1757695 -507.92548 -507.92548 4.7999717e-09 1.2356817e-09 -8.8255077e-10 1.4046784e-08 -507.92548 0 Loop time of 1.79982 on 1 procs for 813 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 = -507.923417202 -507.925481473 -507.925481473 Force two-norm initial, final = 0.618726 1.14599e-11 Force max component initial, final = 0.488771 1.10814e-11 Final line search alpha, max atom move = 1 1.10814e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 85.21 Neigh | 0.04372 | 0.04372 | 0.04372 | 0.0 | 2.43 Comm | 0.094049 | 0.094049 | 0.094049 | 0.0 | 5.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1273 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757695 -507.78977 -507.78977 150.80051 -197.24792 -271.59977 921.24922 -507.78977 0 1757700 -507.79256 -507.79256 -43.88585 -44.961015 -27.935101 -58.761435 -507.79256 0 1757800 -507.79382 -507.79382 -2.4427072 -3.0068003 0.97559638 -5.2969177 -507.79382 0 1757900 -507.79382 -507.79382 2.110362 -1.9851928 2.9767797 5.3394991 -507.79382 0 1758000 -507.79382 -507.79382 0.082391542 0.10232145 -0.90177012 1.0466233 -507.79382 0 1758100 -507.79382 -507.79382 0.0020480335 -0.0077630641 -0.010164754 0.024071919 -507.79382 0 1758122 -507.79382 -507.79382 0.0011418743 0.001087713 0.001271065 0.0010668448 -507.79382 0 Loop time of 0.578442 on 1 procs for 427 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 = -507.789770832 -507.79382061 -507.79382061 Force two-norm initial, final = 0.820705 2.01901e-06 Force max component initial, final = 0.726974 1.00332e-06 Final line search alpha, max atom move = 1 1.00332e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 80.50 Neigh | 0.052541 | 0.052541 | 0.052541 | 0.0 | 9.08 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 2.75 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.04378 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758122 -507.65359 -507.65359 229.29329 -270.20944 -184.38815 1142.4775 -507.65359 0 1758200 -507.65991 -507.65991 -1.9334468 4.8823008 -2.7166182 -7.9660232 -507.65991 0 1758300 -507.65993 -507.65993 1.2464983 3.3363919 -0.060951743 0.46405475 -507.65993 0 1758400 -507.65993 -507.65993 -0.92285167 -0.51678395 -1.8482443 -0.40352675 -507.65993 0 1758500 -507.65993 -507.65993 0.011779571 0.25279888 -0.28539401 0.067933849 -507.65993 0 1758600 -507.65993 -507.65993 0.0063283482 0.0078620059 0.0037173261 0.0074057127 -507.65993 0 1758700 -507.65993 -507.65993 9.0316974e-06 7.0792249e-05 -1.3813824e-05 -2.9883332e-05 -507.65993 0 1758800 -507.65993 -507.65993 9.1816756e-08 3.2999007e-07 -1.3161164e-07 7.7071836e-08 -507.65993 0 1758895 -507.65993 -507.65993 4.1363357e-10 1.8662842e-09 6.2944663e-10 -1.2548301e-09 -507.65993 0 Loop time of 1.16198 on 1 procs for 773 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 = -507.653591106 -507.659929276 -507.659929276 Force two-norm initial, final = 0.994024 3.92779e-12 Force max component initial, final = 0.901775 1.47387e-12 Final line search alpha, max atom move = 1 1.47387e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99915 | 0.99915 | 0.99915 | 0.0 | 85.99 Neigh | 0.043261 | 0.043261 | 0.043261 | 0.0 | 3.72 Comm | 0.040963 | 0.040963 | 0.040963 | 0.0 | 3.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.07759 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758895 -507.52679 -507.52679 224.03842 -372.88745 -137.79988 1182.8026 -507.52679 0 1758900 -507.53167 -507.53167 -134.48433 13.94686 -270.54999 -146.84986 -507.53167 0 1759000 -507.53387 -507.53387 -1.0529069 -3.2144623 6.554251 -6.4985094 -507.53387 0 1759100 -507.53388 -507.53388 0.7208196 -0.24321952 3.0189502 -0.61327188 -507.53388 0 1759200 -507.53388 -507.53388 -0.082783023 0.24980798 -0.086906506 -0.41125054 -507.53388 0 1759300 -507.53388 -507.53388 -0.00074947237 -0.00082551565 -0.00039137632 -0.0010315251 -507.53388 0 1759400 -507.53388 -507.53388 -7.1349225e-07 1.7467926e-05 -1.9938259e-05 3.2985659e-07 -507.53388 0 1759500 -507.53388 -507.53388 -1.0710782e-08 -8.545108e-09 -5.0658753e-09 -1.8521363e-08 -507.53388 0 1759600 -507.53388 -507.53388 -2.8943913e-09 -3.7195631e-09 2.7966271e-09 -7.7602377e-09 -507.53388 0 1759606 -507.53388 -507.53388 5.3748883e-10 -4.2998031e-10 1.2673702e-09 7.7507656e-10 -507.53388 0 Loop time of 1.10615 on 1 procs for 711 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 = -507.526793147 -507.533883047 -507.533883047 Force two-norm initial, final = 1.04435 2.0891e-12 Force max component initial, final = 0.933972 1.0011e-12 Final line search alpha, max atom move = 1 1.0011e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88699 | 0.88699 | 0.88699 | 0.0 | 80.19 Neigh | 0.050014 | 0.050014 | 0.050014 | 0.0 | 4.52 Comm | 0.0303 | 0.0303 | 0.0303 | 0.0 | 2.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.1379 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759606 -507.41253 -507.41253 112.79218 -522.66259 -133.83831 994.87746 -507.41253 0 1759700 -507.41796 -507.41796 40.83607 45.019908 24.362194 53.126109 -507.41796 0 1759800 -507.41799 -507.41799 -0.82367609 -0.84249302 -1.4698611 -0.15867411 -507.41799 0 1759900 -507.41799 -507.41799 -0.38771579 -0.87615092 -0.19343431 -0.093562132 -507.41799 0 1760000 -507.41799 -507.41799 0.03997827 0.015087442 0.009914473 0.094932896 -507.41799 0 1760100 -507.41799 -507.41799 6.4863365e-05 -0.00011994441 -0.00017983602 0.00049437053 -507.41799 0 1760200 -507.41799 -507.41799 9.3502012e-07 -1.6086922e-07 1.0599014e-06 1.9060282e-06 -507.41799 0 1760300 -507.41799 -507.41799 3.2333619e-08 1.9764515e-07 -6.8235914e-08 -3.2408376e-08 -507.41799 0 1760400 -507.41799 -507.41799 5.6173382e-08 -1.5007213e-08 1.0869762e-07 7.4829743e-08 -507.41799 0 1760439 -507.41799 -507.41799 -5.7829405e-10 -1.3210004e-09 -1.7204445e-10 -2.4183729e-10 -507.41799 0 Loop time of 1.42627 on 1 procs for 833 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 = -507.41253201 -507.4179907 -507.4179907 Force two-norm initial, final = 0.945733 2.94466e-12 Force max component initial, final = 0.785932 1.04415e-12 Final line search alpha, max atom move = 1 1.04415e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1336 | 1.1336 | 1.1336 | 0.0 | 79.48 Neigh | 0.082185 | 0.082185 | 0.082185 | 0.0 | 5.76 Comm | 0.05848 | 0.05848 | 0.05848 | 0.0 | 4.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.07 Other | | 0.1509 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760439 -507.30875 -507.30875 18.270019 -616.11619 -121.5455 792.47175 -507.30875 0 1760500 -507.3125 -507.3125 12.8813 27.440935 -17.546356 28.749322 -507.3125 0 1760600 -507.31263 -507.31263 1.5425667 1.8924236 1.1000536 1.6352228 -507.31263 0 1760700 -507.31263 -507.31263 2.0461687 2.3259047 4.0562072 -0.24360574 -507.31263 0 1760800 -507.31263 -507.31263 0.72984889 -0.95705964 2.4253792 0.72122708 -507.31263 0 1760900 -507.31263 -507.31263 0.15972851 0.16603795 0.10347606 0.20967154 -507.31263 0 1761000 -507.31263 -507.31263 0.013005676 0.05323778 -0.12522527 0.11100452 -507.31263 0 1761100 -507.31263 -507.31263 0.011038922 -0.010375345 0.036646383 0.0068457274 -507.31263 0 1761200 -507.31263 -507.31263 0.00018200924 7.7164677e-05 -0.00015573309 0.00062459614 -507.31263 0 1761233 -507.31263 -507.31263 -5.8961641e-06 8.4767726e-06 7.7485413e-05 -0.00010365068 -507.31263 0 Loop time of 1.8412 on 1 procs for 794 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.308748509 -507.312633811 -507.312633811 Force two-norm initial, final = 0.841665 1.02886e-07 Force max component initial, final = 0.626271 8.19078e-08 Final line search alpha, max atom move = 1 8.19078e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 83.07 Neigh | 0.067858 | 0.067858 | 0.067858 | 0.0 | 3.69 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 1.51 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.2149 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761233 -507.21681 -507.21681 -50.907336 -648.47488 -112.61744 608.37032 -507.21681 0 1761300 -507.21936 -507.21936 14.256203 0.091104215 26.096002 16.581504 -507.21936 0 1761400 -507.21941 -507.21941 10.896954 12.635979 12.329192 7.7256911 -507.21941 0 1761500 -507.21942 -507.21942 -0.34495007 0.69714613 -2.8536588 1.1216625 -507.21942 0 1761600 -507.21942 -507.21942 3.8198353 1.6300923 4.1795913 5.6498224 -507.21942 0 1761700 -507.21942 -507.21942 0.0020315992 0.004266717 -0.0035522601 0.0053803407 -507.21942 0 1761800 -507.21942 -507.21942 3.7463341e-06 5.217803e-05 -6.8123208e-06 -3.4126707e-05 -507.21942 0 1761900 -507.21942 -507.21942 1.3753166e-05 -4.2254437e-06 2.1557257e-05 2.3927684e-05 -507.21942 0 1762000 -507.21942 -507.21942 1.0284414e-08 -1.6909101e-08 6.1403973e-09 4.1621945e-08 -507.21942 0 1762017 -507.21942 -507.21942 -2.3671822e-08 -1.0344591e-08 -1.297303e-08 -4.7697845e-08 -507.21942 0 Loop time of 1.66753 on 1 procs for 784 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.216805549 -507.219417561 -507.219417561 Force two-norm initial, final = 0.741869 4.34412e-11 Force max component initial, final = 0.512628 3.77035e-11 Final line search alpha, max atom move = 1 3.77035e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 85.12 Neigh | 0.05495 | 0.05495 | 0.05495 | 0.0 | 3.30 Comm | 0.057727 | 0.057727 | 0.057727 | 0.0 | 3.46 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1343 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762017 -507.13886 -507.13886 -84.993483 -601.0668 -109.57018 455.65653 -507.13886 0 1762100 -507.14052 -507.14052 2.7061483 30.325625 -7.7291182 -14.478062 -507.14052 0 1762200 -507.14052 -507.14052 0.55127578 5.8664268 0.41243339 -4.6250328 -507.14052 0 1762300 -507.14052 -507.14052 0.14449725 0.14477222 0.094807445 0.19391208 -507.14052 0 1762400 -507.14052 -507.14052 -0.0025780372 -0.003529972 -0.0012604537 -0.0029436857 -507.14052 0 1762500 -507.14052 -507.14052 -2.023567e-05 -1.1367073e-05 -2.4287478e-05 -2.505246e-05 -507.14052 0 1762600 -507.14052 -507.14052 4.0116902e-08 9.0881721e-08 3.6675882e-08 -7.2068987e-09 -507.14052 0 1762700 -507.14052 -507.14052 -1.7128699e-08 -1.2844593e-08 -9.5988103e-09 -2.8942695e-08 -507.14052 0 1762733 -507.14052 -507.14052 1.2277941e-09 1.1253181e-09 1.8047079e-09 7.5335617e-10 -507.14052 0 Loop time of 0.769394 on 1 procs for 716 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 = -507.138864808 -507.140522971 -507.140522971 Force two-norm initial, final = 0.628219 2.76189e-12 Force max component initial, final = 0.47526 1.42706e-12 Final line search alpha, max atom move = 1 1.42706e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65957 | 0.65957 | 0.65957 | 0.0 | 85.73 Neigh | 0.024851 | 0.024851 | 0.024851 | 0.0 | 3.23 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.78 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.0627 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762733 -507.0771 -507.0771 -81.439282 -470.85309 -110.06593 336.60117 -507.0771 0 1762800 -507.07806 -507.07806 14.510544 39.608692 -14.732389 18.655328 -507.07806 0 1762900 -507.07808 -507.07808 0.3194769 -5.6124317 2.0567659 4.5140965 -507.07808 0 1763000 -507.07808 -507.07808 2.5278004 5.1874602 2.7014407 -0.30549962 -507.07808 0 1763100 -507.07809 -507.07809 0.99552055 0.65734724 1.6203301 0.70888432 -507.07809 0 1763200 -507.07809 -507.07809 0.0012031905 -0.004163169 0.0043948026 0.003377938 -507.07809 0 1763300 -507.07809 -507.07809 0.00056924098 0.0018980778 -0.00030618863 0.00011583382 -507.07809 0 1763400 -507.07809 -507.07809 1.8573678e-06 1.2572492e-06 1.1238326e-06 3.1910217e-06 -507.07809 0 1763500 -507.07809 -507.07809 1.2582057e-08 1.3143277e-08 1.1931625e-08 1.2671269e-08 -507.07809 0 1763589 -507.07809 -507.07809 -4.8701817e-09 -4.6052864e-09 -5.5761986e-09 -4.4290601e-09 -507.07809 0 Loop time of 1.2645 on 1 procs for 856 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.077103504 -507.078085536 -507.078085536 Force two-norm initial, final = 0.485882 7.36596e-12 Force max component initial, final = 0.372365 4.41007e-12 Final line search alpha, max atom move = 1 4.41007e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 87.62 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 3.47 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 2.21 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.08361 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763589 -507.03321 -507.03321 -43.787269 -281.46156 -97.086094 247.18584 -507.03321 0 1763600 -507.03362 -507.03362 -76.996563 -26.559687 -3.6678815 -200.76212 -507.03362 0 1763700 -507.03374 -507.03374 0.43830509 -1.5514577 6.0595184 -3.1931454 -507.03374 0 1763800 -507.03374 -507.03374 -0.032200766 0.13368298 -0.02798688 -0.2022984 -507.03374 0 1763900 -507.03374 -507.03374 -0.021016206 -0.14239092 -0.082627611 0.16196991 -507.03374 0 1764000 -507.03374 -507.03374 0.11057092 0.14314315 0.085318849 0.10325077 -507.03374 0 1764100 -507.03374 -507.03374 0.0011005383 0.0011872207 0.0010264679 0.0010879264 -507.03374 0 1764200 -507.03374 -507.03374 1.1803265e-06 3.7262635e-06 -1.6575836e-07 -1.9525767e-08 -507.03374 0 1764300 -507.03374 -507.03374 -2.4160906e-09 4.3131719e-08 -2.4411905e-08 -2.5968085e-08 -507.03374 0 1764400 -507.03374 -507.03374 -2.7616117e-08 -3.3743996e-08 -2.1048215e-08 -2.8056139e-08 -507.03374 0 1764407 -507.03374 -507.03374 -2.1043243e-09 -4.4326359e-09 -1.6622592e-09 -2.1807794e-10 -507.03374 0 Loop time of 1.03863 on 1 procs for 818 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 = -507.033208504 -507.033738362 -507.033738362 Force two-norm initial, final = 0.32238 4.51313e-12 Force max component initial, final = 0.222617 3.50652e-12 Final line search alpha, max atom move = 1 3.50652e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90292 | 0.90292 | 0.90292 | 0.0 | 86.93 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 1.67 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 2.32 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.09318 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764407 -507.00781 -507.00781 -4.0981244 -103.99409 -71.628284 163.328 -507.00781 0 1764500 -507.00803 -507.00803 -3.9019668 -1.94029 -1.2532817 -8.5123287 -507.00803 0 1764600 -507.00803 -507.00803 0.12421128 0.68004114 -0.8731281 0.5657208 -507.00803 0 1764700 -507.00803 -507.00803 -0.6689694 -0.9469904 -0.024528374 -1.0353894 -507.00803 0 1764800 -507.00803 -507.00803 -0.0028150925 -0.034884137 0.040057791 -0.013618931 -507.00803 0 1764900 -507.00803 -507.00803 -2.681553e-05 -0.00010796096 -0.00060712085 0.00063463521 -507.00803 0 1765000 -507.00803 -507.00803 -1.1714229e-05 0.0001365859 -8.6830846e-05 -8.489774e-05 -507.00803 0 1765100 -507.00803 -507.00803 -7.1709886e-08 9.0502156e-07 -1.4834759e-06 3.6332467e-07 -507.00803 0 1765200 -507.00803 -507.00803 -5.027627e-10 1.1062752e-09 -2.8728292e-09 2.5826593e-10 -507.00803 0 1765242 -507.00803 -507.00803 3.364051e-09 5.6383925e-09 -6.4900492e-09 1.094381e-08 -507.00803 0 Loop time of 1.16082 on 1 procs for 835 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.007814375 -507.008030332 -507.008030332 Force two-norm initial, final = 0.175362 1.12404e-11 Force max component initial, final = 0.129196 8.65687e-12 Final line search alpha, max atom move = 1 8.65687e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97641 | 0.97641 | 0.97641 | 0.0 | 84.11 Neigh | 0.0133 | 0.0133 | 0.0133 | 0.0 | 1.15 Comm | 0.075768 | 0.075768 | 0.075768 | 0.0 | 6.53 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.08 Other | | 0.09432 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765242 -506.99989 -506.99989 2.708053 0.59965688 -50.735087 58.259589 -506.99989 0 1765300 -506.99992 -506.99992 -1.2747178 -1.1831672 -0.86782901 -1.7731572 -506.99992 0 1765400 -506.99992 -506.99992 0.21162201 0.27956826 -0.1148011 0.47009886 -506.99992 0 1765500 -506.99992 -506.99992 0.01686498 0.022702834 0.0027270954 0.025165009 -506.99992 0 1765600 -506.99992 -506.99992 -2.5419593e-05 8.9186535e-05 -0.00014543652 -2.0008796e-05 -506.99992 0 1765700 -506.99992 -506.99992 -1.8045086e-06 -3.0542225e-06 -4.8553368e-07 -1.8737696e-06 -506.99992 0 1765800 -506.99992 -506.99992 -4.9330837e-09 -5.6597052e-08 1.4355064e-08 2.7442737e-08 -506.99992 0 1765856 -506.99992 -506.99992 -3.2424352e-10 -1.1725416e-09 1.5605809e-09 -1.3607699e-09 -506.99992 0 Loop time of 0.683239 on 1 procs for 614 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 = -506.999891375 -506.999919398 -506.999919398 Force two-norm initial, final = 0.0652777 3.3633e-12 Force max component initial, final = 0.0460888 1.23462e-12 Final line search alpha, max atom move = 1 1.23462e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 88.09 Neigh | 0.0034146 | 0.0034146 | 0.0034146 | 0.0 | 0.50 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 2.54 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.05985 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765856 -507.00879 -507.00879 2.1430136 102.69623 -39.085445 -57.181749 -507.00879 0 1765900 -507.00882 -507.00882 1.581006 9.1957079 0.30340423 -4.7560941 -507.00882 0 1766000 -507.00882 -507.00882 -0.11559112 0.79349107 -1.6476046 0.50734017 -507.00882 0 1766100 -507.00882 -507.00882 -0.0086666422 -0.94263112 -0.13386821 1.0504994 -507.00882 0 1766200 -507.00882 -507.00882 -0.36892226 -0.51083999 -0.61510953 0.019182741 -507.00882 0 1766300 -507.00882 -507.00882 -0.0047603675 0.022170688 0.026724804 -0.063176595 -507.00882 0 1766400 -507.00882 -507.00882 0.00083193237 0.00085219345 0.00072299987 0.00092060379 -507.00882 0 1766422 -507.00882 -507.00882 1.2605689e-05 -6.3575904e-05 -0.00012798694 0.00022937991 -507.00882 0 Loop time of 0.732487 on 1 procs for 566 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.008790043 -507.00882463 -507.00882463 Force two-norm initial, final = 0.101162 5.07635e-07 Force max component initial, final = 0.0812451 1.81467e-07 Final line search alpha, max atom move = 1 1.81467e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63853 | 0.63853 | 0.63853 | 0.0 | 87.17 Neigh | 0.0062025 | 0.0062025 | 0.0062025 | 0.0 | 0.85 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 2.19 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.07099 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766422 -507.0364 -507.0364 -3.2019167 191.47482 -13.187042 -187.89353 -507.0364 0 1766500 -507.03665 -507.03665 -5.5655773 11.929005 3.0053186 -31.631055 -507.03665 0 1766600 -507.03666 -507.03666 0.91073858 1.7892675 0.81195805 0.13099021 -507.03666 0 1766700 -507.03666 -507.03666 0.71388606 0.21319563 0.62819292 1.3002696 -507.03666 0 1766800 -507.03666 -507.03666 -0.0060595937 -0.016576095 -0.0081737636 0.0065710775 -507.03666 0 1766900 -507.03666 -507.03666 -0.015341471 -0.014766626 -0.018717524 -0.012540263 -507.03666 0 1767000 -507.03666 -507.03666 -0.00052945793 -0.0023302696 0.0013494662 -0.00060757043 -507.03666 0 1767100 -507.03666 -507.03666 -1.6070764e-05 0.00010596124 -0.00010698871 -4.718482e-05 -507.03666 0 1767200 -507.03666 -507.03666 1.0485055e-08 -6.1432727e-07 6.808658e-07 -3.5083362e-08 -507.03666 0 1767300 -507.03666 -507.03666 -6.8103279e-10 -1.4212779e-09 -1.20388e-09 5.8205955e-10 -507.03666 0 1767353 -507.03666 -507.03666 -2.5468215e-09 -2.2617623e-09 -3.7628925e-09 -1.6158098e-09 -507.03666 0 Loop time of 1.00015 on 1 procs for 931 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.036398243 -507.036655605 -507.036655605 Force two-norm initial, final = 0.222673 4.03666e-12 Force max component initial, final = 0.151475 2.97666e-12 Final line search alpha, max atom move = 1 2.97666e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85462 | 0.85462 | 0.85462 | 0.0 | 85.45 Neigh | 0.029391 | 0.029391 | 0.029391 | 0.0 | 2.94 Comm | 0.029368 | 0.029368 | 0.029368 | 0.0 | 2.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.0856 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767353 -507.08475 -507.08475 14.339573 336.03759 19.5294 -312.54827 -507.08475 0 1767400 -507.08539 -507.08539 11.848977 -31.25646 17.170569 49.632823 -507.08539 0 1767500 -507.0854 -507.0854 1.9079985 -2.1571398 8.7829743 -0.90183902 -507.0854 0 1767600 -507.0854 -507.0854 0.63694151 0.33015559 0.52014194 1.060527 -507.0854 0 1767700 -507.0854 -507.0854 -0.58475737 -0.98093693 -0.31118968 -0.46214549 -507.0854 0 1767800 -507.0854 -507.0854 -0.0039974484 0.0020038555 0.02240901 -0.036405211 -507.0854 0 1767900 -507.0854 -507.0854 3.5503819e-06 -0.00013375964 3.2836229e-05 0.00011157456 -507.0854 0 1768000 -507.0854 -507.0854 -5.8980921e-06 1.0247233e-05 -4.634648e-06 -2.3306862e-05 -507.0854 0 1768100 -507.0854 -507.0854 -4.255088e-07 -2.6794033e-07 -4.2017397e-07 -5.8841209e-07 -507.0854 0 1768175 -507.0854 -507.0854 -6.2304256e-09 -7.8343623e-09 -7.3601487e-09 -3.4967659e-09 -507.0854 0 Loop time of 1.00621 on 1 procs for 822 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 = -507.084752573 -507.085403052 -507.085403052 Force two-norm initial, final = 0.378174 1.19037e-11 Force max component initial, final = 0.26581 6.19567e-12 Final line search alpha, max atom move = 1 6.19567e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86022 | 0.86022 | 0.86022 | 0.0 | 85.49 Neigh | 0.015707 | 0.015707 | 0.015707 | 0.0 | 1.56 Comm | 0.02343 | 0.02343 | 0.02343 | 0.0 | 2.33 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.08 Other | | 0.1059 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22282 ave 22282 max 22282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22282 Ave neighs/atom = 192.086 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768175 -507.15395 -507.15395 30.342867 487.38566 41.342436 -437.6995 -507.15395 0 1768200 -507.15502 -507.15502 103.11115 175.6051 24.134693 109.59365 -507.15502 0 1768300 -507.15514 -507.15514 1.3713447 5.7608515 2.4934022 -4.1402196 -507.15514 0 1768400 -507.15515 -507.15515 0.82738627 -0.33566849 -2.1673424 4.9851697 -507.15515 0 1768500 -507.15515 -507.15515 -2.5184717 -3.1397492 -4.5486137 0.13294764 -507.15515 0 1768600 -507.15515 -507.15515 -0.11300802 -0.15237811 -0.11709766 -0.0695483 -507.15515 0 1768700 -507.15515 -507.15515 0.0023987147 0.0020549255 0.0029240467 0.0022171719 -507.15515 0 1768800 -507.15515 -507.15515 -9.8877732e-05 -0.00011638026 -6.6613875e-05 -0.00011363906 -507.15515 0 1768900 -507.15515 -507.15515 -1.2141446e-06 7.168188e-06 6.1876388e-06 -1.6998261e-05 -507.15515 0 1769000 -507.15515 -507.15515 -2.8074444e-08 -5.1929479e-08 -1.4358868e-08 -1.7934984e-08 -507.15515 0 1769011 -507.15515 -507.15515 1.9811464e-09 9.2482722e-11 4.6049211e-09 1.2460354e-09 -507.15515 0 Loop time of 1.15348 on 1 procs for 836 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 = -507.153945064 -507.155148979 -507.155148979 Force two-norm initial, final = 0.538234 6.85854e-12 Force max component initial, final = 0.385472 3.64172e-12 Final line search alpha, max atom move = 1 3.64172e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98351 | 0.98351 | 0.98351 | 0.0 | 85.26 Neigh | 0.026517 | 0.026517 | 0.026517 | 0.0 | 2.30 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 2.28 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.08 Other | | 0.116 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769011 -507.24266 -507.24266 24.872562 594.39499 48.904447 -568.68175 -507.24266 0 1769100 -507.24459 -507.24459 13.532878 40.371577 3.9580289 -3.7309704 -507.24459 0 1769200 -507.24461 -507.24461 -0.0094385128 -0.2905599 0.11054824 0.15169611 -507.24461 0 1769300 -507.24461 -507.24461 0.12910294 -0.4591995 0.41879398 0.42771434 -507.24461 0 1769400 -507.24461 -507.24461 -0.00015785402 -0.0012465221 0.00077670288 -3.742822e-06 -507.24461 0 1769500 -507.24461 -507.24461 -1.3420905e-07 -5.1502006e-07 -5.1981228e-07 6.3220519e-07 -507.24461 0 1769600 -507.24461 -507.24461 -7.2658629e-08 1.4845617e-08 -1.4651414e-07 -8.6307366e-08 -507.24461 0 1769666 -507.24461 -507.24461 -1.7237907e-09 -3.1544394e-09 -7.86024e-10 -1.2309088e-09 -507.24461 0 Loop time of 1.11132 on 1 procs for 655 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 = -507.242657061 -507.244606296 -507.244606296 Force two-norm initial, final = 0.676295 4.14816e-12 Force max component initial, final = 0.470021 2.49345e-12 Final line search alpha, max atom move = 1 2.49345e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99576 | 0.99576 | 0.99576 | 0.0 | 89.60 Neigh | 0.030553 | 0.030553 | 0.030553 | 0.0 | 2.75 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 1.92 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.06284 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769666 -507.34885 -507.34885 -6.8045956 638.45088 56.448657 -715.31332 -507.34885 0 1769700 -507.35148 -507.35148 15.735582 133.8409 -77.882137 -8.7520168 -507.35148 0 1769800 -507.35177 -507.35177 2.5150477 -1.1510691 24.510947 -15.814735 -507.35177 0 1769900 -507.35178 -507.35178 -4.306417 -4.5084772 -3.5230799 -4.8876939 -507.35178 0 1770000 -507.35178 -507.35178 4.2999498 2.1779763 3.2368922 7.4849808 -507.35178 0 1770100 -507.35178 -507.35178 0.66532064 0.096810471 1.4215385 0.47761291 -507.35178 0 1770200 -507.35178 -507.35178 0.006874866 0.011470255 0.033036488 -0.023882145 -507.35178 0 1770300 -507.35178 -507.35178 0.0011515655 0.0010934894 0.0004636277 0.0018975793 -507.35178 0 1770366 -507.35178 -507.35178 5.7171465e-06 5.0185486e-05 -2.0378468e-05 -1.2655579e-05 -507.35178 0 Loop time of 1.03031 on 1 procs for 700 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 = -507.348852249 -507.351783179 -507.351783179 Force two-norm initial, final = 0.790929 5.6671e-08 Force max component initial, final = 0.565518 3.96586e-08 Final line search alpha, max atom move = 1 3.96586e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79789 | 0.79789 | 0.79789 | 0.0 | 77.44 Neigh | 0.14147 | 0.14147 | 0.14147 | 0.0 | 13.73 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 2.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.07 Other | | 0.06463 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 158 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 : 1770366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770366 -507.47045 -507.47045 -80.057703 609.80157 64.78862 -914.7633 -507.47045 0 1770400 -507.47447 -507.47447 -4.6203982 13.179157 -18.556997 -8.4833546 -507.47447 0 1770500 -507.47479 -507.47479 0.67777742 4.4160263 4.1396993 -6.5223933 -507.47479 0 1770600 -507.4748 -507.4748 2.6447345 5.027959 2.1423738 0.76387068 -507.4748 0 1770700 -507.4748 -507.4748 1.4844661 0.078974091 4.9082389 -0.53381452 -507.4748 0 1770800 -507.4748 -507.4748 0.66346516 0.68572467 1.1097866 0.19488421 -507.4748 0 1770900 -507.4748 -507.4748 0.7146065 0.78037886 0.61266919 0.75077146 -507.4748 0 1771000 -507.4748 -507.4748 0.68993064 0.74955909 0.52462701 0.79560582 -507.4748 0 1771100 -507.4748 -507.4748 -0.41391603 -0.46913861 -0.3731073 -0.39950218 -507.4748 0 1771200 -507.4748 -507.4748 -0.0074697963 0.021656522 0.06425808 -0.10832399 -507.4748 0 1771300 -507.4748 -507.4748 -0.0054171341 -0.0053491179 -0.00060853803 -0.010293746 -507.4748 0 1771400 -507.4748 -507.4748 -0.0041662498 -0.0051609587 -0.0037954514 -0.0035423393 -507.4748 0 1771500 -507.4748 -507.4748 -1.1512157e-05 -7.209308e-06 -1.5276811e-05 -1.2050352e-05 -507.4748 0 1771600 -507.4748 -507.4748 1.4353928e-09 1.6237691e-09 7.1433687e-12 2.6752659e-09 -507.4748 0 1771665 -507.4748 -507.4748 -1.6818545e-09 -4.2398962e-09 -1.3214904e-09 5.1582301e-10 -507.4748 0 Loop time of 2.05865 on 1 procs for 1299 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.470446398 -507.474798381 -507.474798381 Force two-norm initial, final = 0.909779 4.24797e-12 Force max component initial, final = 0.723019 3.34948e-12 Final line search alpha, max atom move = 1 3.34948e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 85.35 Neigh | 0.064149 | 0.064149 | 0.064149 | 0.0 | 3.12 Comm | 0.055183 | 0.055183 | 0.055183 | 0.0 | 2.68 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.85 Other | | 0.1644 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 94 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 : 1771665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771665 -507.60654 -507.60654 -187.65898 524.4631 71.617905 -1159.0579 -507.60654 0 1771700 -507.61227 -507.61227 -18.548306 -68.769677 -8.025388 21.150147 -507.61227 0 1771800 -507.61273 -507.61273 -5.0201637 2.0326248 -9.2274674 -7.8656486 -507.61273 0 1771900 -507.61273 -507.61273 -0.24695091 0.55382985 0.4432723 -1.7379549 -507.61273 0 1772000 -507.61273 -507.61273 -0.045447018 -0.12939173 0.011313267 -0.018262589 -507.61273 0 1772100 -507.61273 -507.61273 5.1200629e-06 5.0006349e-05 6.8420212e-05 -0.00010306637 -507.61273 0 1772167 -507.61273 -507.61273 2.3663367e-07 -2.877774e-06 -8.3737653e-07 4.4250515e-06 -507.61273 0 Loop time of 0.7225 on 1 procs for 502 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.606541967 -507.612732626 -507.612732626 Force two-norm initial, final = 1.05316 4.31551e-09 Force max component initial, final = 0.915816 3.49672e-09 Final line search alpha, max atom move = 1 3.49672e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57734 | 0.57734 | 0.57734 | 0.0 | 79.91 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 4.53 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 4.02 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.08 Other | | 0.08273 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772167 -507.75724 -507.75724 -299.96036 394.28512 62.66715 -1356.8334 -507.75724 0 1772200 -507.7644 -507.7644 -189.60418 -220.43193 -115.96402 -232.41658 -507.7644 0 1772300 -507.76495 -507.76495 -3.5767756 -4.2883377 -3.5062042 -2.9357847 -507.76495 0 1772400 -507.76496 -507.76496 -3.9164359 -4.1334413 -2.7714024 -4.8444641 -507.76496 0 1772500 -507.76496 -507.76496 -0.09360827 -0.19520277 -0.0034581933 -0.082163852 -507.76496 0 1772600 -507.76496 -507.76496 0.00097939339 0.0035493435 -0.0012290498 0.00061788646 -507.76496 0 1772700 -507.76496 -507.76496 9.1774466e-09 1.0565623e-08 8.3410642e-09 8.6256527e-09 -507.76496 0 1772800 -507.76496 -507.76496 -1.1396129e-08 -9.6610018e-09 8.7908752e-10 -2.5406472e-08 -507.76496 0 1772900 -507.76496 -507.76496 -9.3618745e-10 6.6723583e-10 -2.3735633e-09 -1.1022349e-09 -507.76496 0 1773000 -507.76496 -507.76496 -2.851302e-10 2.4086656e-09 -2.2980298e-09 -9.6602638e-10 -507.76496 0 1773020 -507.76496 -507.76496 2.3729476e-09 -2.9178961e-09 -2.4206607e-10 1.0278805e-08 -507.76496 0 Loop time of 1.87672 on 1 procs for 853 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 = -507.757244435 -507.764955086 -507.764955086 Force two-norm initial, final = 1.17 8.52048e-12 Force max component initial, final = 1.07167 8.11938e-12 Final line search alpha, max atom move = 1 8.11938e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5854 | 1.5854 | 1.5854 | 0.0 | 84.48 Neigh | 0.058076 | 0.058076 | 0.058076 | 0.0 | 3.09 Comm | 0.067749 | 0.067749 | 0.067749 | 0.0 | 3.61 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.1643 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773020 -507.91969 -507.91969 -324.54243 288.48446 80.964005 -1343.0758 -507.91969 0 1773100 -507.92625 -507.92625 57.310503 188.17908 58.57322 -74.820794 -507.92625 0 1773200 -507.92636 -507.92636 -3.6220006 -1.5606186 -7.3804223 -1.9249609 -507.92636 0 1773300 -507.92636 -507.92636 -4.6971892 -1.0361804 -8.0207959 -5.0345913 -507.92636 0 1773400 -507.92636 -507.92636 -0.51270461 -0.052280766 1.2614363 -2.7472694 -507.92636 0 1773500 -507.92636 -507.92636 0.0072659739 -0.024549548 0.0049507791 0.041396691 -507.92636 0 1773600 -507.92636 -507.92636 3.4028521e-06 0.00017146447 -8.7365503e-05 -7.3890406e-05 -507.92636 0 1773700 -507.92636 -507.92636 -1.193687e-06 -1.1485797e-06 -6.8182101e-07 -1.7506603e-06 -507.92636 0 1773702 -507.92636 -507.92636 -1.7883271e-09 3.7828781e-08 -3.8314551e-08 -4.8792112e-09 -507.92636 0 Loop time of 1.47861 on 1 procs for 682 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.919690988 -507.926363287 -507.926363287 Force two-norm initial, final = 1.1388 1.24489e-10 Force max component initial, final = 1.06036 3.97807e-11 Final line search alpha, max atom move = 1 3.97807e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 76.62 Neigh | 0.1371 | 0.1371 | 0.1371 | 0.0 | 9.27 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 2.62 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.05 Other | | 0.169 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773702 -508.08026 -508.08026 -282.34317 176.82635 147.09089 -1170.9467 -508.08026 0 1773800 -508.08452 -508.08452 24.456583 38.172608 37.047226 -1.8500856 -508.08452 0 1773900 -508.08464 -508.08464 11.818458 16.25154 16.808076 2.3957572 -508.08464 0 1774000 -508.08465 -508.08465 -1.1885386 0.20283791 1.4413092 -5.2097629 -508.08465 0 1774100 -508.08465 -508.08465 -0.029628163 0.37192753 0.11150536 -0.57231738 -508.08465 0 1774200 -508.08465 -508.08465 0.058042203 0.00074995389 0.093851108 0.079525548 -508.08465 0 1774300 -508.08465 -508.08465 0.048752122 0.018242887 0.046300632 0.081712847 -508.08465 0 1774400 -508.08465 -508.08465 0.0033240439 0.015264017 0.0074638288 -0.012755714 -508.08465 0 1774500 -508.08465 -508.08465 -4.2260844e-06 -6.0547558e-06 -1.2329032e-05 5.7055341e-06 -508.08465 0 1774600 -508.08465 -508.08465 8.0708685e-09 -4.6341503e-08 8.6570022e-08 -1.6015913e-08 -508.08465 0 1774700 -508.08465 -508.08465 3.0510254e-08 -2.5312436e-08 5.5862175e-08 6.0981025e-08 -508.08465 0 1774783 -508.08465 -508.08465 2.8144648e-09 3.161996e-09 2.5096662e-09 2.7717323e-09 -508.08465 0 Loop time of 2.52147 on 1 procs for 1081 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.08025998 -508.084646788 -508.084646788 Force two-norm initial, final = 0.98537 5.69747e-12 Force max component initial, final = 0.924158 2.49477e-12 Final line search alpha, max atom move = 1 2.49477e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8321 | 1.8321 | 1.8321 | 0.0 | 72.66 Neigh | 0.41327 | 0.41327 | 0.41327 | 0.0 | 16.39 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 4.31 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.06 Other | | 0.1658 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 372 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774783 -508.22478 -508.22478 -249.81145 -3.3682262 249.71231 -995.77842 -508.22478 0 1774800 -508.22719 -508.22719 5.4406924 -8.6564777 -41.291377 66.269932 -508.22719 0 1774900 -508.22748 -508.22748 -5.9488946 -4.8812372 -5.0758227 -7.8896238 -508.22748 0 1775000 -508.22748 -508.22748 -0.41805459 -1.6012978 1.7047976 -1.3576636 -508.22748 0 1775100 -508.22748 -508.22748 0.054369378 -0.41440468 -0.38093869 0.9584515 -508.22748 0 1775200 -508.22748 -508.22748 0.051502664 0.036756526 0.074037624 0.043713841 -508.22748 0 1775300 -508.22748 -508.22748 0.010540692 0.019591136 0.0012773601 0.010753581 -508.22748 0 1775400 -508.22748 -508.22748 8.2666041e-05 -0.0010402121 0.00024909129 0.0010391189 -508.22748 0 1775500 -508.22748 -508.22748 1.3851502e-06 6.6599609e-06 -3.8694035e-06 1.3648933e-06 -508.22748 0 1775600 -508.22748 -508.22748 -2.1755114e-07 -2.3056898e-07 -1.8792986e-07 -2.3415457e-07 -508.22748 0 1775644 -508.22748 -508.22748 -3.4890244e-08 -2.0631584e-08 -2.5241564e-08 -5.8797585e-08 -508.22748 0 Loop time of 1.54145 on 1 procs for 861 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224777573 -508.227482086 -508.227482086 Force two-norm initial, final = 0.841584 5.47415e-11 Force max component initial, final = 0.78574 4.6403e-11 Final line search alpha, max atom move = 1 4.6403e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 83.05 Neigh | 0.12925 | 0.12925 | 0.12925 | 0.0 | 8.38 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 1.82 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.06 Other | | 0.103 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775644 -508.34471 -508.34471 -278.48937 -279.80162 325.65755 -881.32405 -508.34471 0 1775700 -508.34656 -508.34656 -37.530152 -77.88817 -62.398932 27.696646 -508.34656 0 1775800 -508.34663 -508.34663 9.2399235 -4.5944801 -2.1483289 34.462579 -508.34663 0 1775900 -508.34664 -508.34664 4.565103 6.2246706 5.8343227 1.6363157 -508.34664 0 1776000 -508.34664 -508.34664 1.1631095 1.3766383 0.25336582 1.8593243 -508.34664 0 1776100 -508.34664 -508.34664 -0.014614232 -0.0028878453 0.11792734 -0.15888219 -508.34664 0 1776200 -508.34664 -508.34664 -0.0016309038 -0.0012429321 -0.0017906718 -0.0018591075 -508.34664 0 1776300 -508.34664 -508.34664 -0.00018565356 -0.00031873325 -0.00044482508 0.00020659766 -508.34664 0 1776400 -508.34664 -508.34664 -4.3728655e-08 -1.0858465e-06 -2.3928631e-05 2.4883292e-05 -508.34664 0 1776500 -508.34664 -508.34664 6.3819742e-09 6.0372344e-09 6.863464e-09 6.2452242e-09 -508.34664 0 1776522 -508.34664 -508.34664 9.1367957e-09 1.9107849e-08 1.4021516e-08 -5.7189784e-09 -508.34664 0 Loop time of 1.16902 on 1 procs for 878 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 = -508.344707962 -508.346638318 -508.346638318 Force two-norm initial, final = 0.795271 1.93557e-11 Force max component initial, final = 0.69532 1.50742e-11 Final line search alpha, max atom move = 1 1.50742e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87469 | 0.87469 | 0.87469 | 0.0 | 74.82 Neigh | 0.14605 | 0.14605 | 0.14605 | 0.0 | 12.49 Comm | 0.048281 | 0.048281 | 0.048281 | 0.0 | 4.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.09887 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 290 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776522 -508.43621 -508.43621 -293.05095 -515.71197 374.91183 -738.3527 -508.43621 0 1776600 -508.43756 -508.43756 -13.274156 -19.903052 -14.807013 -5.112403 -508.43756 0 1776700 -508.43758 -508.43758 -6.3881095 -6.8160005 -6.3294048 -6.0189232 -508.43758 0 1776800 -508.43758 -508.43758 1.6337931 1.6672424 1.7744504 1.4596865 -508.43758 0 1776900 -508.43758 -508.43758 -0.48297585 -0.74863013 -0.56208161 -0.1382158 -508.43758 0 1777000 -508.43758 -508.43758 -0.00045477349 -0.0022171001 0.00072837816 0.00012440152 -508.43758 0 1777100 -508.43758 -508.43758 -2.5221819e-07 -0.00010248322 -9.349331e-06 0.00011107589 -508.43758 0 1777200 -508.43758 -508.43758 -6.7431985e-09 -4.0619266e-07 8.4190576e-07 -4.5594269e-07 -508.43758 0 1777300 -508.43758 -508.43758 -6.1857684e-09 -1.3506925e-09 -2.1704898e-08 4.4982857e-09 -508.43758 0 1777400 -508.43758 -508.43758 -3.569678e-09 -4.9726097e-09 -4.9225667e-09 -8.1385774e-10 -508.43758 0 1777412 -508.43758 -508.43758 -1.1951099e-08 -1.1572848e-08 -1.2117823e-08 -1.2162626e-08 -508.43758 0 Loop time of 1.10471 on 1 procs for 890 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 = -508.436212512 -508.437584986 -508.437584986 Force two-norm initial, final = 0.783551 1.64914e-11 Force max component initial, final = 0.58243 9.5947e-12 Final line search alpha, max atom move = 1 9.5947e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93914 | 0.93914 | 0.93914 | 0.0 | 85.01 Neigh | 0.041195 | 0.041195 | 0.041195 | 0.0 | 3.73 Comm | 0.027765 | 0.027765 | 0.027765 | 0.0 | 2.51 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.08 Other | | 0.09548 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777412 -508.49619 -508.49619 -231.41158 -619.21968 421.54976 -496.56482 -508.49619 0 1777500 -508.4969 -508.4969 -4.4517525 -13.104673 -3.7997027 3.5491186 -508.4969 0 1777600 -508.4969 -508.4969 0.69914417 1.6001823 1.4856766 -0.98842641 -508.4969 0 1777700 -508.4969 -508.4969 -0.26957303 -1.745194 -0.047262556 0.98373749 -508.4969 0 1777800 -508.4969 -508.4969 -0.15529811 -0.094219471 -0.16873903 -0.20293583 -508.4969 0 1777900 -508.4969 -508.4969 -0.00081792404 0.0066943507 -0.0030946482 -0.0060534746 -508.4969 0 1778000 -508.4969 -508.4969 -9.8014207e-06 -3.1989828e-05 -3.7481556e-05 4.0067122e-05 -508.4969 0 1778100 -508.4969 -508.4969 -8.9363955e-07 -1.3316194e-06 -1.3652533e-06 1.5954075e-08 -508.4969 0 1778200 -508.4969 -508.4969 6.9152497e-10 4.5518202e-09 1.3588427e-10 -2.6131295e-09 -508.4969 0 1778279 -508.4969 -508.4969 -4.4157451e-09 -5.1504916e-09 -1.8697707e-09 -6.2269731e-09 -508.4969 0 Loop time of 0.976817 on 1 procs for 867 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 = -508.496191701 -508.496900163 -508.496900163 Force two-norm initial, final = 0.715495 7.38002e-12 Force max component initial, final = 0.488375 4.91125e-12 Final line search alpha, max atom move = 1 4.91125e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84716 | 0.84716 | 0.84716 | 0.0 | 86.73 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 1.45 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 2.57 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.08925 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22418 ave 22418 max 22418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22418 Ave neighs/atom = 193.259 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778279 -508.52226 -508.52226 -96.686818 -584.03452 475.4018 -181.42774 -508.52226 0 1778300 -508.52245 -508.52245 10.421997 2.5522364 21.558463 7.1552902 -508.52245 0 1778400 -508.52247 -508.52247 -4.0073255 -8.2264564 1.055173 -4.8506931 -508.52247 0 1778500 -508.52247 -508.52247 2.4573393 2.3532811 -0.61764723 5.6363841 -508.52247 0 1778600 -508.52247 -508.52247 0.687917 0.30598398 -1.2920975 3.0498645 -508.52247 0 1778700 -508.52247 -508.52247 0.010297489 -0.039347412 0.037585123 0.032654755 -508.52247 0 1778800 -508.52247 -508.52247 0.00051711127 0.0027770443 -0.002193079 0.0009673685 -508.52247 0 1778900 -508.52247 -508.52247 2.3277729e-05 1.764357e-06 5.1027836e-06 6.2966046e-05 -508.52247 0 1779000 -508.52247 -508.52247 -1.3806716e-07 4.186514e-07 3.9981497e-07 -1.2326679e-06 -508.52247 0 Loop time of 0.869171 on 1 procs for 721 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 = -508.522255488 -508.522468919 -508.522468919 Force two-norm initial, final = 0.612019 1.79852e-09 Force max component initial, final = 0.460564 9.72068e-10 Final line search alpha, max atom move = 1 9.72068e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71891 | 0.71891 | 0.71891 | 0.0 | 82.71 Neigh | 0.010565 | 0.010565 | 0.010565 | 0.0 | 1.22 Comm | 0.033268 | 0.033268 | 0.033268 | 0.0 | 3.83 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.1055 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779000 -508.51458 -508.51458 48.909622 -493.63307 531.11967 109.24227 -508.51458 0 1779100 -508.51474 -508.51474 5.0887633 3.8352985 10.663862 0.76712943 -508.51474 0 1779200 -508.51474 -508.51474 -0.98216365 1.4151663 -4.5305824 0.16892517 -508.51474 0 1779300 -508.51474 -508.51474 -0.59206722 -0.80771956 -0.17883595 -0.78964616 -508.51474 0 1779400 -508.51474 -508.51474 -0.0098943638 0.03134959 -0.23536382 0.17433114 -508.51474 0 1779500 -508.51474 -508.51474 0.00022658537 0.00071008877 -0.00081985555 0.00078952289 -508.51474 0 1779600 -508.51474 -508.51474 8.6866705e-06 -9.2933566e-07 1.0148564e-06 2.5974491e-05 -508.51474 0 1779700 -508.51474 -508.51474 9.0121093e-07 8.1436731e-07 8.9643736e-07 9.9282812e-07 -508.51474 0 1779800 -508.51474 -508.51474 -1.1531011e-09 -2.7030777e-09 -2.3568561e-09 1.6006306e-09 -508.51474 0 1779835 -508.51474 -508.51474 -1.976511e-09 -3.3138872e-10 -3.4954062e-09 -2.1027382e-09 -508.51474 0 Loop time of 0.957248 on 1 procs for 835 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 = -508.514582175 -508.514738097 -508.514738097 Force two-norm initial, final = 0.578927 3.56194e-12 Force max component initial, final = 0.418814 2.75566e-12 Final line search alpha, max atom move = 1 2.75566e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84712 | 0.84712 | 0.84712 | 0.0 | 88.50 Neigh | 0.0090053 | 0.0090053 | 0.0090053 | 0.0 | 0.94 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 2.53 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07591 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779835 -508.5318 -508.5318 -82.785924 -30.148701 -49.736396 -168.47267 -508.5318 0 1779900 -508.53187 -508.53187 4.1709728 4.9011572 3.909107 3.7026541 -508.53187 0 1780000 -508.53187 -508.53187 0.063376765 -0.11063866 0.072249756 0.2285192 -508.53187 0 1780100 -508.53187 -508.53187 -0.00027820908 0.00046833347 0.00071800425 -0.002020965 -508.53187 0 1780200 -508.53187 -508.53187 4.709434e-05 4.0849974e-05 7.790842e-05 2.2524626e-05 -508.53187 0 1780300 -508.53187 -508.53187 1.8942129e-08 2.3400111e-07 -3.2808532e-08 -1.4436619e-07 -508.53187 0 1780400 -508.53187 -508.53187 1.7480169e-08 7.6079811e-09 2.2184322e-08 2.2648204e-08 -508.53187 0 1780484 -508.53187 -508.53187 -7.4043612e-09 -2.2573868e-09 -9.5120743e-09 -1.0443622e-08 -508.53187 0 Loop time of 0.891406 on 1 procs for 649 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 = -508.531801779 -508.531873039 -508.531873039 Force two-norm initial, final = 0.144532 1.3218e-11 Force max component initial, final = 0.132853 8.23556e-12 Final line search alpha, max atom move = 1 8.23556e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76635 | 0.76635 | 0.76635 | 0.0 | 85.97 Neigh | 0.0086234 | 0.0086234 | 0.0086234 | 0.0 | 0.97 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.17 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.09631 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780484 -508.49369 -508.49369 135.75483 -429.14439 582.27815 254.13072 -508.49369 0 1780500 -508.49391 -508.49391 6.4502366 19.282623 -28.014468 28.082555 -508.49391 0 1780600 -508.49393 -508.49393 1.3973823 3.6977895 -1.2861342 1.7804915 -508.49393 0 1780700 -508.49393 -508.49393 1.8515502 2.410726 2.2429354 0.90098904 -508.49393 0 1780800 -508.49393 -508.49393 0.49121986 0.054589429 1.1497944 0.26927573 -508.49393 0 1780900 -508.49393 -508.49393 0.013218426 0.30684828 -0.13307887 -0.13411414 -508.49393 0 1781000 -508.49393 -508.49393 -0.00022833637 5.3978617e-05 -0.00036875726 -0.00037023046 -508.49393 0 1781100 -508.49393 -508.49393 -2.0113475e-05 -4.4899543e-05 1.0613508e-05 -2.605439e-05 -508.49393 0 1781200 -508.49393 -508.49393 9.8229682e-07 1.0498946e-06 1.3125079e-06 5.8448793e-07 -508.49393 0 1781300 -508.49393 -508.49393 -6.4588115e-08 -7.7135292e-08 -4.4438278e-08 -7.2190775e-08 -508.49393 0 1781323 -508.49393 -508.49393 1.2598679e-08 6.4835367e-08 1.9994111e-09 -2.9038742e-08 -508.49393 0 Loop time of 0.973542 on 1 procs for 839 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 = -508.493686766 -508.493926559 -508.493926559 Force two-norm initial, final = 0.606209 5.7355e-11 Force max component initial, final = 0.459146 5.11417e-11 Final line search alpha, max atom move = 1 5.11417e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8692 | 0.8692 | 0.8692 | 0.0 | 89.28 Neigh | 0.0062778 | 0.0062778 | 0.0062778 | 0.0 | 0.64 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 2.43 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.07336 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22422 Ave neighs/atom = 193.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781323 -508.42828 -508.42828 181.85497 -403.50771 615.01875 334.05388 -508.42828 0 1781400 -508.42859 -508.42859 -0.1133502 0.77975205 -0.17077995 -0.94902271 -508.42859 0 1781500 -508.42859 -508.42859 0.063014839 -0.18551725 -0.10691915 0.48148092 -508.42859 0 1781600 -508.42859 -508.42859 0.00099959668 0.00070508482 0.0014184573 0.00087524798 -508.42859 0 1781700 -508.42859 -508.42859 -1.0156412e-05 -3.5717597e-05 -2.0636957e-05 2.5885317e-05 -508.42859 0 1781800 -508.42859 -508.42859 -9.0527942e-09 2.3316805e-07 4.8323278e-07 -7.4355921e-07 -508.42859 0 1781900 -508.42859 -508.42859 -1.1166025e-08 -6.3689062e-09 -2.0355013e-08 -6.7741575e-09 -508.42859 0 1781990 -508.42859 -508.42859 -3.324488e-09 -7.1074755e-09 -7.1076652e-10 -2.1552221e-09 -508.42859 0 Loop time of 0.771239 on 1 procs for 667 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 = -508.428283372 -508.428589583 -508.428589583 Force two-norm initial, final = 0.639241 8.83383e-12 Force max component initial, final = 0.485 5.60688e-12 Final line search alpha, max atom move = 1 5.60688e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66681 | 0.66681 | 0.66681 | 0.0 | 86.46 Neigh | 0.0093968 | 0.0093968 | 0.0093968 | 0.0 | 1.22 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.52 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.07478 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 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 : 1781990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781990 -508.34224 -508.34224 225.03555 -344.11237 611.5197 407.69931 -508.34224 0 1782000 -508.34257 -508.34257 88.09303 144.13386 132.80485 -12.659622 -508.34257 0 1782100 -508.34265 -508.34265 -0.17733464 -4.3178589 -0.5802831 4.3661381 -508.34265 0 1782200 -508.34265 -508.34265 -0.76924463 -0.97742322 -0.6004931 -0.72981758 -508.34265 0 1782300 -508.34265 -508.34265 0.10986446 0.19135203 0.055989241 0.082252098 -508.34265 0 1782400 -508.34265 -508.34265 0.0001864991 0.00018260435 0.00033785035 3.9042608e-05 -508.34265 0 1782407 -508.34265 -508.34265 -0.0025517884 -0.00091735537 -0.0040925019 -0.0026455079 -508.34265 0 Loop time of 0.50206 on 1 procs for 417 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 = -508.34223675 -508.342652948 -508.342652948 Force two-norm initial, final = 0.643588 3.94587e-06 Force max component initial, final = 0.48229 3.2273e-06 Final line search alpha, max atom move = 1 3.2273e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42001 | 0.42001 | 0.42001 | 0.0 | 83.66 Neigh | 0.028981 | 0.028981 | 0.028981 | 0.0 | 5.77 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 2.79 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.09 Other | | 0.03854 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782407 -508.24837 -508.24837 332.42897 -143.42473 562.12322 578.58843 -508.24837 0 1782500 -508.24932 -508.24932 1.634652 7.6660032 -6.4230668 3.6610197 -508.24932 0 1782600 -508.24932 -508.24932 -0.50227373 0.24774333 -4.3477078 2.5931433 -508.24932 0 1782700 -508.24932 -508.24932 -0.51549911 -0.78562446 -1.1192089 0.358336 -508.24932 0 1782800 -508.24932 -508.24932 0.0011763463 0.0036706122 0.00019610509 -0.00033767842 -508.24932 0 1782877 -508.24932 -508.24932 0.0032129467 0.0028363235 0.0041611436 0.002641373 -508.24932 0 Loop time of 0.555411 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 = energy tolerance Energy initial, next-to-last, final = -508.24836748 -508.249320068 -508.249320068 Force two-norm initial, final = 0.6569 4.50863e-06 Force max component initial, final = 0.456379 3.28239e-06 Final line search alpha, max atom move = 1 3.28239e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4711 | 0.4711 | 0.4711 | 0.0 | 84.82 Neigh | 0.020634 | 0.020634 | 0.020634 | 0.0 | 3.72 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.84 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04727 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782877 -508.16534 -508.16534 414.15692 87.114168 460.17578 695.1808 -508.16534 0 1782900 -508.16678 -508.16678 -56.226791 -39.591843 -71.687633 -57.400898 -508.16678 0 1783000 -508.16694 -508.16694 -1.677989 -4.9759122 -1.6747617 1.6167069 -508.16694 0 1783100 -508.16694 -508.16694 -0.57500333 -3.1480316 -2.0624236 3.4854453 -508.16694 0 1783200 -508.16694 -508.16694 -0.77282645 -1.0974326 -0.9388072 -0.28223961 -508.16694 0 1783300 -508.16694 -508.16694 -0.019489936 -0.027318686 -0.065640324 0.034489202 -508.16694 0 1783400 -508.16694 -508.16694 0.0036446308 0.056052423 0.043423027 -0.088541558 -508.16694 0 1783500 -508.16694 -508.16694 0.032981236 -0.0032558807 0.040351325 0.061848263 -508.16694 0 1783573 -508.16694 -508.16694 0.024689712 0.023135453 0.020601185 0.030332498 -508.16694 0 Loop time of 1.45732 on 1 procs for 696 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 = -508.165337228 -508.166944822 -508.166944822 Force two-norm initial, final = 0.679738 3.44398e-05 Force max component initial, final = 0.548467 2.39332e-05 Final line search alpha, max atom move = 1 2.39332e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 86.89 Neigh | 0.021556 | 0.021556 | 0.021556 | 0.0 | 1.48 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 1.49 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.05 Other | | 0.1468 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783573 -508.10411 -508.10411 274.37342 12.120965 312.5577 498.44158 -508.10411 0 1783600 -508.10494 -508.10494 -4.4505173 -15.902435 -7.105371 9.6562539 -508.10494 0 1783700 -508.10502 -508.10502 5.2961985 5.0172262 4.3983853 6.472984 -508.10502 0 1783800 -508.10503 -508.10503 -3.6491907 -0.83267778 -4.7678419 -5.3470523 -508.10503 0 1783900 -508.10503 -508.10503 0.31742007 0.32190933 -0.060748401 0.69109928 -508.10503 0 1784000 -508.10503 -508.10503 0.00067080523 -0.015032888 0.012177959 0.0048673444 -508.10503 0 1784100 -508.10503 -508.10503 7.4626703e-05 0.00010013437 6.7810293e-05 5.593545e-05 -508.10503 0 1784194 -508.10503 -508.10503 -6.0055899e-07 1.7858121e-07 -2.2686543e-06 2.8839615e-07 -508.10503 0 Loop time of 0.703577 on 1 procs for 621 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 = -508.104112161 -508.105025717 -508.105025717 Force two-norm initial, final = 0.478933 2.01168e-09 Force max component initial, final = 0.393367 1.79069e-09 Final line search alpha, max atom move = 1 1.79069e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59257 | 0.59257 | 0.59257 | 0.0 | 84.22 Neigh | 0.029558 | 0.029558 | 0.029558 | 0.0 | 4.20 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 2.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.09 Other | | 0.06126 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784194 -508.0628 -508.0628 83.230693 -137.89976 160.84607 226.74577 -508.0628 0 1784200 -508.06294 -508.06294 33.262662 -26.311463 101.42767 24.671775 -508.06294 0 1784300 -508.06301 -508.06301 -11.131108 -12.582718 -15.054295 -5.7563121 -508.06301 0 1784400 -508.06302 -508.06302 0.40635966 -2.9274019 -0.39167007 4.5381509 -508.06302 0 1784500 -508.06302 -508.06302 -2.8908708 -3.8540192 -2.6823563 -2.1362369 -508.06302 0 1784600 -508.06302 -508.06302 -0.079723474 0.32235056 0.0094062106 -0.57092719 -508.06302 0 1784700 -508.06302 -508.06302 -0.21648503 -0.3401043 -0.11005339 -0.19929741 -508.06302 0 1784800 -508.06302 -508.06302 -0.031359887 -0.091947216 -0.053227968 0.051095525 -508.06302 0 1784828 -508.06302 -508.06302 -0.0087382229 -0.051125914 0.019651061 0.0052601836 -508.06302 0 Loop time of 0.983113 on 1 procs for 634 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 = -508.062800818 -508.063018176 -508.063018176 Force two-norm initial, final = 0.251111 8.37473e-05 Force max component initial, final = 0.178985 4.03626e-05 Final line search alpha, max atom move = 1 4.03626e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 82.74 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 4.12 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.08 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.108 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784828 -508.04023 -508.04023 -16.640612 -103.10434 36.6496 16.532903 -508.04023 0 1784900 -508.04025 -508.04025 -0.044815805 1.5097335 -0.56290751 -1.0812734 -508.04025 0 1785000 -508.04025 -508.04025 -0.0081509738 -0.15840476 -0.041065495 0.17501734 -508.04025 0 1785100 -508.04025 -508.04025 0.11662721 0.12664987 0.11863859 0.10459318 -508.04025 0 1785200 -508.04025 -508.04025 0.0016048056 -0.0043620605 -0.0026833915 0.011859869 -508.04025 0 1785300 -508.04025 -508.04025 8.0442014e-06 -0.00072922806 0.00065371912 9.9641541e-05 -508.04025 0 1785400 -508.04025 -508.04025 -2.519479e-08 2.9589629e-07 -1.4624122e-07 -2.2523944e-07 -508.04025 0 1785492 -508.04025 -508.04025 -1.1287463e-09 2.0386908e-09 2.1198936e-09 -7.5448233e-09 -508.04025 0 Loop time of 0.699493 on 1 procs for 664 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.040231963 -508.040246178 -508.040246178 Force two-norm initial, final = 0.0883923 1.06861e-11 Force max component initial, final = 0.0813932 5.95596e-12 Final line search alpha, max atom move = 1 5.95596e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61741 | 0.61741 | 0.61741 | 0.0 | 88.27 Neigh | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.24 Comm | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.72 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.0605 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785492 -508.03748 -508.03748 -91.620565 -40.111696 -82.987858 -151.76214 -508.03748 0 1785500 -508.03759 -508.03759 40.884598 -13.658996 67.652686 68.660104 -508.03759 0 1785600 -508.03764 -508.03764 0.41579532 1.3789498 -0.51552073 0.38395693 -508.03764 0 1785700 -508.03764 -508.03764 0.0051675857 0.021182549 -0.023851687 0.018171895 -508.03764 0 1785800 -508.03764 -508.03764 0.0047355137 -0.0045815281 0.010814015 0.0079740537 -508.03764 0 1785900 -508.03764 -508.03764 -3.1008556e-05 3.6906523e-05 -4.5240503e-05 -8.4691688e-05 -508.03764 0 1786000 -508.03764 -508.03764 4.9390633e-09 -1.7471728e-08 1.6089201e-08 1.6199717e-08 -508.03764 0 1786100 -508.03764 -508.03764 5.1804668e-09 5.3527793e-09 -2.9575304e-09 1.3146151e-08 -508.03764 0 1786101 -508.03764 -508.03764 -7.2502667e-09 -8.7463061e-09 -1.1955199e-08 -1.0492951e-09 -508.03764 0 Loop time of 0.776285 on 1 procs for 609 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 = -508.037475582 -508.037640924 -508.037640924 Force two-norm initial, final = 0.149425 1.1925e-11 Force max component initial, final = 0.119804 9.43683e-12 Final line search alpha, max atom move = 1 9.43683e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 87.68 Neigh | 0.0095317 | 0.0095317 | 0.0095317 | 0.0 | 1.23 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 2.20 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.06829 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786101 -508.05672 -508.05672 -215.38081 -109.23512 -223.53059 -313.37672 -508.05672 0 1786200 -508.05741 -508.05741 17.049447 14.655763 19.463731 17.028846 -508.05741 0 1786300 -508.05742 -508.05742 -0.37596698 -1.7259202 -2.2115905 2.8096098 -508.05742 0 1786400 -508.05742 -508.05742 -2.0484281 -2.176166 -3.2994833 -0.6696349 -508.05742 0 1786500 -508.05742 -508.05742 -0.13996852 -0.1997024 -0.12409614 -0.096107029 -508.05742 0 1786600 -508.05742 -508.05742 0.032188088 0.070245729 0.088098078 -0.061779542 -508.05742 0 1786700 -508.05742 -508.05742 -1.0475426e-05 0.00045629711 0.00010837939 -0.00059610278 -508.05742 0 1786800 -508.05742 -508.05742 -3.2946265e-06 -1.0352147e-06 -4.2715012e-06 -4.5771635e-06 -508.05742 0 1786884 -508.05742 -508.05742 -1.0411321e-08 -2.0242751e-10 -1.2763807e-09 -2.9755154e-08 -508.05742 0 Loop time of 1.36721 on 1 procs for 783 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 = -508.056722844 -508.057422263 -508.057422263 Force two-norm initial, final = 0.332762 4.88381e-11 Force max component initial, final = 0.247363 2.34855e-11 Final line search alpha, max atom move = 1 2.34855e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 83.97 Neigh | 0.088636 | 0.088636 | 0.088636 | 0.0 | 6.48 Comm | 0.030167 | 0.030167 | 0.030167 | 0.0 | 2.21 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.07 Other | | 0.09931 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786884 -508.09951 -508.09951 -278.61685 -89.770893 -363.24654 -382.83311 -508.09951 0 1786900 -508.10046 -508.10046 17.454971 22.987578 20.73636 8.6409762 -508.10046 0 1787000 -508.10064 -508.10064 3.0726563 4.7646034 1.5463256 2.9070398 -508.10064 0 1787100 -508.10064 -508.10064 -1.1781624 -3.1988288 -1.6565584 1.3209002 -508.10064 0 1787200 -508.10064 -508.10064 -0.57777076 -3.491191 -0.14288184 1.9007605 -508.10064 0 1787300 -508.10064 -508.10064 -0.033700993 -0.028127657 -0.035706938 -0.037268384 -508.10064 0 1787400 -508.10064 -508.10064 0.0012848098 0.00062512012 0.00061931638 0.0026099929 -508.10064 0 1787500 -508.10064 -508.10064 -7.1801415e-07 9.3891304e-07 4.3947287e-06 -7.4876842e-06 -508.10064 0 1787600 -508.10064 -508.10064 3.8536434e-08 3.2826151e-08 3.0187596e-08 5.2595554e-08 -508.10064 0 1787653 -508.10064 -508.10064 -9.2940697e-09 -4.5750731e-08 3.6657844e-08 -1.8789321e-08 -508.10064 0 Loop time of 1.5218 on 1 procs for 769 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 = -508.099511002 -508.100639044 -508.100639044 Force two-norm initial, final = 0.444205 6.83437e-11 Force max component initial, final = 0.302124 3.60967e-11 Final line search alpha, max atom move = 1 3.60967e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 86.36 Neigh | 0.031353 | 0.031353 | 0.031353 | 0.0 | 2.06 Comm | 0.056231 | 0.056231 | 0.056231 | 0.0 | 3.70 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.06 Other | | 0.119 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787653 -508.15751 -508.15751 -118.0737 246.52883 -467.47676 -133.27317 -508.15751 0 1787700 -508.15793 -508.15793 1.3392157 10.138681 -4.7601199 -1.3609139 -508.15793 0 1787800 -508.15794 -508.15794 -0.44225598 -0.38056913 -0.39456461 -0.5516342 -508.15794 0 1787900 -508.15794 -508.15794 0.26279646 0.44781889 0.51438123 -0.17381074 -508.15794 0 1788000 -508.15794 -508.15794 0.021035852 -0.008467284 0.027711646 0.043863193 -508.15794 0 1788100 -508.15794 -508.15794 2.9105166e-05 0.0005766245 -0.00041845785 -7.0851153e-05 -508.15794 0 1788200 -508.15794 -508.15794 1.8832408e-07 -2.5196257e-06 5.9535371e-06 -2.8689392e-06 -508.15794 0 1788300 -508.15794 -508.15794 -3.0994745e-09 6.0661372e-10 -3.417756e-09 -6.4872814e-09 -508.15794 0 1788384 -508.15794 -508.15794 -2.5392377e-09 -8.5828503e-09 5.1977096e-09 -4.2325723e-09 -508.15794 0 Loop time of 1.00803 on 1 procs for 731 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 = -508.157509577 -508.157940404 -508.157940404 Force two-norm initial, final = 0.439602 8.95514e-12 Force max component initial, final = 0.368826 6.76993e-12 Final line search alpha, max atom move = 1 6.76993e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89418 | 0.89418 | 0.89418 | 0.0 | 88.71 Neigh | 0.010871 | 0.010871 | 0.010871 | 0.0 | 1.08 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 2.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.08005 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22386 ave 22386 max 22386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22386 Ave neighs/atom = 192.983 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 : 1788384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788384 -508.21278 -508.21278 57.626565 542.28165 -526.62643 157.22448 -508.21278 0 1788400 -508.21295 -508.21295 -4.641424 -3.5865666 0.24675128 -10.584457 -508.21295 0 1788500 -508.21297 -508.21297 0.72346636 1.5541608 5.2476348 -4.6313964 -508.21297 0 1788600 -508.21297 -508.21297 -1.262031 0.43050599 -0.82340258 -3.3931965 -508.21297 0 1788700 -508.21297 -508.21297 -1.8291322 -1.7372362 -1.9949327 -1.7552278 -508.21297 0 1788800 -508.21297 -508.21297 0.32336139 0.60982885 0.13785609 0.22239924 -508.21297 0 1788900 -508.21297 -508.21297 0.0035132143 0.0033609377 0.0040659141 0.0031127909 -508.21297 0 1789000 -508.21297 -508.21297 0.00031205015 0.00032973507 0.00028355685 0.00032285852 -508.21297 0 1789100 -508.21297 -508.21297 4.2282372e-08 -2.6941274e-05 -1.4085734e-05 4.1153855e-05 -508.21297 0 1789143 -508.21297 -508.21297 1.7340062e-06 1.6940276e-06 1.5620833e-06 1.9459077e-06 -508.21297 0 Loop time of 0.87727 on 1 procs for 759 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 = -508.212775709 -508.212967683 -508.212967683 Force two-norm initial, final = 0.610102 2.38639e-09 Force max component initial, final = 0.4278 1.53507e-09 Final line search alpha, max atom move = 1 1.53507e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75303 | 0.75303 | 0.75303 | 0.0 | 85.84 Neigh | 0.0047052 | 0.0047052 | 0.0047052 | 0.0 | 0.54 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 5.51 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.0702 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22394 ave 22394 max 22394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22394 Ave neighs/atom = 193.052 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789143 -508.25473 -508.25473 111.26441 634.67517 -551.28221 250.40026 -508.25473 0 1789200 -508.25496 -508.25496 5.2008685 -8.6854364 11.301894 12.986148 -508.25496 0 1789300 -508.25498 -508.25498 0.15779258 0.16779522 2.1277198 -1.8221373 -508.25498 0 1789400 -508.25498 -508.25498 -0.67933073 -0.78117075 -1.060699 -0.19612239 -508.25498 0 1789500 -508.25498 -508.25498 -0.1078237 -0.13779129 -0.1366811 -0.048998712 -508.25498 0 1789600 -508.25498 -508.25498 0.0011178099 0.0011121034 0.0012900931 0.00095123308 -508.25498 0 1789700 -508.25498 -508.25498 -1.5166697e-05 -1.003046e-05 -0.00012888163 9.3412e-05 -508.25498 0 1789800 -508.25498 -508.25498 5.9429147e-09 -4.9288776e-07 5.219082e-07 -1.1191698e-08 -508.25498 0 1789900 -508.25498 -508.25498 -2.0280108e-09 -2.751162e-09 -3.9857492e-09 6.528788e-10 -508.25498 0 1789920 -508.25498 -508.25498 -1.2169868e-09 -7.2459108e-10 -9.8185267e-10 -1.9445168e-09 -508.25498 0 Loop time of 1.09472 on 1 procs for 777 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 = -508.254727401 -508.254980187 -508.254980187 Force two-norm initial, final = 0.692449 2.53046e-12 Force max component initial, final = 0.500711 1.53405e-12 Final line search alpha, max atom move = 1 1.53405e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90263 | 0.90263 | 0.90263 | 0.0 | 82.45 Neigh | 0.051655 | 0.051655 | 0.051655 | 0.0 | 4.72 Comm | 0.062649 | 0.062649 | 0.062649 | 0.0 | 5.72 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.08 Other | | 0.07672 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789920 -508.27851 -508.27851 80.257158 619.31278 -556.47969 177.93838 -508.27851 0 1790000 -508.27872 -508.27872 1.746571 2.2764556 -3.8895769 6.8528343 -508.27872 0 1790100 -508.27872 -508.27872 -1.6724458 -3.8577744 0.34924043 -1.5088034 -508.27872 0 1790200 -508.27872 -508.27872 6.8922276e-05 -1.036132 2.0199292 -0.98359046 -508.27872 0 1790300 -508.27872 -508.27872 -0.0078848192 -0.087789933 -0.057787714 0.12192319 -508.27872 0 1790400 -508.27872 -508.27872 -0.00026440338 0.0055954598 -0.0011017884 -0.0052868816 -508.27872 0 1790500 -508.27872 -508.27872 0.00040715525 -0.0005532554 -0.00029223735 0.0020669585 -508.27872 0 1790600 -508.27872 -508.27872 -0.00010101005 -0.00015925683 5.9575074e-05 -0.00020334841 -508.27872 0 1790700 -508.27872 -508.27872 -4.3476707e-08 -1.044953e-07 -2.7649622e-08 1.7148016e-09 -508.27872 0 1790786 -508.27872 -508.27872 4.3622755e-09 -1.5198248e-08 1.1115474e-09 2.7173528e-08 -508.27872 0 Loop time of 1.12363 on 1 procs for 866 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 = -508.278511871 -508.278720584 -508.278720584 Force two-norm initial, final = 0.672035 2.55371e-11 Force max component initial, final = 0.488638 2.14396e-11 Final line search alpha, max atom move = 1 2.14396e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97723 | 0.97723 | 0.97723 | 0.0 | 86.97 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 2.31 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 2.25 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.08 Other | | 0.09403 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790786 -508.2813 -508.2813 4.9003935 561.11114 -557.555 11.145038 -508.2813 0 1790800 -508.28144 -508.28144 -71.370353 -62.498042 -66.938005 -84.675012 -508.28144 0 1790900 -508.28146 -508.28146 -9.1899098 -10.218578 -7.1769105 -10.174241 -508.28146 0 1791000 -508.28146 -508.28146 0.80637937 0.71434976 0.86970485 0.83508348 -508.28146 0 1791100 -508.28146 -508.28146 0.12993973 0.25372183 -0.2034319 0.33952928 -508.28146 0 1791200 -508.28146 -508.28146 0.0033772773 0.0023167282 0.0074945297 0.00032057398 -508.28146 0 1791300 -508.28146 -508.28146 -4.7693189e-05 -0.00014241871 9.3963265e-06 -1.0057188e-05 -508.28146 0 1791400 -508.28146 -508.28146 1.4230303e-07 1.1057134e-07 1.200017e-07 1.9633607e-07 -508.28146 0 1791500 -508.28146 -508.28146 -2.9326546e-09 -1.3861661e-08 -6.8008142e-09 1.1864511e-08 -508.28146 0 1791502 -508.28146 -508.28146 2.4590321e-09 1.7716813e-09 5.2914856e-09 3.1392923e-10 -508.28146 0 Loop time of 0.78246 on 1 procs for 716 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 = -508.281297339 -508.281458393 -508.281458393 Force two-norm initial, final = 0.624339 5.34784e-12 Force max component initial, final = 0.442748 4.17649e-12 Final line search alpha, max atom move = 1 4.17649e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6901 | 0.6901 | 0.6901 | 0.0 | 88.20 Neigh | 0.0061767 | 0.0061767 | 0.0061767 | 0.0 | 0.79 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.64 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.06464 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791502 -508.26101 -508.26101 -49.887774 504.81634 -557.43128 -97.048382 -508.26101 0 1791600 -508.26115 -508.26115 4.8530633 7.8502796 4.1689148 2.5399955 -508.26115 0 1791700 -508.26115 -508.26115 2.2872553 3.1150693 0.32090511 3.4257914 -508.26115 0 1791800 -508.26115 -508.26115 0.34081381 1.1963992 -2.0496513 1.8756935 -508.26115 0 1791900 -508.26115 -508.26115 0.00052212606 0.0050732585 -0.0019454167 -0.0015614636 -508.26115 0 1792000 -508.26115 -508.26115 3.5736431e-05 -0.00015961158 0.00037978068 -0.00011295981 -508.26115 0 1792100 -508.26115 -508.26115 1.7699493e-06 8.9290249e-06 -4.3938995e-08 -3.5752381e-06 -508.26115 0 1792200 -508.26115 -508.26115 1.1179131e-08 4.7357157e-08 -1.4944701e-09 -1.2325296e-08 -508.26115 0 1792279 -508.26115 -508.26115 3.3237747e-09 -2.5006942e-10 8.9111759e-09 1.3102175e-09 -508.26115 0 Loop time of 1.23806 on 1 procs for 777 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 = -508.261005454 -508.261153753 -508.261153753 Force two-norm initial, final = 0.598846 7.90329e-12 Force max component initial, final = 0.439846 7.0331e-12 Final line search alpha, max atom move = 1 7.0331e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 84.60 Neigh | 0.059726 | 0.059726 | 0.059726 | 0.0 | 4.82 Comm | 0.030446 | 0.030446 | 0.030446 | 0.0 | 2.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.09955 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792279 -508.21564 -508.21564 -53.260498 432.81341 -550.51805 -42.076854 -508.21564 0 1792300 -508.21588 -508.21588 0.49959798 -2.1219379 1.9714366 1.6492952 -508.21588 0 1792400 -508.21588 -508.21588 1.4038894 1.7405113 0.4431234 2.0280335 -508.21588 0 1792500 -508.21588 -508.21588 0.11825528 0.52915689 0.47321475 -0.64760579 -508.21588 0 1792600 -508.21588 -508.21588 -0.48659278 -0.88534319 -0.85403243 0.27959729 -508.21588 0 1792700 -508.21588 -508.21588 -0.0024696391 0.0083551125 0.016455153 -0.032219183 -508.21588 0 1792800 -508.21588 -508.21588 1.0558381e-05 1.0507618e-05 1.1233313e-05 9.9342122e-06 -508.21588 0 1792900 -508.21588 -508.21588 4.3050207e-09 -1.0864654e-07 9.0810781e-09 1.1248052e-07 -508.21588 0 1793000 -508.21588 -508.21588 -1.3260527e-08 -1.1982679e-08 -1.2706723e-08 -1.509218e-08 -508.21588 0 1793035 -508.21588 -508.21588 -4.6900812e-10 -2.8091133e-09 -5.0515229e-10 1.9072412e-09 -508.21588 0 Loop time of 1.17664 on 1 procs for 756 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.215641085 -508.215876282 -508.215876282 Force two-norm initial, final = 0.557395 4.06617e-12 Force max component initial, final = 0.434375 2.21589e-12 Final line search alpha, max atom move = 1 2.21589e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 85.30 Neigh | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.20 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 2.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1345 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793035 -508.14395 -508.14395 -44.038413 284.10114 -534.02755 117.81117 -508.14395 0 1793100 -508.14442 -508.14442 -1.2402317 -5.9693505 3.6897646 -1.4411092 -508.14442 0 1793200 -508.14443 -508.14443 -1.7375441 -0.77336701 -2.6386541 -1.8006111 -508.14443 0 1793300 -508.14443 -508.14443 0.70010211 -0.23869251 1.1160446 1.2229543 -508.14443 0 1793400 -508.14443 -508.14443 0.079358311 0.082203475 0.065718859 0.090152598 -508.14443 0 1793500 -508.14443 -508.14443 9.3232614e-05 -0.00035043295 0.00056929975 6.0831042e-05 -508.14443 0 1793600 -508.14443 -508.14443 9.9779574e-07 1.4092462e-06 1.310469e-06 2.7367206e-07 -508.14443 0 1793700 -508.14443 -508.14443 7.6910221e-09 4.7694439e-09 9.329707e-09 8.9739154e-09 -508.14443 0 1793705 -508.14443 -508.14443 -1.2174471e-08 -1.8521643e-08 -1.0163541e-08 -7.8382299e-09 -508.14443 0 Loop time of 0.818405 on 1 procs for 670 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.143948401 -508.144426015 -508.144426015 Force two-norm initial, final = 0.498055 1.89491e-11 Force max component initial, final = 0.421354 1.46114e-11 Final line search alpha, max atom move = 1 1.46114e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72441 | 0.72441 | 0.72441 | 0.0 | 88.51 Neigh | 0.011036 | 0.011036 | 0.011036 | 0.0 | 1.35 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 2.46 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.06194 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793705 -508.04583 -508.04583 -39.091474 70.524686 -500.73516 312.93605 -508.04583 0 1793800 -508.0467 -508.0467 -1.2220414 0.066929791 9.4153775 -13.148431 -508.0467 0 1793900 -508.0467 -508.0467 1.1906573 2.6395286 2.9956337 -2.0631903 -508.0467 0 1794000 -508.0467 -508.0467 1.1696045 0.89427185 2.3828867 0.23165493 -508.0467 0 1794100 -508.0467 -508.0467 0.26430123 1.3866845 0.16903478 -0.76281554 -508.0467 0 1794135 -508.0467 -508.0467 -0.0011420216 0.0079463358 0.0082685577 -0.019640958 -508.0467 0 Loop time of 0.446665 on 1 procs for 430 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 = -508.045829425 -508.046703902 -508.046703902 Force two-norm initial, final = 0.49123 2.25202e-05 Force max component initial, final = 0.395086 1.54948e-05 Final line search alpha, max atom move = 1 1.54948e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38162 | 0.38162 | 0.38162 | 0.0 | 85.44 Neigh | 0.015568 | 0.015568 | 0.015568 | 0.0 | 3.49 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03596 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794135 -507.92326 -507.92326 1.3124747 -126.70772 -429.30341 559.94855 -507.92326 0 1794200 -507.92497 -507.92497 20.820977 -44.960796 72.204762 35.218964 -507.92497 0 1794300 -507.92499 -507.92499 -4.6633772 -1.3519732 -7.4004256 -5.2377329 -507.92499 0 1794400 -507.92499 -507.92499 0.36358508 1.7737798 -2.0285379 1.3455134 -507.92499 0 1794500 -507.92499 -507.92499 0.010357918 -0.16825698 0.049647416 0.14968332 -507.92499 0 1794600 -507.92499 -507.92499 -0.012906426 -0.0030147974 -0.023057771 -0.01264671 -507.92499 0 1794700 -507.92499 -507.92499 8.2405438e-06 5.3180772e-05 -3.0737541e-05 2.2784008e-06 -507.92499 0 1794800 -507.92499 -507.92499 -5.379148e-07 1.0988173e-06 -5.3216301e-07 -2.1803987e-06 -507.92499 0 1794900 -507.92499 -507.92499 -5.736553e-09 -6.2706374e-09 -4.7926669e-09 -6.1463546e-09 -507.92499 0 1794913 -507.92499 -507.92499 -2.0297951e-08 -4.1796895e-08 1.6571192e-08 -3.5668152e-08 -507.92499 0 Loop time of 1.13154 on 1 procs for 778 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 = -507.923261542 -507.924993355 -507.924993355 Force two-norm initial, final = 0.597817 4.57118e-11 Force max component initial, final = 0.441814 3.29826e-11 Final line search alpha, max atom move = 1 3.29826e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 88.62 Neigh | 0.026186 | 0.026186 | 0.026186 | 0.0 | 2.31 Comm | 0.031128 | 0.031128 | 0.031128 | 0.0 | 2.75 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.07 Other | | 0.07053 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794913 -507.78382 -507.78382 137.52759 -197.55801 -300.1714 910.31219 -507.78382 0 1795000 -507.78783 -507.78783 112.47535 144.82054 89.354549 103.25098 -507.78783 0 1795100 -507.78787 -507.78787 -0.81796464 -6.8437725 4.5980374 -0.20815881 -507.78787 0 1795200 -507.78787 -507.78787 -0.13638341 -0.0099479682 -0.21323349 -0.18596879 -507.78787 0 1795300 -507.78787 -507.78787 0.00045043223 0.0015433982 0.0073801288 -0.0075722304 -507.78787 0 1795400 -507.78787 -507.78787 9.8709539e-06 3.5620843e-07 1.8312618e-05 1.0944036e-05 -507.78787 0 1795500 -507.78787 -507.78787 1.4695109e-07 2.260016e-07 3.2260579e-07 -1.0775412e-07 -507.78787 0 1795600 -507.78787 -507.78787 2.7608458e-09 3.1215011e-09 -2.7138049e-09 7.8748411e-09 -507.78787 0 1795614 -507.78787 -507.78787 4.9238731e-10 8.3071601e-11 -2.1125921e-09 3.5066825e-09 -507.78787 0 Loop time of 1.43286 on 1 procs for 701 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 = -507.783821453 -507.78787269 -507.78787269 Force two-norm initial, final = 0.819327 4.40412e-12 Force max component initial, final = 0.718313 2.76663e-12 Final line search alpha, max atom move = 1 2.76663e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 84.07 Neigh | 0.072597 | 0.072597 | 0.072597 | 0.0 | 5.07 Comm | 0.02805 | 0.02805 | 0.02805 | 0.0 | 1.96 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1266 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795614 -507.64364 -507.64364 272.20634 -234.0957 -174.47703 1225.1918 -507.64364 0 1795700 -507.65097 -507.65097 71.075327 84.880903 92.074558 36.270521 -507.65097 0 1795800 -507.65101 -507.65101 2.3276866 3.1151946 4.1869403 -0.31907506 -507.65101 0 1795900 -507.65101 -507.65101 -0.058651089 1.3935145 0.4683975 -2.0378653 -507.65101 0 1796000 -507.65101 -507.65101 -2.2048752 0.56788932 -0.060410134 -7.1221047 -507.65101 0 1796100 -507.65101 -507.65101 0.088697583 0.37802323 -0.017371952 -0.094558527 -507.65101 0 1796200 -507.65101 -507.65101 0.14664256 0.28300416 0.10743764 0.049485886 -507.65101 0 1796300 -507.65101 -507.65101 0.13688488 0.16617302 0.088613205 0.15586841 -507.65101 0 1796400 -507.65101 -507.65101 0.0034330906 0.0015171452 0.0037828024 0.004999324 -507.65101 0 1796500 -507.65101 -507.65101 4.044484e-05 4.3008984e-05 4.2918587e-05 3.540695e-05 -507.65101 0 1796600 -507.65101 -507.65101 -2.0573715e-09 1.0900784e-07 -8.1410616e-08 -3.3769336e-08 -507.65101 0 1796700 -507.65101 -507.65101 1.7963023e-09 8.9130921e-10 -6.1248314e-10 5.1100808e-09 -507.65101 0 1796710 -507.65101 -507.65101 6.1373888e-09 1.3002474e-08 1.4369608e-08 -8.9599155e-09 -507.65101 0 Loop time of 1.72443 on 1 procs for 1096 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 = -507.643642647 -507.651009905 -507.651009905 Force two-norm initial, final = 1.05481 1.73127e-11 Force max component initial, final = 0.967015 1.13463e-11 Final line search alpha, max atom move = 1 1.13463e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5358 | 1.5358 | 1.5358 | 0.0 | 89.06 Neigh | 0.035619 | 0.035619 | 0.035619 | 0.0 | 2.07 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 2.17 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.08 Other | | 0.114 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 71 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 : 1796710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796710 -507.5167 -507.5167 216.53205 -385.9719 -152.73908 1188.3071 -507.5167 0 1796800 -507.52391 -507.52391 2.513252 1.5077602 5.4797294 0.55226636 -507.52391 0 1796900 -507.52392 -507.52392 -0.10075275 -0.11690958 0.37009708 -0.55544577 -507.52392 0 1797000 -507.52392 -507.52392 -0.97693574 -0.48483044 -1.4300628 -1.015914 -507.52392 0 1797100 -507.52392 -507.52392 0.067067948 0.089739187 0.097172405 0.014292252 -507.52392 0 1797200 -507.52392 -507.52392 6.4336418e-05 -0.00054088509 0.0006410738 9.2820545e-05 -507.52392 0 1797300 -507.52392 -507.52392 2.4888791e-08 -5.1473509e-08 -9.0102004e-09 1.3515008e-07 -507.52392 0 1797400 -507.52392 -507.52392 -1.0733815e-08 -6.0797178e-08 2.1877866e-08 6.7178681e-09 -507.52392 0 1797446 -507.52392 -507.52392 9.6704678e-10 6.6097954e-11 -2.5775292e-09 5.4125716e-09 -507.52392 0 Loop time of 1.72409 on 1 procs for 736 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 = -507.516700907 -507.523919062 -507.523919062 Force two-norm initial, final = 1.0538 5.14865e-12 Force max component initial, final = 0.938321 4.27362e-12 Final line search alpha, max atom move = 1 4.27362e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 88.71 Neigh | 0.047428 | 0.047428 | 0.047428 | 0.0 | 2.75 Comm | 0.035077 | 0.035077 | 0.035077 | 0.0 | 2.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1111 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797446 -507.40152 -507.40152 106.48126 -528.60664 -144.06357 992.11399 -507.40152 0 1797500 -507.40679 -507.40679 -42.282827 -73.726288 -26.839345 -26.282848 -507.40679 0 1797600 -507.407 -507.407 0.39217686 -0.027660005 0.18817262 1.016018 -507.407 0 1797700 -507.407 -507.407 1.1805697 3.008504 0.74628021 -0.2130751 -507.407 0 1797800 -507.407 -507.407 0.22795006 0.062705091 0.081927137 0.53921794 -507.407 0 1797900 -507.407 -507.407 0.011281889 0.15301354 -0.024298513 -0.094869362 -507.407 0 1798000 -507.407 -507.407 0.0077388906 0.01082803 0.0041825281 0.008206114 -507.407 0 1798100 -507.407 -507.407 0.0069356641 0.012481094 0.0038014372 0.0045244614 -507.407 0 1798200 -507.407 -507.407 -6.2609472e-06 -5.0239474e-06 -7.5645787e-06 -6.1943154e-06 -507.407 0 1798300 -507.407 -507.407 -6.3905072e-08 -1.0731268e-07 -3.8004651e-08 -4.6397883e-08 -507.407 0 1798357 -507.407 -507.407 9.6230868e-09 1.2789015e-08 9.1546576e-09 6.9255876e-09 -507.407 0 Loop time of 1.71537 on 1 procs for 911 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 = -507.401522023 -507.407002544 -507.407002544 Force two-norm initial, final = 0.947251 1.61735e-11 Force max component initial, final = 0.78375 1.01087e-11 Final line search alpha, max atom move = 1 1.01087e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 86.28 Neigh | 0.090163 | 0.090163 | 0.090163 | 0.0 | 5.26 Comm | 0.032335 | 0.032335 | 0.032335 | 0.0 | 1.88 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.06 Other | | 0.1116 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22302 ave 22302 max 22302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22302 Ave neighs/atom = 192.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798357 -507.29696 -507.29696 16.576927 -619.01892 -124.14008 792.88978 -507.29696 0 1798400 -507.30074 -507.30074 37.492074 30.741235 53.519429 28.215559 -507.30074 0 1798500 -507.30087 -507.30087 -4.2344438 -6.4168175 -1.7415623 -4.5449516 -507.30087 0 1798600 -507.30087 -507.30087 0.6010961 0.44208208 0.21581763 1.1453886 -507.30087 0 1798700 -507.30087 -507.30087 0.0039816842 -0.027100813 -0.014298709 0.053344575 -507.30087 0 1798800 -507.30087 -507.30087 1.5018969e-05 -0.00034249495 0.00037347323 1.4078628e-05 -507.30087 0 1798900 -507.30087 -507.30087 1.4751128e-09 -3.0522804e-08 1.9848167e-08 1.5099976e-08 -507.30087 0 1798958 -507.30087 -507.30087 -2.7365562e-08 -7.8765807e-09 -4.5633897e-08 -2.8586207e-08 -507.30087 0 Loop time of 0.848426 on 1 procs for 601 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 = -507.296955531 -507.300873901 -507.300873901 Force two-norm initial, final = 0.843787 4.49415e-11 Force max component initial, final = 0.626602 3.60693e-11 Final line search alpha, max atom move = 1 3.60693e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72706 | 0.72706 | 0.72706 | 0.0 | 85.70 Neigh | 0.046421 | 0.046421 | 0.046421 | 0.0 | 5.47 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.23 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.05529 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798958 -507.20469 -507.20469 -49.82707 -651.34533 -107.68326 609.54738 -507.20469 0 1799000 -507.20721 -507.20721 -13.556001 6.8332311 27.867453 -75.368688 -507.20721 0 1799100 -507.20733 -507.20733 0.54694283 -8.5316401 6.4311189 3.7413497 -507.20733 0 1799200 -507.20733 -507.20733 0.057942615 0.055568331 -0.013594854 0.13185437 -507.20733 0 1799300 -507.20733 -507.20733 0.015134642 -0.032272351 0.031629875 0.046046401 -507.20733 0 1799400 -507.20733 -507.20733 2.4879296e-05 1.5606845e-05 3.3792739e-05 2.5238305e-05 -507.20733 0 1799500 -507.20733 -507.20733 -5.4187325e-09 -1.0120136e-08 -6.1201673e-09 -1.5893618e-11 -507.20733 0 1799600 -507.20733 -507.20733 -1.1661724e-09 1.1249652e-10 -2.387022e-09 -1.2239918e-09 -507.20733 0 1799618 -507.20733 -507.20733 1.2871086e-09 2.2151188e-10 2.6222726e-09 1.0175415e-09 -507.20733 0 Loop time of 0.737644 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.204687939 -507.207331164 -507.207331164 Force two-norm initial, final = 0.743836 2.76677e-12 Force max component initial, final = 0.5149 2.07316e-12 Final line search alpha, max atom move = 1 2.07316e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61406 | 0.61406 | 0.61406 | 0.0 | 83.25 Neigh | 0.03981 | 0.03981 | 0.03981 | 0.0 | 5.40 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.97 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.06096 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799618 -507.12696 -507.12696 -80.827344 -603.12477 -95.422263 456.065 -507.12696 0 1799700 -507.12863 -507.12863 -0.17809691 32.496312 -30.649159 -2.3814442 -507.12863 0 1799800 -507.12864 -507.12864 -0.74039469 -0.24491439 -0.398818 -1.5774517 -507.12864 0 1799900 -507.12864 -507.12864 -0.082926798 -0.10991537 0.20789173 -0.34675676 -507.12864 0 1800000 -507.12864 -507.12864 0.17699053 0.58981108 -0.20654849 0.14770899 -507.12864 0 1800100 -507.12864 -507.12864 0.17722218 0.28752563 0.087296829 0.15684407 -507.12864 0 1800200 -507.12864 -507.12864 0.0067964179 0.0054651671 0.0083279791 0.0065961077 -507.12864 0 1800300 -507.12864 -507.12864 0.00090531844 0.0091906514 -0.0053701102 -0.0011045859 -507.12864 0 1800400 -507.12864 -507.12864 2.4375861e-06 2.6771602e-05 -2.0903905e-05 1.4450613e-06 -507.12864 0 1800500 -507.12864 -507.12864 3.7199886e-08 2.6067334e-08 1.9250544e-08 6.6281779e-08 -507.12864 0 1800549 -507.12864 -507.12864 -3.0211519e-09 9.3919973e-09 2.9636549e-09 -2.1419108e-08 -507.12864 0 Loop time of 1.27946 on 1 procs for 931 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 = -507.12695587 -507.128640542 -507.128640542 Force two-norm initial, final = 0.628455 1.91883e-11 Force max component initial, final = 0.476895 1.69354e-11 Final line search alpha, max atom move = 1 1.69354e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 86.48 Neigh | 0.059631 | 0.059631 | 0.059631 | 0.0 | 4.66 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 2.23 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.08375 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22298 ave 22298 max 22298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22298 Ave neighs/atom = 192.224 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800549 -507.06596 -507.06596 -73.5543 -470.10025 -87.167922 336.60527 -507.06596 0 1800600 -507.06694 -507.06694 -3.1780862 -2.7509861 -2.3829065 -4.4003658 -507.06694 0 1800700 -507.06696 -507.06696 -0.66886511 1.5582596 -1.1709764 -2.3938785 -507.06696 0 1800800 -507.06696 -507.06696 0.24821642 -0.092220752 0.30393529 0.53293471 -507.06696 0 1800900 -507.06696 -507.06696 0.035448838 0.039089007 0.030660361 0.036597147 -507.06696 0 1801000 -507.06696 -507.06696 0.0041115257 -0.0035128095 0.0093534463 0.0064939403 -507.06696 0 1801100 -507.06696 -507.06696 1.3961606e-05 -9.8665681e-05 1.8170837e-05 0.00012237966 -507.06696 0 1801200 -507.06696 -507.06696 1.6294495e-07 3.0995365e-07 1.6151015e-07 1.7371039e-08 -507.06696 0 1801300 -507.06696 -507.06696 4.9439066e-08 -6.0180972e-09 9.1132203e-08 6.3203092e-08 -507.06696 0 1801333 -507.06696 -507.06696 -3.409104e-09 -8.4715595e-10 1.6763761e-09 -1.1056532e-08 -507.06696 0 Loop time of 0.853416 on 1 procs for 784 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 = -507.065961701 -507.066964664 -507.066964664 Force two-norm initial, final = 0.482846 1.6491e-11 Force max component initial, final = 0.371779 8.74376e-12 Final line search alpha, max atom move = 1 8.74376e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73886 | 0.73886 | 0.73886 | 0.0 | 86.58 Neigh | 0.017013 | 0.017013 | 0.017013 | 0.0 | 1.99 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 2.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.0722 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801333 -507.02324 -507.02324 -40.525704 -280.62714 -83.483682 242.53371 -507.02324 0 1801400 -507.02375 -507.02375 -14.305391 -17.163626 -9.3647783 -16.387768 -507.02375 0 1801500 -507.02377 -507.02377 1.0492658 0.75799247 0.5668919 1.822913 -507.02377 0 1801600 -507.02377 -507.02377 -0.18288175 -0.21186977 -0.64874924 0.31197377 -507.02377 0 1801700 -507.02377 -507.02377 0.004388737 0.0046990488 -0.012061444 0.020528606 -507.02377 0 1801800 -507.02377 -507.02377 -0.00046382793 -0.00063098084 -0.00066025275 -0.0001002502 -507.02377 0 1801900 -507.02377 -507.02377 -1.0983509e-05 -3.8552576e-05 -0.00018467155 0.0001902736 -507.02377 0 1802000 -507.02377 -507.02377 -2.0309603e-07 -1.2051636e-07 1.7850373e-07 -6.6727546e-07 -507.02377 0 1802100 -507.02377 -507.02377 -7.9326724e-09 -3.8531153e-09 -1.9357484e-08 -5.8741763e-10 -507.02377 0 1802200 -507.02377 -507.02377 2.7128389e-08 1.7920522e-08 3.2231712e-08 3.1232934e-08 -507.02377 0 1802227 -507.02377 -507.02377 -2.7065034e-08 -2.0287263e-08 -3.8308237e-08 -2.2599603e-08 -507.02377 0 Loop time of 1.12966 on 1 procs for 894 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 = -507.023236394 -507.023765353 -507.023765353 Force two-norm initial, final = 0.317338 4.28407e-11 Force max component initial, final = 0.221966 3.03025e-11 Final line search alpha, max atom move = 1 3.03025e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96987 | 0.96987 | 0.96987 | 0.0 | 85.85 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.22 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 2.27 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.08 Other | | 0.1079 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802227 -506.999 -506.999 -8.4770757 -105.61836 -73.097357 153.2845 -506.999 0 1802300 -506.9992 -506.9992 -5.0034347 -11.289685 -2.3218619 -1.3987578 -506.9992 0 1802400 -506.9992 -506.9992 -0.44061755 -1.050071 -1.9657045 1.6939229 -506.9992 0 1802500 -506.9992 -506.9992 -0.097788602 0.027624162 0.062991076 -0.38398105 -506.9992 0 1802600 -506.9992 -506.9992 -0.016236594 -0.01863662 -0.021751998 -0.008321164 -506.9992 0 1802700 -506.9992 -506.9992 -1.9498841e-06 -1.9841476e-05 1.8054926e-05 -4.0631022e-06 -506.9992 0 1802800 -506.9992 -506.9992 -2.2294219e-08 -2.1377892e-08 -4.4174708e-08 -1.3300563e-09 -506.9992 0 1802900 -506.9992 -506.9992 -6.9022882e-09 -1.427919e-08 -2.5817588e-09 -3.8459163e-09 -506.9992 0 1802947 -506.9992 -506.9992 3.5763134e-09 9.3932352e-09 5.7527137e-09 -4.4170087e-09 -506.9992 0 Loop time of 1.31759 on 1 procs for 720 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.998998156 -506.999201734 -506.999201734 Force two-norm initial, final = 0.170177 9.9672e-12 Force max component initial, final = 0.121257 7.43125e-12 Final line search alpha, max atom move = 1 7.43125e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 83.24 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 1.44 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 1.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1782 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802947 -506.99181 -506.99181 -3.8772172 -0.91109277 -58.182494 47.461935 -506.99181 0 1803000 -506.99184 -506.99184 6.8886669 10.380075 2.4822725 7.8036529 -506.99184 0 1803100 -506.99184 -506.99184 0.22420517 -1.871581 1.2965143 1.2476822 -506.99184 0 1803200 -506.99184 -506.99184 0.19166745 1.0598227 0.3831509 -0.86797128 -506.99184 0 1803300 -506.99184 -506.99184 0.1178127 1.2024172 0.44519674 -1.2941759 -506.99184 0 1803400 -506.99184 -506.99184 -6.1841698e-05 -9.5026624e-05 -5.7725317e-05 -3.2773151e-05 -506.99184 0 1803500 -506.99184 -506.99184 -1.200914e-05 6.2420982e-06 -3.3216358e-05 -9.0531616e-06 -506.99184 0 1803600 -506.99184 -506.99184 -1.239685e-07 -2.0975283e-07 -1.314301e-07 -3.0722559e-08 -506.99184 0 1803670 -506.99184 -506.99184 7.7175071e-09 1.3486006e-08 2.4960082e-09 7.1705067e-09 -506.99184 0 Loop time of 1.00169 on 1 procs for 723 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 = -506.991813976 -506.99183705 -506.99183705 Force two-norm initial, final = 0.0631775 1.39375e-11 Force max component initial, final = 0.0460295 1.06692e-11 Final line search alpha, max atom move = 1 1.06692e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84974 | 0.84974 | 0.84974 | 0.0 | 84.83 Neigh | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.35 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 3.68 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.08 Other | | 0.1107 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803670 -507.0009 -507.0009 2.2305702 106.04755 -37.097367 -62.258476 -507.0009 0 1803700 -507.00093 -507.00093 0.63536597 0.73055842 0.89412472 0.28141478 -507.00093 0 1803800 -507.00094 -507.00094 0.30072937 0.66459393 0.32125069 -0.083656522 -507.00094 0 1803900 -507.00094 -507.00094 0.3216617 -0.44702256 0.75150006 0.66050761 -507.00094 0 1804000 -507.00094 -507.00094 -0.20062615 -0.0391791 0.024364026 -0.58706338 -507.00094 0 1804100 -507.00094 -507.00094 0.0030206892 0.0027646787 0.0032789649 0.003018424 -507.00094 0 1804200 -507.00094 -507.00094 5.6444533e-08 2.1825395e-06 -8.6837999e-07 -1.1448259e-06 -507.00094 0 1804300 -507.00094 -507.00094 2.449736e-07 1.0322569e-07 2.5062018e-07 3.8107493e-07 -507.00094 0 1804400 -507.00094 -507.00094 4.3520358e-09 5.6298635e-09 1.3810703e-09 6.0451736e-09 -507.00094 0 1804401 -507.00094 -507.00094 -5.2512978e-10 4.5433935e-10 -6.2276248e-10 -1.4069662e-09 -507.00094 0 Loop time of 0.753536 on 1 procs for 731 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 = -507.000900758 -507.000936653 -507.000936653 Force two-norm initial, final = 0.104693 2.70806e-12 Force max component initial, final = 0.0838987 1.11311e-12 Final line search alpha, max atom move = 1 1.11311e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66203 | 0.66203 | 0.66203 | 0.0 | 87.86 Neigh | 0.0029821 | 0.0029821 | 0.0029821 | 0.0 | 0.40 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 2.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.06642 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804401 -507.02836 -507.02836 -4.7503486 195.56369 -16.550945 -193.26379 -507.02836 0 1804500 -507.02862 -507.02862 -6.1059519 13.747835 -21.282435 -10.783256 -507.02862 0 1804600 -507.02863 -507.02863 -1.3643634 -1.8009231 -0.30756423 -1.9846028 -507.02863 0 1804700 -507.02863 -507.02863 -0.46253117 -1.6254394 0.25655584 -0.018709989 -507.02863 0 1804800 -507.02863 -507.02863 -0.0023099391 -0.00066536267 -0.0065439291 0.00027947451 -507.02863 0 1804900 -507.02863 -507.02863 2.3271056e-05 -0.0096618496 0.0045461073 0.0051855555 -507.02863 0 1805000 -507.02863 -507.02863 5.4158201e-05 5.413128e-05 5.8770168e-05 4.9573155e-05 -507.02863 0 1805100 -507.02863 -507.02863 -3.7168802e-06 -3.5901645e-06 -4.3507823e-06 -3.2096937e-06 -507.02863 0 1805200 -507.02863 -507.02863 -3.5470179e-08 1.7116412e-08 -7.9796226e-08 -4.3730725e-08 -507.02863 0 1805216 -507.02863 -507.02863 -5.9249769e-09 -5.7979428e-09 -4.2703423e-09 -7.7066455e-09 -507.02863 0 Loop time of 0.986849 on 1 procs for 815 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 = -507.028360908 -507.028625293 -507.028625293 Force two-norm initial, final = 0.227986 1.17662e-11 Force max component initial, final = 0.154713 6.09678e-12 Final line search alpha, max atom move = 1 6.09678e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86303 | 0.86303 | 0.86303 | 0.0 | 87.45 Neigh | 0.011477 | 0.011477 | 0.011477 | 0.0 | 1.16 Comm | 0.039388 | 0.039388 | 0.039388 | 0.0 | 3.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.07195 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 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 : 1805216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805216 -507.07657 -507.07657 6.419463 339.01033 2.3308934 -322.08283 -507.07657 0 1805300 -507.07724 -507.07724 4.9103815 0.53377997 12.359951 1.837414 -507.07724 0 1805400 -507.07725 -507.07725 -0.42534796 -2.8595859 0.32899444 1.2545476 -507.07725 0 1805500 -507.07725 -507.07725 1.4263655 2.095025 2.0426181 0.1414535 -507.07725 0 1805600 -507.07725 -507.07725 -0.44653559 -0.24616359 -0.521217 -0.57222619 -507.07725 0 1805700 -507.07725 -507.07725 0.014201123 0.0039861773 0.029918867 0.0086983251 -507.07725 0 1805800 -507.07725 -507.07725 0.012283018 0.013300604 0.014122781 0.0094256697 -507.07725 0 1805900 -507.07725 -507.07725 0.016057461 0.0059851406 0.014298691 0.027888551 -507.07725 0 1806000 -507.07725 -507.07725 2.8085589e-06 -2.1927828e-05 -6.4424581e-06 3.6795963e-05 -507.07725 0 1806100 -507.07725 -507.07725 -3.6547118e-09 -2.1229684e-09 -4.3914952e-09 -4.4496719e-09 -507.07725 0 1806200 -507.07725 -507.07725 -3.846428e-10 1.3694631e-09 -8.6304448e-10 -1.660347e-09 -507.07725 0 1806205 -507.07725 -507.07725 2.663818e-09 3.4387121e-09 4.8583532e-10 4.0669065e-09 -507.07725 0 Loop time of 1.06017 on 1 procs for 989 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 = -507.07657073 -507.077249712 -507.077249712 Force two-norm initial, final = 0.384924 4.63705e-12 Force max component initial, final = 0.268168 3.21705e-12 Final line search alpha, max atom move = 1 3.21705e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90342 | 0.90342 | 0.90342 | 0.0 | 85.21 Neigh | 0.034672 | 0.034672 | 0.034672 | 0.0 | 3.27 Comm | 0.030423 | 0.030423 | 0.030423 | 0.0 | 2.87 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.09 Other | | 0.09048 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806205 -507.14596 -507.14596 17.886454 489.27057 15.359501 -450.97071 -507.14596 0 1806300 -507.14721 -507.14721 2.4171633 12.309255 -7.58083 2.5230649 -507.14721 0 1806400 -507.14722 -507.14722 -0.25110384 -0.23627078 -0.2111819 -0.30585884 -507.14722 0 1806500 -507.14722 -507.14722 -0.0061982597 -0.041630511 -0.068028166 0.091063898 -507.14722 0 1806600 -507.14722 -507.14722 -1.7743309e-06 3.030426e-05 3.0882705e-05 -6.6509958e-05 -507.14722 0 1806700 -507.14722 -507.14722 5.6688607e-09 2.4895962e-08 -1.1933959e-08 4.0445797e-09 -507.14722 0 1806800 -507.14722 -507.14722 2.9399824e-09 1.0933034e-08 -7.2996624e-09 5.186576e-09 -507.14722 0 1806900 -507.14722 -507.14722 -7.062303e-09 3.3654266e-10 -1.0471352e-08 -1.1052099e-08 -507.14722 0 1806905 -507.14722 -507.14722 1.4429763e-09 -1.7921215e-08 8.3077726e-09 1.3942371e-08 -507.14722 0 Loop time of 0.857513 on 1 procs for 700 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 = -507.145962607 -507.147222681 -507.147222681 Force two-norm initial, final = 0.545953 1.93067e-11 Force max component initial, final = 0.386967 1.41694e-11 Final line search alpha, max atom move = 1 1.41694e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 83.44 Neigh | 0.03824 | 0.03824 | 0.03824 | 0.0 | 4.46 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 2.55 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.09 Other | | 0.08099 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22274 ave 22274 max 22274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22274 Ave neighs/atom = 192.017 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806905 -507.23537 -507.23537 17.213516 598.78453 32.177119 -579.3211 -507.23537 0 1807000 -507.23733 -507.23733 -35.887361 -57.785642 0.97286591 -50.849307 -507.23733 0 1807100 -507.23737 -507.23737 -0.94121828 1.7655167 -0.32017639 -4.2689951 -507.23737 0 1807200 -507.23737 -507.23737 1.6964992 3.6812672 -0.12639415 1.5346244 -507.23737 0 1807300 -507.23737 -507.23737 -0.32383611 -0.48684924 -0.23090377 -0.25375531 -507.23737 0 1807400 -507.23737 -507.23737 0.0002956673 0.0009233772 0.00234067 -0.0023770453 -507.23737 0 1807500 -507.23737 -507.23737 -2.6086796e-06 -2.1161049e-05 2.8788796e-05 -1.5453786e-05 -507.23737 0 1807600 -507.23737 -507.23737 -9.1091939e-08 3.4159476e-06 6.377168e-06 -1.0066391e-05 -507.23737 0 1807700 -507.23737 -507.23737 -2.5389051e-08 -2.9171085e-08 -2.770909e-08 -1.9286979e-08 -507.23737 0 1807800 -507.23737 -507.23737 -2.2003767e-08 -9.0191437e-10 -2.7990087e-08 -3.7119298e-08 -507.23737 0 1807830 -507.23737 -507.23737 5.4407979e-09 3.9195132e-10 6.5548757e-09 9.3755668e-09 -507.23737 0 Loop time of 1.49993 on 1 procs for 925 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 = -507.235367637 -507.237372433 -507.237372433 Force two-norm initial, final = 0.684317 1.21517e-11 Force max component initial, final = 0.473492 7.41409e-12 Final line search alpha, max atom move = 1 7.41409e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 82.40 Neigh | 0.079208 | 0.079208 | 0.079208 | 0.0 | 5.28 Comm | 0.060812 | 0.060812 | 0.060812 | 0.0 | 4.05 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.03 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.07 Other | | 0.1225 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22306 ave 22306 max 22306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22306 Ave neighs/atom = 192.293 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807830 -507.34269 -507.34269 -10.269146 643.58169 49.533783 -723.92291 -507.34269 0 1807900 -507.34562 -507.34562 -16.456638 -35.589103 -17.713189 3.9323785 -507.34562 0 1808000 -507.34567 -507.34567 0.58395825 -4.3289856 3.6818961 2.3989643 -507.34567 0 1808100 -507.34567 -507.34567 -4.0205406 -5.6249927 -3.6527504 -2.7838788 -507.34567 0 1808200 -507.34567 -507.34567 -0.641846 -0.93897311 -0.38498479 -0.60158009 -507.34567 0 1808300 -507.34567 -507.34567 0.069778994 -0.045789722 0.040480531 0.21464617 -507.34567 0 1808400 -507.34567 -507.34567 -1.0313285e-06 -1.822347e-05 1.4682055e-06 1.3661279e-05 -507.34567 0 1808500 -507.34567 -507.34567 1.1590906e-08 -3.2059575e-09 4.2644649e-08 -4.6659739e-09 -507.34567 0 1808546 -507.34567 -507.34567 7.7291407e-09 1.0719078e-08 1.115717e-08 1.3111747e-09 -507.34567 0 Loop time of 1.11266 on 1 procs for 716 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 = -507.342686483 -507.345670289 -507.345670289 Force two-norm initial, final = 0.7987 1.48123e-11 Force max component initial, final = 0.572319 8.81952e-12 Final line search alpha, max atom move = 1 8.81952e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92984 | 0.92984 | 0.92984 | 0.0 | 83.57 Neigh | 0.035829 | 0.035829 | 0.035829 | 0.0 | 3.22 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 2.27 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.1208 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808546 -507.46574 -507.46574 -82.426618 612.65513 64.194693 -924.12968 -507.46574 0 1808600 -507.46998 -507.46998 -2.3936312 17.441296 -2.1009017 -22.521288 -507.46998 0 1808700 -507.47015 -507.47015 0.40375965 -0.75057034 1.8803382 0.081511138 -507.47015 0 1808800 -507.47015 -507.47015 -0.54515578 -1.0425609 -0.41784525 -0.17506121 -507.47015 0 1808900 -507.47015 -507.47015 -0.27452551 -0.2878969 -0.27202886 -0.26365076 -507.47015 0 1809000 -507.47015 -507.47015 0.020306901 0.040287004 0.028378387 -0.0077446884 -507.47015 0 1809100 -507.47015 -507.47015 -2.0360272e-05 0.00013870064 -8.9208441e-05 -0.00011057302 -507.47015 0 1809200 -507.47015 -507.47015 -4.2080244e-06 2.0772615e-06 2.8950416e-05 -4.3651751e-05 -507.47015 0 1809300 -507.47015 -507.47015 -9.116315e-07 -7.3912578e-07 -1.1196834e-06 -8.7608535e-07 -507.47015 0 1809400 -507.47015 -507.47015 -3.5053381e-09 -2.4361832e-08 -2.5123427e-09 1.635816e-08 -507.47015 0 1809469 -507.47015 -507.47015 1.0775824e-09 1.1016768e-09 2.5267436e-09 -3.9567314e-10 -507.47015 0 Loop time of 1.54305 on 1 procs for 923 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.465735236 -507.470149962 -507.470149962 Force two-norm initial, final = 0.917529 2.755e-12 Force max component initial, final = 0.730412 1.99667e-12 Final line search alpha, max atom move = 1 1.99667e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 86.00 Neigh | 0.02816 | 0.02816 | 0.02816 | 0.0 | 1.82 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 1.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1583 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809469 -507.60343 -507.60343 -188.65906 527.76283 76.115456 -1169.8555 -507.60343 0 1809500 -507.60917 -507.60917 -175.3801 -215.69747 -39.077014 -271.36581 -507.60917 0 1809600 -507.60969 -507.60969 3.5644583 3.3652286 3.1964062 4.1317401 -507.60969 0 1809700 -507.60969 -507.60969 4.0640513 4.1121871 7.9694533 0.1105133 -507.60969 0 1809800 -507.60969 -507.60969 0.6150312 0.61962392 -0.82023586 2.0457055 -507.60969 0 1809900 -507.60969 -507.60969 0.087457633 0.014388899 0.071557656 0.17642634 -507.60969 0 1810000 -507.60969 -507.60969 0.0083277881 0.0088857335 0.019269138 -0.0031715072 -507.60969 0 1810100 -507.60969 -507.60969 0.0043202685 0.0053255907 0.0046189974 0.0030162175 -507.60969 0 1810200 -507.60969 -507.60969 7.6228384e-07 -4.3245889e-05 1.3017546e-05 3.2515195e-05 -507.60969 0 1810300 -507.60969 -507.60969 6.3882082e-08 2.4910472e-08 3.6769542e-08 1.2996623e-07 -507.60969 0 1810361 -507.60969 -507.60969 2.4280712e-09 7.5559919e-10 -3.1232007e-10 6.8409345e-09 -507.60969 0 Loop time of 1.22303 on 1 procs for 892 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 = -507.603429315 -507.609692967 -507.609692967 Force two-norm initial, final = 1.06255 7.1737e-12 Force max component initial, final = 0.924333 5.40571e-12 Final line search alpha, max atom move = 1 5.40571e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 82.21 Neigh | 0.060244 | 0.060244 | 0.060244 | 0.0 | 4.93 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 3.35 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.07 Other | | 0.1152 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810361 -507.75564 -507.75564 -297.22993 407.37438 71.503803 -1370.568 -507.75564 0 1810400 -507.76301 -507.76301 17.004802 12.937461 21.02725 17.049694 -507.76301 0 1810500 -507.76354 -507.76354 -8.6389725 -4.0004475 -10.33471 -11.58176 -507.76354 0 1810600 -507.76355 -507.76355 0.2880766 -1.8592789 0.64067791 2.0828308 -507.76355 0 1810700 -507.76355 -507.76355 -0.065791626 -0.49632305 -0.29485217 0.59380033 -507.76355 0 1810800 -507.76355 -507.76355 0.012418592 -0.0010597018 0.028121278 0.010194199 -507.76355 0 1810900 -507.76355 -507.76355 -6.7337396e-05 0.0038283845 -0.0020624718 -0.0019679249 -507.76355 0 1811000 -507.76355 -507.76355 8.9811818e-08 -5.6899398e-07 5.4795438e-07 2.9047506e-07 -507.76355 0 1811095 -507.76355 -507.76355 -1.4057358e-07 -4.4976975e-08 -2.3047886e-07 -1.462649e-07 -507.76355 0 Loop time of 0.921108 on 1 procs for 734 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.755642203 -507.763545612 -507.763545612 Force two-norm initial, final = 1.18397 2.28612e-10 Force max component initial, final = 1.0825 1.81968e-10 Final line search alpha, max atom move = 1 1.81968e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77307 | 0.77307 | 0.77307 | 0.0 | 83.93 Neigh | 0.051317 | 0.051317 | 0.051317 | 0.0 | 5.57 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 2.63 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07143 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22370 ave 22370 max 22370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22370 Ave neighs/atom = 192.845 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811095 -507.92105 -507.92105 -373.44795 251.39082 59.336694 -1431.0714 -507.92105 0 1811100 -507.92645 -507.92645 -217.55348 -70.751808 4.7872638 -586.6959 -507.92645 0 1811200 -507.92869 -507.92869 -7.2375536 -14.550901 3.6412908 -10.80305 -507.92869 0 1811300 -507.92873 -507.92873 -0.4526687 -0.37607946 -0.49393513 -0.48799151 -507.92873 0 1811400 -507.92873 -507.92873 -0.013422135 0.10551582 0.18052088 -0.32630311 -507.92873 0 1811500 -507.92873 -507.92873 0.0056328505 -0.0008166799 0.001655206 0.016060026 -507.92873 0 1811552 -507.92873 -507.92873 -0.0045738073 0.015841717 -0.020162978 -0.0094001612 -507.92873 0 Loop time of 0.823725 on 1 procs for 457 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.921053094 -507.928733343 -507.928733343 Force two-norm initial, final = 1.20433 2.1829e-05 Force max component initial, final = 1.12981 1.59125e-05 Final line search alpha, max atom move = 1 1.59125e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6843 | 0.6843 | 0.6843 | 0.0 | 83.07 Neigh | 0.040213 | 0.040213 | 0.040213 | 0.0 | 4.88 Comm | 0.039626 | 0.039626 | 0.039626 | 0.0 | 4.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.05897 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811552 -508.08806 -508.08806 -286.25805 168.95824 158.95521 -1186.6876 -508.08806 0 1811600 -508.09223 -508.09223 -45.037722 -61.47221 -74.760145 1.1191883 -508.09223 0 1811700 -508.09245 -508.09245 -11.76019 -16.284853 -14.40532 -4.5903979 -508.09245 0 1811800 -508.09245 -508.09245 1.0616714 -1.03815 -0.54074627 4.7639106 -508.09245 0 1811900 -508.09245 -508.09245 0.70087151 0.28356272 -1.0438077 2.8628595 -508.09245 0 1812000 -508.09246 -508.09246 0.090300922 0.14960547 -0.030885583 0.15218288 -508.09246 0 1812100 -508.09246 -508.09246 -0.00093392309 0.0051501932 0.0026987264 -0.010650689 -508.09246 0 1812200 -508.09246 -508.09246 -0.00011414524 -0.0014888669 0.00080862628 0.00033780492 -508.09246 0 1812300 -508.09246 -508.09246 -2.8808435e-08 -8.0221608e-07 -3.6722377e-07 1.0830145e-06 -508.09246 0 1812400 -508.09246 -508.09246 -3.457836e-08 -6.0980099e-08 -4.6669601e-09 -3.8088022e-08 -508.09246 0 1812456 -508.09246 -508.09246 5.0966982e-10 -7.5536843e-10 -1.0129769e-08 1.2414147e-08 -508.09246 0 Loop time of 2.16305 on 1 procs for 904 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 = -508.088061561 -508.092455072 -508.092455072 Force two-norm initial, final = 0.998515 1.28021e-11 Force max component initial, final = 0.936528 9.79892e-12 Final line search alpha, max atom move = 1 9.79892e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 81.23 Neigh | 0.11264 | 0.11264 | 0.11264 | 0.0 | 5.21 Comm | 0.048161 | 0.048161 | 0.048161 | 0.0 | 2.23 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.05 Other | | 0.2439 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812456 -508.23662 -508.23662 -221.68907 8.65946 281.78905 -955.51573 -508.23662 0 1812500 -508.23894 -508.23894 -35.89185 -6.96405 17.413754 -118.12526 -508.23894 0 1812600 -508.23899 -508.23899 0.60355706 0.67258948 -1.7160353 2.854117 -508.23899 0 1812700 -508.23899 -508.23899 -1.79225 -1.4729875 2.0244176 -5.9281801 -508.23899 0 1812800 -508.239 -508.239 1.0528769 1.0267283 0.8361012 1.2958011 -508.239 0 1812900 -508.239 -508.239 0.00058483132 0.010123952 -0.007997801 -0.00037165677 -508.239 0 1813000 -508.239 -508.239 -1.0556503e-05 -0.00071139509 0.00050061419 0.00017911139 -508.239 0 1813100 -508.239 -508.239 -2.7863696e-09 3.1267055e-07 -2.3440687e-08 -2.9758897e-07 -508.239 0 1813200 -508.239 -508.239 1.1746052e-08 1.3710935e-08 1.5976545e-08 5.5506771e-09 -508.239 0 1813263 -508.239 -508.239 -4.8708288e-09 -6.0835595e-09 -8.0456698e-09 -4.8325713e-10 -508.239 0 Loop time of 1.39212 on 1 procs for 807 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 = -508.236618864 -508.238995221 -508.238995221 Force two-norm initial, final = 0.815157 8.65426e-12 Force max component initial, final = 0.753935 6.34655e-12 Final line search alpha, max atom move = 1 6.34655e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 86.96 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 2.67 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 2.02 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.07 Other | | 0.115 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813263 -508.3583 -508.3583 -266.47923 -280.42906 343.71889 -862.72752 -508.3583 0 1813300 -508.35996 -508.35996 -8.5335102 28.640393 -35.242617 -18.998307 -508.35996 0 1813400 -508.36008 -508.36008 -1.1720432 -5.9287017 4.4093023 -1.9967301 -508.36008 0 1813500 -508.36008 -508.36008 1.9530982 3.8210133 3.1829964 -1.1447149 -508.36008 0 1813600 -508.36008 -508.36008 1.3873242 1.4180486 -0.29373863 3.0376625 -508.36008 0 1813700 -508.36008 -508.36008 -0.56909647 -0.76737005 -0.11439781 -0.82552154 -508.36008 0 1813800 -508.36008 -508.36008 -0.38722153 -0.34746172 -0.30266277 -0.5115401 -508.36008 0 1813900 -508.36008 -508.36008 -0.31255962 -0.25840814 -0.49510951 -0.1841612 -508.36008 0 1814000 -508.36008 -508.36008 1.8639607e-05 -8.976614e-05 -6.3232747e-05 0.00020891771 -508.36008 0 1814100 -508.36008 -508.36008 9.0076038e-07 3.2816418e-07 7.3661325e-07 1.6375037e-06 -508.36008 0 1814200 -508.36008 -508.36008 -8.0178806e-09 -7.1706902e-09 1.8037068e-08 -3.4920019e-08 -508.36008 0 1814265 -508.36008 -508.36008 -1.3595734e-09 -4.0556389e-09 -3.1536815e-09 3.1306004e-09 -508.36008 0 Loop time of 1.43833 on 1 procs for 1002 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 = -508.358298346 -508.360080555 -508.360080555 Force two-norm initial, final = 0.785676 8.13051e-12 Force max component initial, final = 0.680635 3.19947e-12 Final line search alpha, max atom move = 1 3.19947e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 84.92 Neigh | 0.037144 | 0.037144 | 0.037144 | 0.0 | 2.58 Comm | 0.061592 | 0.061592 | 0.061592 | 0.0 | 4.28 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.08 Other | | 0.1168 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814265 -508.45069 -508.45069 -301.0521 -525.66181 376.78899 -754.2835 -508.45069 0 1814300 -508.452 -508.452 32.207888 47.307667 58.680617 -9.3646192 -508.452 0 1814400 -508.4521 -508.4521 11.946331 6.9586636 7.6274282 21.2529 -508.4521 0 1814500 -508.4521 -508.4521 0.1462269 -1.6447109 0.052616983 2.0307746 -508.4521 0 1814600 -508.4521 -508.4521 2.6043635 1.9444253 2.5190431 3.3496221 -508.4521 0 1814700 -508.4521 -508.4521 -0.22325795 -0.15466929 -0.25778985 -0.25731472 -508.4521 0 1814800 -508.4521 -508.4521 -0.11575273 -0.0047168805 -0.27275366 -0.069787659 -508.4521 0 1814900 -508.4521 -508.4521 -0.017190339 -0.024782201 -0.00049550471 -0.026293311 -508.4521 0 1815000 -508.4521 -508.4521 -8.6211059e-05 0.0043774911 0.0072122554 -0.01184838 -508.4521 0 1815100 -508.4521 -508.4521 6.2201852e-09 1.7996966e-08 3.7031069e-09 -3.0395176e-09 -508.4521 0 1815200 -508.4521 -508.4521 -1.9774141e-08 -6.9414233e-09 -3.020691e-08 -2.217409e-08 -508.4521 0 1815277 -508.4521 -508.4521 5.6467778e-09 8.9650761e-09 1.5789126e-09 6.3963448e-09 -508.4521 0 Loop time of 1.95303 on 1 procs for 1012 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 = -508.45068874 -508.452099496 -508.452099496 Force two-norm initial, final = 0.797829 9.07982e-12 Force max component initial, final = 0.594992 7.07203e-12 Final line search alpha, max atom move = 1 7.07203e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 83.76 Neigh | 0.081825 | 0.081825 | 0.081825 | 0.0 | 4.19 Comm | 0.050295 | 0.050295 | 0.050295 | 0.0 | 2.58 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.06 Other | | 0.1837 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815277 -508.51149 -508.51149 -251.95402 -630.60738 413.91879 -539.17346 -508.51149 0 1815300 -508.51225 -508.51225 17.118077 11.759197 15.838723 23.75631 -508.51225 0 1815400 -508.51231 -508.51231 0.22385389 1.3864954 -2.7052427 1.990309 -508.51231 0 1815500 -508.51232 -508.51232 -0.20616673 -0.37208241 -0.92706438 0.68064661 -508.51232 0 1815600 -508.51232 -508.51232 0.21780565 0.31157852 0.11888457 0.22295385 -508.51232 0 1815700 -508.51232 -508.51232 -0.0009922691 0.0021498183 -0.0026188707 -0.0025077549 -508.51232 0 1815800 -508.51232 -508.51232 -0.0031596409 -0.0014535597 -0.0055534403 -0.0024719228 -508.51232 0 1815900 -508.51232 -508.51232 -0.00043680118 -0.00037240132 -0.00060297566 -0.00033502656 -508.51232 0 1816000 -508.51232 -508.51232 2.1027107e-06 2.9467174e-06 1.3176716e-06 2.0437431e-06 -508.51232 0 1816040 -508.51232 -508.51232 -1.825234e-06 -1.6547768e-06 -1.8755442e-06 -1.945381e-06 -508.51232 0 Loop time of 1.4296 on 1 procs for 763 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 = -508.511489406 -508.512315363 -508.512315363 Force two-norm initial, final = 0.738988 2.57301e-09 Force max component initial, final = 0.49735 1.53432e-09 Final line search alpha, max atom move = 1 1.53432e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 84.75 Neigh | 0.020574 | 0.020574 | 0.020574 | 0.0 | 1.44 Comm | 0.044106 | 0.044106 | 0.044106 | 0.0 | 3.09 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.07 Other | | 0.1522 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22434 ave 22434 max 22434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22434 Ave neighs/atom = 193.397 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816040 -508.53846 -508.53846 -119.54144 -591.53953 466.65276 -233.73754 -508.53846 0 1816100 -508.53873 -508.53873 -0.66433 -2.4699743 -0.39751864 0.87450296 -508.53873 0 1816200 -508.53874 -508.53874 0.083166518 0.081258968 -0.050768569 0.21900915 -508.53874 0 1816300 -508.53874 -508.53874 0.095703422 0.020827224 0.16340181 0.10288123 -508.53874 0 1816400 -508.53874 -508.53874 -0.0013741663 0.0040292206 0.0026844481 -0.010836168 -508.53874 0 1816500 -508.53874 -508.53874 -6.7154475e-07 1.5940805e-05 -2.7578013e-05 9.6225736e-06 -508.53874 0 1816600 -508.53874 -508.53874 -1.0389333e-09 1.1840206e-08 -2.067328e-09 -1.2889678e-08 -508.53874 0 1816694 -508.53874 -508.53874 -2.5873649e-08 -2.5827344e-08 -9.5033848e-09 -4.2290218e-08 -508.53874 0 Loop time of 1.26563 on 1 procs for 654 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 = -508.53846172 -508.538735365 -508.538735365 Force two-norm initial, final = 0.624011 4.06455e-11 Force max component initial, final = 0.466472 3.3349e-11 Final line search alpha, max atom move = 1 3.3349e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 86.73 Neigh | 0.05095 | 0.05095 | 0.05095 | 0.0 | 4.03 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 1.87 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.09238 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816694 -508.53148 -508.53148 32.375624 -495.36081 527.80349 64.684187 -508.53148 0 1816700 -508.53161 -508.53161 20.039922 21.902491 19.717889 18.499385 -508.53161 0 1816800 -508.53162 -508.53162 -0.40082417 -0.38655806 -0.4462834 -0.36963106 -508.53162 0 1816900 -508.53162 -508.53162 0.30162486 0.78455537 0.1929799 -0.072660695 -508.53162 0 1816974 -508.53162 -508.53162 0.0071606667 0.00036950908 -0.02065898 0.041771472 -508.53162 0 Loop time of 0.346005 on 1 procs for 280 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 = -508.531482542 -508.531617406 -508.531617406 Force two-norm initial, final = 0.573404 4.50288e-05 Force max component initial, final = 0.416184 3.29376e-05 Final line search alpha, max atom move = 1 3.29376e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29836 | 0.29836 | 0.29836 | 0.0 | 86.23 Neigh | 0.0050945 | 0.0050945 | 0.0050945 | 0.0 | 1.47 Comm | 0.0099957 | 0.0099957 | 0.0099957 | 0.0 | 2.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.09 Other | | 0.03217 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816974 -508.53725 -508.53725 -28.54309 -10.176742 -17.712864 -57.739664 -508.53725 0 1817000 -508.53726 -508.53726 1.8162468 2.9117795 2.2253091 0.31165189 -508.53726 0 1817100 -508.53726 -508.53726 -0.051173967 1.2105003 -0.1359072 -1.228115 -508.53726 0 1817200 -508.53726 -508.53726 0.1061967 0.27961839 0.0094898917 0.029481815 -508.53726 0 1817300 -508.53726 -508.53726 0.059857057 0.057882182 0.086968159 0.034720832 -508.53726 0 1817400 -508.53726 -508.53726 -0.0035659884 -0.0030908696 -0.0035479209 -0.0040591746 -508.53726 0 1817500 -508.53726 -508.53726 -1.2906421e-08 1.3101091e-07 -1.461031e-07 -2.3627074e-08 -508.53726 0 1817577 -508.53726 -508.53726 3.0005714e-09 1.363492e-09 2.440051e-10 7.3942171e-09 -508.53726 0 Loop time of 1.26625 on 1 procs for 603 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 = -508.537254479 -508.537263039 -508.537263039 Force two-norm initial, final = 0.0496946 6.77209e-12 Force max component initial, final = 0.0455297 5.8306e-12 Final line search alpha, max atom move = 1 5.8306e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 86.11 Neigh | 0.0067995 | 0.0067995 | 0.0067995 | 0.0 | 0.54 Comm | 0.049636 | 0.049636 | 0.049636 | 0.0 | 3.92 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.1186 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817577 -508.49899 -508.49899 133.93978 -427.79175 584.22322 245.38787 -508.49899 0 1817600 -508.4992 -508.4992 19.529257 23.627152 3.9403113 31.020309 -508.4992 0 1817700 -508.49922 -508.49922 0.01309321 -0.34180815 0.04384805 0.33723973 -508.49922 0 1817800 -508.49922 -508.49922 -0.0097807209 -0.014081919 -0.014529473 -0.00073077028 -508.49922 0 1817900 -508.49922 -508.49922 -0.0018483495 -0.0019008118 -0.0016759113 -0.0019683254 -508.49922 0 1818000 -508.49922 -508.49922 5.0732719e-06 2.7904796e-06 2.9235798e-06 9.5057562e-06 -508.49922 0 1818100 -508.49922 -508.49922 2.2882574e-08 2.0745715e-08 2.4185103e-08 2.3716903e-08 -508.49922 0 1818200 -508.49922 -508.49922 -1.5981938e-09 -8.3044112e-09 2.770037e-10 3.2328262e-09 -508.49922 0 Loop time of 0.948163 on 1 procs for 623 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 = -508.498987552 -508.499216332 -508.499216332 Force two-norm initial, final = 0.604354 7.30341e-12 Force max component initial, final = 0.460673 6.55035e-12 Final line search alpha, max atom move = 1 6.55035e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74413 | 0.74413 | 0.74413 | 0.0 | 78.48 Neigh | 0.05603 | 0.05603 | 0.05603 | 0.0 | 5.91 Comm | 0.034406 | 0.034406 | 0.034406 | 0.0 | 3.63 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.1127 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818200 -508.43344 -508.43344 183.77165 -400.91342 622.56376 329.66461 -508.43344 0 1818300 -508.43374 -508.43374 0.27313197 -0.42856774 2.5775069 -1.3295433 -508.43374 0 1818400 -508.43374 -508.43374 0.27862977 0.33321065 0.47223362 0.030445031 -508.43374 0 1818500 -508.43374 -508.43374 0.059153053 -0.13418649 0.067465084 0.24418057 -508.43374 0 1818527 -508.43374 -508.43374 -0.0046599052 0.004516242 -0.047571447 0.029075489 -508.43374 0 Loop time of 0.801579 on 1 procs for 327 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.433440165 -508.433739888 -508.433739888 Force two-norm initial, final = 0.641223 4.71574e-05 Force max component initial, final = 0.490942 3.75079e-05 Final line search alpha, max atom move = 1 3.75079e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67448 | 0.67448 | 0.67448 | 0.0 | 84.14 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 3.31 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 3.56 Output | 0.015698 | 0.015698 | 0.015698 | 0.0 | 1.96 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.05585 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818527 -508.34723 -508.34723 228.75129 -341.80309 623.07377 404.98319 -508.34723 0 1818600 -508.34763 -508.34763 -3.8902289 -5.9190358 6.9379555 -12.689606 -508.34763 0 1818700 -508.34764 -508.34764 4.0525831 3.9646634 5.1624148 3.0306711 -508.34764 0 1818800 -508.34764 -508.34764 -0.3365361 -1.2409149 -0.14940479 0.38071142 -508.34764 0 1818900 -508.34764 -508.34764 -0.14953163 -0.18226874 -0.17607873 -0.090247411 -508.34764 0 1819000 -508.34764 -508.34764 1.216914e-05 -0.00015035818 0.00075908425 -0.00057221866 -508.34764 0 1819100 -508.34764 -508.34764 6.2133703e-05 -0.00013162811 0.00025791829 6.0110931e-05 -508.34764 0 1819200 -508.34764 -508.34764 -1.8483397e-06 -1.5082698e-05 1.4690999e-05 -5.1533205e-06 -508.34764 0 1819257 -508.34764 -508.34764 -4.1057293e-07 -1.5917527e-06 3.9643748e-06 -3.6043409e-06 -508.34764 0 Loop time of 1.35788 on 1 procs for 730 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.347229704 -508.347640437 -508.347640437 Force two-norm initial, final = 0.648505 4.41809e-09 Force max component initial, final = 0.491395 3.1262e-09 Final line search alpha, max atom move = 1 3.1262e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 84.91 Neigh | 0.022709 | 0.022709 | 0.022709 | 0.0 | 1.67 Comm | 0.054582 | 0.054582 | 0.054582 | 0.0 | 4.02 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.07 Other | | 0.1265 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819257 -508.25319 -508.25319 334.56784 -142.97513 571.58008 575.09857 -508.25319 0 1819300 -508.25408 -508.25408 -18.067459 87.90611 -28.555092 -113.55339 -508.25408 0 1819400 -508.25412 -508.25412 1.7683236 1.3623274 1.6429248 2.2997185 -508.25412 0 1819500 -508.25412 -508.25412 0.21550428 -0.15211192 0.003518301 0.79510646 -508.25412 0 1819600 -508.25412 -508.25412 0.14557916 -0.098971109 -0.12551267 0.66122126 -508.25412 0 1819700 -508.25412 -508.25412 0.0032232572 0.005199779 0.17873778 -0.17426778 -508.25412 0 1819800 -508.25412 -508.25412 -0.0013209809 0.00030938812 0.01339397 -0.017666301 -508.25412 0 1819900 -508.25412 -508.25412 -9.4200779e-05 -0.00048700306 0.00027634761 -7.1946894e-05 -508.25412 0 1820000 -508.25412 -508.25412 1.1511497e-06 5.7184353e-07 1.489002e-06 1.3926036e-06 -508.25412 0 1820100 -508.25412 -508.25412 -4.3923346e-09 1.7582015e-09 3.7076624e-10 -1.5305972e-08 -508.25412 0 1820136 -508.25412 -508.25412 -8.7512127e-09 -3.8494914e-09 -1.0138491e-08 -1.2265656e-08 -508.25412 0 Loop time of 1.93603 on 1 procs for 879 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 = -508.25318784 -508.254124827 -508.254124827 Force two-norm initial, final = 0.659751 1.37014e-11 Force max component initial, final = 0.453621 9.67534e-12 Final line search alpha, max atom move = 1 9.67534e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 83.64 Neigh | 0.046541 | 0.046541 | 0.046541 | 0.0 | 2.40 Comm | 0.072098 | 0.072098 | 0.072098 | 0.0 | 3.72 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.05 Other | | 0.1968 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820136 -508.17002 -508.17002 416.16364 88.77349 466.3529 693.36453 -508.17002 0 1820200 -508.17157 -508.17157 -4.1737169 -22.663127 -1.8183692 11.960346 -508.17157 0 1820300 -508.17162 -508.17162 0.7788655 0.92535152 0.97131118 0.4399338 -508.17162 0 1820400 -508.17162 -508.17162 0.51843708 0.50774722 0.73289861 0.31466541 -508.17162 0 1820500 -508.17162 -508.17162 -0.0021121918 -0.061108855 0.11628387 -0.061511595 -508.17162 0 1820600 -508.17162 -508.17162 0.0033259859 0.031409231 -0.01800603 -0.0034252432 -508.17162 0 1820700 -508.17162 -508.17162 1.0878946e-05 1.6438074e-05 4.2654083e-05 -2.6455318e-05 -508.17162 0 1820800 -508.17162 -508.17162 -7.1118127e-06 0.0003355294 -0.00011268821 -0.00024417663 -508.17162 0 1820900 -508.17162 -508.17162 -5.2659843e-08 -6.835443e-08 4.5959377e-08 -1.3558447e-07 -508.17162 0 1820975 -508.17162 -508.17162 -6.0799966e-10 2.3159895e-08 -2.1001817e-08 -3.9820774e-09 -508.17162 0 Loop time of 1.33063 on 1 procs for 839 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 = -508.170021395 -508.171617066 -508.171617066 Force two-norm initial, final = 0.681132 2.53094e-11 Force max component initial, final = 0.547027 1.82773e-11 Final line search alpha, max atom move = 1 1.82773e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 84.91 Neigh | 0.044225 | 0.044225 | 0.044225 | 0.0 | 3.32 Comm | 0.062709 | 0.062709 | 0.062709 | 0.0 | 4.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.07 Other | | 0.09275 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820975 -508.10881 -508.10881 273.45335 10.340663 314.20238 495.81702 -508.10881 0 1821000 -508.10963 -508.10963 13.660019 8.4716763 29.399827 3.108554 -508.10963 0 1821100 -508.10972 -508.10972 0.59879718 0.45062552 0.20725814 1.1385079 -508.10972 0 1821200 -508.10972 -508.10972 0.62715383 0.18403108 1.010158 0.68727241 -508.10972 0 1821300 -508.10972 -508.10972 0.25985934 0.33712464 0.18187511 0.26057828 -508.10972 0 1821400 -508.10972 -508.10972 -0.4022565 0.53080244 -0.79718848 -0.94038346 -508.10972 0 1821500 -508.10972 -508.10972 0.28082794 0.19109265 0.28184148 0.3695497 -508.10972 0 1821600 -508.10972 -508.10972 -0.03284983 -0.086333069 -0.019280258 0.0070638359 -508.10972 0 1821700 -508.10972 -508.10972 -0.076330418 -0.061443075 -0.066597372 -0.10095081 -508.10972 0 1821800 -508.10972 -508.10972 -1.8593154e-06 -2.0091209e-05 7.1551049e-08 1.4441712e-05 -508.10972 0 1821900 -508.10972 -508.10972 -2.8081479e-08 -1.6127429e-08 -6.346894e-08 -4.6480669e-09 -508.10972 0 1822000 -508.10972 -508.10972 -1.0082375e-08 2.9572196e-09 -2.6873391e-08 -6.3309527e-09 -508.10972 0 1822073 -508.10972 -508.10972 2.5748748e-09 -1.1259736e-09 5.8815041e-09 2.9690941e-09 -508.10972 0 Loop time of 1.39575 on 1 procs for 1098 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 = -508.10881299 -508.109717435 -508.109717435 Force two-norm initial, final = 0.477692 5.50112e-12 Force max component initial, final = 0.391291 4.64231e-12 Final line search alpha, max atom move = 1 4.64231e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 84.14 Neigh | 0.033016 | 0.033016 | 0.033016 | 0.0 | 2.37 Comm | 0.053954 | 0.053954 | 0.053954 | 0.0 | 3.87 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.09 Other | | 0.1329 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822073 -508.06756 -508.06756 78.939995 -144.44644 159.9565 221.30992 -508.06756 0 1822100 -508.06774 -508.06774 -5.710792 15.574696 -3.4130001 -29.294072 -508.06774 0 1822200 -508.06777 -508.06777 0.49284808 5.0250256 -2.7477695 -0.79871189 -508.06777 0 1822300 -508.06777 -508.06777 0.087275526 0.11202067 0.11598914 0.033816773 -508.06777 0 1822400 -508.06777 -508.06777 0.013111233 0.04814933 0.0029434939 -0.011759125 -508.06777 0 1822500 -508.06777 -508.06777 -1.4046003e-05 -1.2452065e-05 -1.1442047e-05 -1.8243896e-05 -508.06777 0 1822600 -508.06777 -508.06777 1.6141682e-08 9.1671845e-08 -4.5182684e-08 1.935885e-09 -508.06777 0 1822646 -508.06777 -508.06777 5.0832556e-08 1.4109195e-08 9.1203429e-08 4.7185045e-08 -508.06777 0 Loop time of 0.936777 on 1 procs for 573 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.067557636 -508.067767313 -508.067767313 Force two-norm initial, final = 0.249785 9.24153e-11 Force max component initial, final = 0.174692 7.19933e-11 Final line search alpha, max atom move = 1 7.19933e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76434 | 0.76434 | 0.76434 | 0.0 | 81.59 Neigh | 0.017295 | 0.017295 | 0.017295 | 0.0 | 1.85 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.92 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.07 Other | | 0.1361 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822646 -508.04509 -508.04509 -18.28549 -104.27502 36.620457 12.79809 -508.04509 0 1822700 -508.04511 -508.04511 -0.23883258 -0.62775006 -0.61770961 0.52896191 -508.04511 0 1822800 -508.04511 -508.04511 -0.10996577 0.44133409 -0.38964676 -0.38158464 -508.04511 0 1822900 -508.04511 -508.04511 0.21274812 0.36537757 0.15542653 0.11744026 -508.04511 0 1823000 -508.04511 -508.04511 -0.0057770631 -0.006845656 -0.0033345258 -0.0071510074 -508.04511 0 1823100 -508.04511 -508.04511 0.00021598291 0.0024158121 -0.0017304184 -3.7444995e-05 -508.04511 0 1823200 -508.04511 -508.04511 3.9626713e-06 7.7670511e-06 3.1426708e-06 9.7829193e-07 -508.04511 0 1823300 -508.04511 -508.04511 -5.6885737e-09 -2.4480486e-08 -3.0961866e-08 3.8376631e-08 -508.04511 0 1823336 -508.04511 -508.04511 -2.0954852e-10 3.5729572e-11 2.8435985e-10 -9.4873499e-10 -508.04511 0 Loop time of 1.28237 on 1 procs for 690 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 = -508.045093492 -508.045107225 -508.045107225 Force two-norm initial, final = 0.0888284 2.48039e-12 Force max component initial, final = 0.082316 8.70887e-13 Final line search alpha, max atom move = 1 8.70887e-13 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 87.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 1.60 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1358 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823336 -508.04251 -508.04251 -90.333842 -37.125237 -81.763816 -152.11247 -508.04251 0 1823400 -508.04267 -508.04267 -0.73998566 -6.1137058 -3.4807553 7.374504 -508.04267 0 1823500 -508.04268 -508.04268 2.0764188 0.36086045 2.2974119 3.5709839 -508.04268 0 1823600 -508.04268 -508.04268 0.12264428 -1.8224626 -0.090505192 2.2809007 -508.04268 0 1823700 -508.04268 -508.04268 -0.18025429 -0.80711198 0.62895978 -0.36261066 -508.04268 0 1823800 -508.04268 -508.04268 -0.10156788 -0.03142945 0.067205581 -0.34047978 -508.04268 0 1823900 -508.04268 -508.04268 -0.045548166 -0.048210267 -0.033351799 -0.055082432 -508.04268 0 1824000 -508.04268 -508.04268 -0.054039906 -0.056936312 -0.22351853 0.11833513 -508.04268 0 1824067 -508.04268 -508.04268 -0.00049153981 0.0081421085 -0.0030764742 -0.0065402538 -508.04268 0 Loop time of 1.42115 on 1 procs for 731 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 = -508.042512476 -508.042678659 -508.042678659 Force two-norm initial, final = 0.148779 1.26631e-05 Force max component initial, final = 0.120078 6.42697e-06 Final line search alpha, max atom move = 1 6.42697e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 84.67 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 0.72 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 3.59 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.1556 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824067 -508.06201 -508.06201 -216.5969 -112.17586 -224.84633 -312.76851 -508.06201 0 1824100 -508.06266 -508.06266 22.687087 25.354777 65.818409 -23.111925 -508.06266 0 1824200 -508.06271 -508.06271 -0.80453309 0.43969273 -4.0299 1.176608 -508.06271 0 1824300 -508.06271 -508.06271 1.1507043 2.012808 0.59675742 0.84254755 -508.06271 0 1824400 -508.06271 -508.06271 -0.21898788 -0.3271131 -0.43645387 0.10660333 -508.06271 0 1824500 -508.06271 -508.06271 0.0024975717 -0.013973454 -0.0084249557 0.029891125 -508.06271 0 1824600 -508.06271 -508.06271 0.00028647378 0.00080459899 0.0011629367 -0.0011081143 -508.06271 0 1824700 -508.06271 -508.06271 6.4865724e-07 -1.1516876e-06 -1.107223e-05 1.4169889e-05 -508.06271 0 1824800 -508.06271 -508.06271 -1.7358696e-07 -9.0913904e-08 6.1807853e-08 -4.9165483e-07 -508.06271 0 1824845 -508.06271 -508.06271 9.0060734e-09 2.2638859e-09 3.6497099e-09 2.1104625e-08 -508.06271 0 Loop time of 1.18663 on 1 procs for 778 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 = -508.062008552 -508.062710596 -508.062710596 Force two-norm initial, final = 0.333629 2.5379e-11 Force max component initial, final = 0.246879 1.66574e-11 Final line search alpha, max atom move = 1 1.66574e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93269 | 0.93269 | 0.93269 | 0.0 | 78.60 Neigh | 0.07665 | 0.07665 | 0.07665 | 0.0 | 6.46 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 2.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.07 Other | | 0.1442 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824845 -508.1051 -508.1051 -277.48265 -88.583103 -368.44758 -375.41726 -508.1051 0 1824900 -508.10615 -508.10615 15.50738 15.296297 15.198102 16.027742 -508.10615 0 1825000 -508.1062 -508.1062 -4.2462133 -11.965222 -3.6226046 2.8491867 -508.1062 0 1825100 -508.1062 -508.1062 -1.1372036 -3.245744 -0.03949866 -0.12636825 -508.1062 0 1825200 -508.1062 -508.1062 -0.16391893 0.030251915 -0.34090547 -0.18110323 -508.1062 0 1825300 -508.1062 -508.1062 -0.23447692 -0.39872443 -0.25537685 -0.049329481 -508.1062 0 1825400 -508.1062 -508.1062 0.0086432836 0.031097499 0.015067563 -0.020235211 -508.1062 0 1825500 -508.1062 -508.1062 0.00067596453 -0.00026031835 -0.0013596122 0.0036478241 -508.1062 0 1825600 -508.1062 -508.1062 -1.0771201e-05 -0.00038835132 0.00029300855 6.3029159e-05 -508.1062 0 1825700 -508.1062 -508.1062 -8.9455752e-08 2.7392696e-07 -2.1010906e-07 -3.3218515e-07 -508.1062 0 1825800 -508.1062 -508.1062 -3.5203796e-09 -2.7291107e-08 9.9329162e-09 6.7970516e-09 -508.1062 0 1825876 -508.1062 -508.1062 -1.7961669e-09 -6.3039958e-11 -1.4648921e-09 -3.8605687e-09 -508.1062 0 Loop time of 1.79741 on 1 procs for 1031 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 = -508.105101336 -508.10620307 -508.10620307 Force two-norm initial, final = 0.44238 4.73082e-12 Force max component initial, final = 0.296266 3.04635e-12 Final line search alpha, max atom move = 1 3.04635e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5783 | 1.5783 | 1.5783 | 0.0 | 87.81 Neigh | 0.044531 | 0.044531 | 0.044531 | 0.0 | 2.48 Comm | 0.033547 | 0.033547 | 0.033547 | 0.0 | 1.87 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.07 Other | | 0.1397 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825876 -508.16302 -508.16302 -113.0133 254.31695 -476.07985 -117.277 -508.16302 0 1825900 -508.16339 -508.16339 -90.281286 -97.161445 -103.39897 -70.28344 -508.16339 0 1826000 -508.16342 -508.16342 3.6792304 5.603337 3.3268644 2.1074898 -508.16342 0 1826100 -508.16342 -508.16342 -0.99853856 -3.9592342 -0.4895729 1.4531914 -508.16342 0 1826200 -508.16342 -508.16342 -0.82210874 0.82509873 -0.62374154 -2.6676834 -508.16342 0 1826300 -508.16342 -508.16342 0.0071498385 -0.52955071 0.36226275 0.18873748 -508.16342 0 1826400 -508.16342 -508.16342 -0.12507522 -0.14800797 -0.1441055 -0.083112191 -508.16342 0 1826500 -508.16342 -508.16342 -0.0013212151 0.0078905175 -0.0046988048 -0.0071553581 -508.16342 0 1826600 -508.16342 -508.16342 -0.0017484283 -0.009585346 0.013253485 -0.0089134241 -508.16342 0 1826700 -508.16342 -508.16342 1.1173859e-05 9.3161956e-06 1.1069115e-05 1.3136267e-05 -508.16342 0 1826800 -508.16342 -508.16342 5.1804901e-09 2.5295094e-08 -6.5525251e-09 -3.2010986e-09 -508.16342 0 1826900 -508.16342 -508.16342 3.3685778e-08 4.6401923e-08 2.5491705e-08 2.9163705e-08 -508.16342 0 1826969 -508.16342 -508.16342 1.3537027e-08 2.0403438e-08 1.4416968e-08 5.7906751e-09 -508.16342 0 Loop time of 2.45965 on 1 procs for 1093 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 = -508.163022435 -508.163423739 -508.163423739 Force two-norm initial, final = 0.444535 2.09869e-11 Force max component initial, final = 0.375608 1.60935e-11 Final line search alpha, max atom move = 1 1.60935e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1665 | 2.1665 | 2.1665 | 0.0 | 88.08 Neigh | 0.044197 | 0.044197 | 0.044197 | 0.0 | 1.80 Comm | 0.061687 | 0.061687 | 0.061687 | 0.0 | 2.51 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.06 Other | | 0.1857 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826969 -508.21784 -508.21784 59.220949 544.32236 -536.36204 169.70253 -508.21784 0 1827000 -508.21803 -508.21803 14.243495 20.251378 11.219384 11.259722 -508.21803 0 1827100 -508.21804 -508.21804 1.202045 0.93119602 2.676558 -0.0016188527 -508.21804 0 1827200 -508.21804 -508.21804 -0.090920552 -1.6805778 0.22270484 1.1851113 -508.21804 0 1827300 -508.21804 -508.21804 -0.088576372 -0.43608849 0.49901721 -0.32865784 -508.21804 0 1827400 -508.21804 -508.21804 0.0011314581 0.001556667 0.0012224607 0.0006152468 -508.21804 0 1827500 -508.21804 -508.21804 7.8494748e-06 1.2230969e-05 6.8056961e-06 4.5117596e-06 -508.21804 0 1827560 -508.21804 -508.21804 -3.675023e-08 -2.6993962e-08 -5.3921785e-08 -2.9334943e-08 -508.21804 0 Loop time of 1.0718 on 1 procs for 591 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.217839708 -508.218037543 -508.218037543 Force two-norm initial, final = 0.618436 5.38115e-11 Force max component initial, final = 0.429406 4.25525e-11 Final line search alpha, max atom move = 1 4.25525e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92283 | 0.92283 | 0.92283 | 0.0 | 86.10 Neigh | 0.04062 | 0.04062 | 0.04062 | 0.0 | 3.79 Comm | 0.021294 | 0.021294 | 0.021294 | 0.0 | 1.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.016928 | 0.016928 | 0.016928 | 0.0 | 1.58 Other | | 0.06999 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827560 -508.25924 -508.25924 115.36713 635.01579 -554.26268 265.34829 -508.25924 0 1827600 -508.25948 -508.25948 14.268507 9.1175283 -5.3738936 39.061887 -508.25948 0 1827700 -508.25951 -508.25951 -3.1037499 -4.3204707 -1.2032705 -3.7875083 -508.25951 0 1827800 -508.25951 -508.25951 -0.44046248 0.083390303 -0.69384713 -0.71093062 -508.25951 0 1827900 -508.25951 -508.25951 -0.096744492 -0.35944241 0.68058555 -0.61137661 -508.25951 0 1828000 -508.25951 -508.25951 -0.010545812 -0.01152082 -0.011747657 -0.0083689585 -508.25951 0 1828100 -508.25951 -508.25951 5.3860751e-05 -5.2769055e-05 -4.7666368e-05 0.00026201768 -508.25951 0 1828200 -508.25951 -508.25951 2.2699242e-06 3.0045124e-06 2.6703712e-06 1.134889e-06 -508.25951 0 1828300 -508.25951 -508.25951 1.0710359e-08 1.2797822e-08 2.4236869e-08 -4.903614e-09 -508.25951 0 1828400 -508.25951 -508.25951 -3.9632511e-09 2.8888879e-09 -9.3268158e-09 -5.4518253e-09 -508.25951 0 1828420 -508.25951 -508.25951 -4.6181937e-09 -5.267381e-09 -4.3584675e-09 -4.2287328e-09 -508.25951 0 Loop time of 1.58445 on 1 procs for 860 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259244471 -508.259513734 -508.259513734 Force two-norm initial, final = 0.697574 6.88896e-12 Force max component initial, final = 0.500977 4.15475e-12 Final line search alpha, max atom move = 1 4.15475e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 87.65 Neigh | 0.026699 | 0.026699 | 0.026699 | 0.0 | 1.69 Comm | 0.031851 | 0.031851 | 0.031851 | 0.0 | 2.01 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.07 Other | | 0.1358 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828420 -508.28248 -508.28248 88.076415 620.67615 -554.2676 197.8207 -508.28248 0 1828500 -508.2827 -508.2827 2.43414 9.8360418 -3.56957 1.0359483 -508.2827 0 1828600 -508.28271 -508.28271 1.6685041 1.804207 1.6463778 1.5549276 -508.28271 0 1828700 -508.28271 -508.28271 -0.0071215109 -0.0056876415 -0.0093115991 -0.0063652922 -508.28271 0 1828800 -508.28271 -508.28271 -8.5261283e-08 -2.5314784e-07 6.4778333e-09 -9.1138446e-09 -508.28271 0 1828900 -508.28271 -508.28271 8.9760062e-09 8.9831072e-09 1.1477904e-08 6.467007e-09 -508.28271 0 1828973 -508.28271 -508.28271 -1.2701386e-09 -2.1799762e-09 -2.229435e-10 -1.4074961e-09 -508.28271 0 Loop time of 1.34264 on 1 procs for 553 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 = -508.282482054 -508.282705188 -508.282705188 Force two-norm initial, final = 0.675134 4.1325e-12 Force max component initial, final = 0.489714 1.71963e-12 Final line search alpha, max atom move = 1 1.71963e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 87.97 Neigh | 0.011498 | 0.011498 | 0.011498 | 0.0 | 0.86 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 2.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Other | | 0.1183 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828973 -508.28472 -508.28472 9.5057104 561.0073 -556.34989 23.859716 -508.28472 0 1829000 -508.28487 -508.28487 1.2102305 8.6526856 -21.557536 16.535542 -508.28487 0 1829100 -508.28488 -508.28488 -12.10535 -20.681561 -10.3039 -5.3305881 -508.28488 0 1829200 -508.28488 -508.28488 -4.8777463 -3.993775 -5.8069049 -4.8325591 -508.28488 0 1829300 -508.28488 -508.28488 -1.6374361 -2.1027981 -1.8992091 -0.91030098 -508.28488 0 1829400 -508.28488 -508.28488 -0.012414436 -0.013611235 0.13351273 -0.15714481 -508.28488 0 1829500 -508.28488 -508.28488 0.013167723 -0.16205078 0.10692351 0.094630439 -508.28488 0 1829600 -508.28488 -508.28488 -0.030119295 0.10619653 -0.042530543 -0.15402387 -508.28488 0 1829700 -508.28488 -508.28488 -0.0046142242 -0.007899246 -0.001002011 -0.0049414157 -508.28488 0 1829800 -508.28488 -508.28488 -2.1876908e-05 -0.0001803457 0.00032722125 -0.00021250627 -508.28488 0 1829900 -508.28488 -508.28488 -1.0450094e-07 -9.4517467e-07 6.3696704e-07 -5.2951916e-09 -508.28488 0 1830000 -508.28488 -508.28488 2.0349287e-09 -3.2258126e-09 1.9271739e-08 -9.9411399e-09 -508.28488 0 1830015 -508.28488 -508.28488 -3.1899124e-09 8.7725595e-09 -1.7583088e-08 -7.5920829e-10 -508.28488 0 Loop time of 1.71564 on 1 procs for 1042 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.284716793 -508.284884022 -508.284884022 Force two-norm initial, final = 0.623848 1.56882e-11 Force max component initial, final = 0.44267 1.38783e-11 Final line search alpha, max atom move = 1 1.38783e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 86.38 Neigh | 0.063921 | 0.063921 | 0.063921 | 0.0 | 3.73 Comm | 0.033718 | 0.033718 | 0.033718 | 0.0 | 1.97 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Other | | 0.1346 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830015 -508.26384 -508.26384 -50.166375 503.02741 -558.87264 -94.653892 -508.26384 0 1830100 -508.26399 -508.26399 1.3602207 6.129359 0.13816045 -2.1868574 -508.26399 0 1830200 -508.26399 -508.26399 -0.19262909 -3.7761679 2.6323497 0.56593098 -508.26399 0 1830300 -508.26399 -508.26399 -0.26662228 1.3739864 -0.73874286 -1.4351104 -508.26399 0 1830400 -508.26399 -508.26399 -0.078693342 -0.088256201 -0.072957466 -0.074866358 -508.26399 0 1830500 -508.26399 -508.26399 -0.0040831557 -0.0081612002 0.0096395894 -0.013727856 -508.26399 0 1830600 -508.26399 -508.26399 0.00017355216 0.00025565059 0.00020882167 5.6184203e-05 -508.26399 0 1830700 -508.26399 -508.26399 8.1809098e-06 6.9915296e-06 6.9028156e-06 1.0648384e-05 -508.26399 0 1830800 -508.26399 -508.26399 5.7352772e-08 5.3897595e-08 5.8654134e-08 5.9506586e-08 -508.26399 0 1830895 -508.26399 -508.26399 -9.9184847e-10 1.4714607e-09 -1.1739365e-09 -3.2730696e-09 -508.26399 0 Loop time of 1.19827 on 1 procs for 880 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 = -508.263836498 -508.263988317 -508.263988317 Force two-norm initial, final = 0.598632 3.81746e-12 Force max component initial, final = 0.44099 2.58269e-12 Final line search alpha, max atom move = 1 2.58269e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 89.07 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 1.00 Comm | 0.028094 | 0.028094 | 0.028094 | 0.0 | 2.34 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.09 Other | | 0.08968 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830895 -508.21784 -508.21784 -55.132799 430.85457 -552.94406 -43.308909 -508.21784 0 1830900 -508.21806 -508.21806 -9.9708768 159.1267 -120.9016 -68.137723 -508.21806 0 1831000 -508.21808 -508.21808 -1.8009422 -2.9210996 -1.712645 -0.76908193 -508.21808 0 1831100 -508.21808 -508.21808 -0.49082528 0.18560737 0.51396413 -2.1720473 -508.21808 0 1831200 -508.21808 -508.21808 0.035904177 0.27635597 -0.21348001 0.044836566 -508.21808 0 1831300 -508.21808 -508.21808 -0.0013116813 -0.0036671576 -0.0066370118 0.0063691256 -508.21808 0 1831400 -508.21808 -508.21808 -6.9300742e-07 -2.6474308e-05 2.5092691e-05 -6.9740538e-07 -508.21808 0 1831500 -508.21808 -508.21808 -1.6098124e-08 -2.0894443e-08 -3.4371263e-08 6.9713343e-09 -508.21808 0 1831563 -508.21808 -508.21808 -1.2919315e-08 -1.0237087e-08 -1.2989002e-08 -1.5531857e-08 -508.21808 0 Loop time of 1.36449 on 1 procs for 668 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.217841389 -508.218083788 -508.218083788 Force two-norm initial, final = 0.558211 1.82839e-11 Force max component initial, final = 0.436297 1.22551e-11 Final line search alpha, max atom move = 1 1.22551e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 87.57 Neigh | 0.0071464 | 0.0071464 | 0.0071464 | 0.0 | 0.52 Comm | 0.033197 | 0.033197 | 0.033197 | 0.0 | 2.43 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.1283 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831563 -508.14545 -508.14545 -49.09088 280.87871 -538.4849 110.33355 -508.14545 0 1831600 -508.14591 -508.14591 3.0503275 6.8235585 7.0824002 -4.7549763 -508.14591 0 1831700 -508.14592 -508.14592 -2.1643383 -2.8757139 -0.53743627 -3.0798649 -508.14592 0 1831800 -508.14592 -508.14592 -0.076086924 0.38491727 -1.0403264 0.42714832 -508.14592 0 1831900 -508.14592 -508.14592 0.26535765 0.27150517 0.21616882 0.30839897 -508.14592 0 1832000 -508.14592 -508.14592 0.0040861558 -0.031365335 0.013663007 0.029960796 -508.14592 0 1832100 -508.14592 -508.14592 -0.00015224209 -6.6115518e-05 -0.00031100716 -7.9603583e-05 -508.14592 0 1832200 -508.14592 -508.14592 -8.6795379e-08 -3.329326e-07 2.7281103e-07 -2.0026456e-07 -508.14592 0 1832293 -508.14592 -508.14592 7.0534723e-09 2.6966689e-09 5.1975436e-09 1.3266204e-08 -508.14592 0 Loop time of 0.947464 on 1 procs for 730 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 = -508.145449641 -508.145916505 -508.145916505 Force two-norm initial, final = 0.498692 1.21535e-11 Force max component initial, final = 0.424878 1.04666e-11 Final line search alpha, max atom move = 1 1.04666e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85192 | 0.85192 | 0.85192 | 0.0 | 89.92 Neigh | 0.0089052 | 0.0089052 | 0.0089052 | 0.0 | 0.94 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.06485 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832293 -508.04637 -508.04637 -49.967795 64.299697 -510.14225 295.93917 -508.04637 0 1832300 -508.04706 -508.04706 1.3592206 -19.385352 -16.217774 39.680788 -508.04706 0 1832400 -508.04719 -508.04719 -0.15610072 -3.4565904 -4.018451 7.0067393 -508.04719 0 1832500 -508.04719 -508.04719 0.0089885517 0.0067337475 -0.024605027 0.044836935 -508.04719 0 1832600 -508.04719 -508.04719 0.0050707218 0.0043534031 0.0067288679 0.0041298945 -508.04719 0 1832700 -508.04719 -508.04719 -0.00010293589 -2.2733484e-05 -0.00015893867 -0.00012713551 -508.04719 0 1832800 -508.04719 -508.04719 -5.1024374e-08 -2.5241985e-08 -5.2901411e-08 -7.4929725e-08 -508.04719 0 1832838 -508.04719 -508.04719 4.8413674e-09 5.3702919e-09 2.5813787e-09 6.5724315e-09 -508.04719 0 Loop time of 1.17261 on 1 procs for 545 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046369616 -508.047189682 -508.047189682 Force two-norm initial, final = 0.489191 7.77291e-12 Force max component initial, final = 0.402513 5.18507e-12 Final line search alpha, max atom move = 1 5.18507e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96802 | 0.96802 | 0.96802 | 0.0 | 82.55 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 1.67 Comm | 0.043508 | 0.043508 | 0.043508 | 0.0 | 3.71 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.05 Other | | 0.1407 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832838 -507.92231 -507.92231 -12.771974 -134.79255 -442.91385 539.39048 -507.92231 0 1832900 -507.92386 -507.92386 -32.020828 -15.132159 -35.527329 -45.402998 -507.92386 0 1833000 -507.92393 -507.92393 -31.949328 -40.057569 -42.823474 -12.96694 -507.92393 0 1833100 -507.92394 -507.92394 1.3912443 -0.99895323 -2.4675461 7.6402324 -507.92394 0 1833200 -507.92394 -507.92394 -2.3775556 -1.382145 -2.6413335 -3.1091883 -507.92394 0 1833300 -507.92394 -507.92394 0.91107896 0.22071323 1.4805905 1.0319331 -507.92394 0 1833400 -507.92394 -507.92394 -0.18112284 -0.0061748797 -0.4535916 -0.083602035 -507.92394 0 1833500 -507.92394 -507.92394 0.12870968 -0.33269259 0.71173153 0.0070901105 -507.92394 0 1833600 -507.92394 -507.92394 0.26732006 0.55512664 0.11505267 0.13178087 -507.92394 0 1833700 -507.92394 -507.92394 0.0007886199 0.0041041783 0.0050037497 -0.0067420683 -507.92394 0 1833800 -507.92394 -507.92394 9.9190274e-06 1.5733537e-05 2.1277461e-05 -7.2539157e-06 -507.92394 0 1833900 -507.92394 -507.92394 -3.4244063e-08 -7.1326891e-08 -7.3017036e-08 4.1611738e-08 -507.92394 0 1833993 -507.92394 -507.92394 -3.9280314e-09 -1.8008165e-09 -5.1059769e-09 -4.8773006e-09 -507.92394 0 Loop time of 2.12637 on 1 procs for 1155 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 = -507.922312247 -507.923940277 -507.923940277 Force two-norm initial, final = 0.591912 1.07137e-11 Force max component initial, final = 0.425593 4.02958e-12 Final line search alpha, max atom move = 1 4.02958e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 75.60 Neigh | 0.28078 | 0.28078 | 0.28078 | 0.0 | 13.20 Comm | 0.046173 | 0.046173 | 0.046173 | 0.0 | 2.17 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.07 Other | | 0.1903 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 302 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 : 1833993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833993 -507.78083 -507.78083 131.83072 -199.37568 -310.59971 905.46754 -507.78083 0 1834000 -507.7837 -507.7837 229.54127 450.11436 -177.54723 416.05668 -507.7837 0 1834100 -507.78487 -507.78487 -5.9584319 -1.593676 -10.046304 -6.2353154 -507.78487 0 1834200 -507.78488 -507.78488 2.4354721 2.1116437 3.0976111 2.0971615 -507.78488 0 1834300 -507.78488 -507.78488 0.015630498 -0.17325593 0.13500637 0.08514105 -507.78488 0 1834400 -507.78488 -507.78488 0.0084078785 0.013398829 0.012791411 -0.00096660508 -507.78488 0 1834500 -507.78488 -507.78488 0.00022002314 8.7948205e-05 0.00018728166 0.00038483956 -507.78488 0 1834600 -507.78488 -507.78488 5.5918614e-07 1.8090806e-08 -3.0833006e-08 1.6903006e-06 -507.78488 0 1834700 -507.78488 -507.78488 4.1128365e-08 3.6464886e-07 -5.1784108e-07 2.7657732e-07 -507.78488 0 1834800 -507.78488 -507.78488 -3.0230693e-08 -1.6294334e-08 -5.5975134e-08 -1.8422612e-08 -507.78488 0 1834876 -507.78488 -507.78488 -5.2610548e-10 1.4417785e-10 8.645352e-10 -2.5870295e-09 -507.78488 0 Loop time of 1.73964 on 1 procs for 883 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.780832075 -507.784875789 -507.784875789 Force two-norm initial, final = 0.818565 2.73728e-12 Force max component initial, final = 0.714481 2.04103e-12 Final line search alpha, max atom move = 1 2.04103e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 85.10 Neigh | 0.056239 | 0.056239 | 0.056239 | 0.0 | 3.23 Comm | 0.042351 | 0.042351 | 0.042351 | 0.0 | 2.43 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.1593 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834876 -507.6393 -507.6393 289.60985 -220.50372 -169.08725 1258.4205 -507.6393 0 1834900 -507.64621 -507.64621 -83.168835 123.07031 -194.80691 -177.7699 -507.64621 0 1835000 -507.6471 -507.6471 -0.060153192 -0.50364644 -5.1937659 5.5169528 -507.6471 0 1835100 -507.64711 -507.64711 0.011889803 -0.14406988 -0.1230145 0.30275379 -507.64711 0 1835200 -507.64711 -507.64711 -0.0074576431 -0.0419233 0.038358999 -0.018808628 -507.64711 0 1835300 -507.64711 -507.64711 -0.0012397146 -0.00065858458 -0.0018200668 -0.0012404925 -507.64711 0 1835400 -507.64711 -507.64711 -5.2272986e-08 -4.5470793e-08 -1.1785437e-07 6.5062069e-09 -507.64711 0 1835500 -507.64711 -507.64711 5.4578039e-08 -1.4698371e-08 9.7994179e-08 8.043831e-08 -507.64711 0 1835600 -507.64711 -507.64711 4.3869624e-09 6.3752271e-09 4.9855058e-09 1.8001544e-09 -507.64711 0 1835625 -507.64711 -507.64711 -5.1733734e-09 -4.8402864e-09 -2.0385449e-09 -8.641289e-09 -507.64711 0 Loop time of 1.01404 on 1 procs for 749 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.639300356 -507.647111513 -507.647111513 Force two-norm initial, final = 1.07969 1.04509e-11 Force max component initial, final = 0.993226 6.8197e-12 Final line search alpha, max atom move = 1 6.8197e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87487 | 0.87487 | 0.87487 | 0.0 | 86.28 Neigh | 0.03397 | 0.03397 | 0.03397 | 0.0 | 3.35 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 2.24 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.08 Other | | 0.08154 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835625 -507.51256 -507.51256 210.59524 -394.01042 -159.13804 1184.9342 -507.51256 0 1835700 -507.51959 -507.51959 -1.0640383 27.432234 -9.4373866 -21.186962 -507.51959 0 1835800 -507.51976 -507.51976 -2.9653638 -3.4549506 0.34745615 -5.788597 -507.51976 0 1835900 -507.51976 -507.51976 -0.17074564 0.14300652 -0.9490371 0.29379366 -507.51976 0 1836000 -507.51976 -507.51976 0.0086631752 0.02182538 -0.01232882 0.016492966 -507.51976 0 1836100 -507.51976 -507.51976 5.1425203e-05 0.00024543815 -0.00031527675 0.00022411421 -507.51976 0 1836200 -507.51976 -507.51976 7.1864657e-06 -0.00013464186 0.00021662268 -6.0421425e-05 -507.51976 0 1836300 -507.51976 -507.51976 2.591729e-06 8.0481849e-07 -4.465103e-06 1.1435472e-05 -507.51976 0 1836398 -507.51976 -507.51976 4.0711506e-08 -1.3083429e-07 2.0596235e-07 4.7006464e-08 -507.51976 0 Loop time of 1.11727 on 1 procs for 773 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 = -507.512556014 -507.519763166 -507.519763166 Force two-norm initial, final = 1.05391 1.9883e-10 Force max component initial, final = 0.935663 1.62692e-10 Final line search alpha, max atom move = 1 1.62692e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8891 | 0.8891 | 0.8891 | 0.0 | 79.58 Neigh | 0.051527 | 0.051527 | 0.051527 | 0.0 | 4.61 Comm | 0.073143 | 0.073143 | 0.073143 | 0.0 | 6.55 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.08 Other | | 0.1025 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836398 -507.3971 -507.3971 103.82419 -531.1007 -147.31812 989.8914 -507.3971 0 1836400 -507.39744 -507.39744 439.32637 614.73474 455.02072 248.22366 -507.39744 0 1836500 -507.40255 -507.40255 -2.5998579 24.469778 -19.986707 -12.282644 -507.40255 0 1836600 -507.40257 -507.40257 -0.64438086 -0.75740422 -0.032759076 -1.1429793 -507.40257 0 1836700 -507.40257 -507.40257 -0.49061548 -0.77162921 0.24263016 -0.9428474 -507.40257 0 1836800 -507.40257 -507.40257 0.15972124 1.1507861 -0.39908751 -0.27253484 -507.40257 0 1836900 -507.40257 -507.40257 0.012480221 0.01496267 0.0098744923 0.012603502 -507.40257 0 1837000 -507.40257 -507.40257 4.7836211e-06 6.9713667e-06 7.687433e-06 -3.0793642e-07 -507.40257 0 1837100 -507.40257 -507.40257 3.7799304e-07 -8.4908695e-08 1.3758253e-06 -1.5693751e-07 -507.40257 0 1837200 -507.40257 -507.40257 -1.5178992e-08 -2.5274722e-08 -3.0565826e-08 1.0303573e-08 -507.40257 0 1837279 -507.40257 -507.40257 1.0186917e-08 1.0385727e-08 1.0610859e-08 9.5641648e-09 -507.40257 0 Loop time of 1.0702 on 1 procs for 881 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 = -507.39709816 -507.402574303 -507.402574303 Force two-norm initial, final = 0.946997 1.40977e-11 Force max component initial, final = 0.781996 8.3845e-12 Final line search alpha, max atom move = 1 8.3845e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92441 | 0.92441 | 0.92441 | 0.0 | 86.38 Neigh | 0.0254 | 0.0254 | 0.0254 | 0.0 | 2.37 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 2.48 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.09273 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 53 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 : 1837279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837279 -507.29235 -507.29235 15.393044 -620.49154 -125.02198 791.69264 -507.29235 0 1837300 -507.29594 -507.29594 -172.32635 -260.46865 56.294538 -312.80494 -507.29594 0 1837400 -507.29627 -507.29627 0.99481415 0.90135683 1.0949656 0.98811999 -507.29627 0 1837500 -507.29627 -507.29627 -0.93622659 -0.26185151 -1.5619282 -0.98490005 -507.29627 0 1837600 -507.29627 -507.29627 -0.2756111 -0.20564287 -0.2013192 -0.41987124 -507.29627 0 1837700 -507.29627 -507.29627 -0.00068965328 -0.002752407 0.00053942724 0.00014401992 -507.29627 0 1837800 -507.29627 -507.29627 0.00014595723 -3.6561905e-06 0.00052028915 -7.8761281e-05 -507.29627 0 1837900 -507.29627 -507.29627 7.6600624e-07 1.1194207e-06 8.1371763e-06 -6.9585783e-06 -507.29627 0 1838000 -507.29627 -507.29627 -2.0761184e-07 -4.2117217e-07 -2.110639e-07 9.4005444e-09 -507.29627 0 1838093 -507.29627 -507.29627 -2.6790645e-09 -2.8295154e-09 -4.6659764e-09 -5.4170177e-10 -507.29627 0 Loop time of 1.12268 on 1 procs for 814 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 = -507.29235009 -507.296268742 -507.296268742 Force two-norm initial, final = 0.843841 5.1264e-12 Force max component initial, final = 0.625658 3.68803e-12 Final line search alpha, max atom move = 1 3.68803e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9639 | 0.9639 | 0.9639 | 0.0 | 85.86 Neigh | 0.021357 | 0.021357 | 0.021357 | 0.0 | 1.90 Comm | 0.053158 | 0.053158 | 0.053158 | 0.0 | 4.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.08 Other | | 0.08322 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838093 -507.20007 -507.20007 -49.847021 -652.23195 -106.15285 608.84373 -507.20007 0 1838100 -507.202 -507.202 12.24951 20.563784 -81.620035 97.804781 -507.202 0 1838200 -507.2027 -507.2027 10.249364 -3.2047587 6.0297749 27.923075 -507.2027 0 1838300 -507.20271 -507.20271 -2.6505765 -1.9927416 -3.0074921 -2.9514958 -507.20271 0 1838400 -507.20271 -507.20271 -0.64369283 -1.216813 -0.6842465 -0.030018933 -507.20271 0 1838500 -507.20271 -507.20271 0.0031540656 -0.046703236 0.01295015 0.043215283 -507.20271 0 1838600 -507.20271 -507.20271 0.0054799395 0.010481433 -0.0059334559 0.011891842 -507.20271 0 1838700 -507.20271 -507.20271 5.4233985e-05 -0.0001494807 -0.00032705075 0.00063923341 -507.20271 0 1838800 -507.20271 -507.20271 1.604398e-05 1.9140439e-05 1.8951379e-05 1.0040123e-05 -507.20271 0 1838900 -507.20271 -507.20271 -5.7451799e-09 -7.3999346e-09 -6.0751586e-09 -3.7604464e-09 -507.20271 0 1839000 -507.20271 -507.20271 8.6597602e-09 9.8269792e-09 2.2456835e-08 -6.3045335e-09 -507.20271 0 1839009 -507.20271 -507.20271 -1.5051783e-09 -2.111067e-09 -6.8971876e-10 -1.7147492e-09 -507.20271 0 Loop time of 1.09394 on 1 procs for 916 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.200067379 -507.202713086 -507.202713086 Force two-norm initial, final = 0.743811 4.18156e-12 Force max component initial, final = 0.515603 1.66957e-12 Final line search alpha, max atom move = 1 1.66957e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95051 | 0.95051 | 0.95051 | 0.0 | 86.89 Neigh | 0.032315 | 0.032315 | 0.032315 | 0.0 | 2.95 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 2.55 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.09 Other | | 0.08209 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839009 -507.12251 -507.12251 -79.766074 -603.29045 -91.049405 455.04164 -507.12251 0 1839100 -507.12419 -507.12419 -32.253464 -62.350441 -20.180198 -14.229753 -507.12419 0 1839200 -507.1242 -507.1242 -2.1869311 -7.3117634 1.5851934 -0.83422324 -507.1242 0 1839300 -507.1242 -507.1242 -0.52115021 -2.5335771 1.5297735 -0.55964706 -507.1242 0 1839400 -507.1242 -507.1242 1.6967056 2.7274225 1.433364 0.92933036 -507.1242 0 1839500 -507.1242 -507.1242 0.0030978664 0.07778366 -0.067735774 -0.00075428663 -507.1242 0 1839600 -507.1242 -507.1242 2.762855e-05 -5.7395611e-05 1.3085352e-05 0.00012719591 -507.1242 0 1839700 -507.1242 -507.1242 1.3824955e-07 6.512588e-06 -1.8725755e-07 -5.9105818e-06 -507.1242 0 1839800 -507.1242 -507.1242 3.2771396e-08 7.3390202e-08 -3.7043455e-08 6.1967442e-08 -507.1242 0 1839837 -507.1242 -507.1242 -1.1740051e-08 -1.9586955e-08 2.432264e-09 -1.8065462e-08 -507.1242 0 Loop time of 1.16633 on 1 procs for 828 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 = -507.122513635 -507.124200533 -507.124200533 Force two-norm initial, final = 0.627678 2.94339e-11 Force max component initial, final = 0.477029 1.54932e-11 Final line search alpha, max atom move = 1 1.54932e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97889 | 0.97889 | 0.97889 | 0.0 | 83.93 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 1.63 Comm | 0.056146 | 0.056146 | 0.056146 | 0.0 | 4.81 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.024768 | 0.024768 | 0.024768 | 0.0 | 2.12 Other | | 0.0873 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 192.155 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839837 -507.0619 -507.0619 -70.331665 -468.44809 -78.673107 336.12621 -507.0619 0 1839900 -507.0629 -507.0629 -22.191486 -24.089551 -18.959012 -23.525894 -507.0629 0 1840000 -507.06291 -507.06291 -0.44220158 -0.40093082 -0.3611256 -0.56454834 -507.06291 0 1840100 -507.06291 -507.06291 -0.22368241 -0.4061884 -0.39455326 0.12969444 -507.06291 0 1840200 -507.06291 -507.06291 0.0017108303 0.0021556051 0.0018985216 0.001078364 -507.06291 0 1840236 -507.06291 -507.06291 6.199377e-05 8.3687954e-05 0.00013469104 -3.2397686e-05 -507.06291 0 Loop time of 0.512957 on 1 procs for 399 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 = -507.06189939 -507.062906935 -507.062906935 Force two-norm initial, final = 0.480768 5.55287e-07 Force max component initial, final = 0.370476 1.19759e-07 Final line search alpha, max atom move = 1 1.19759e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4318 | 0.4318 | 0.4318 | 0.0 | 84.18 Neigh | 0.030355 | 0.030355 | 0.030355 | 0.0 | 5.92 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.44 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.03778 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22294 ave 22294 max 22294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22294 Ave neighs/atom = 192.19 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840236 -507.01974 -507.01974 -36.557945 -277.62017 -74.039846 241.98618 -507.01974 0 1840300 -507.02026 -507.02026 1.8049135 -2.5349413 1.4394935 6.5101881 -507.02026 0 1840400 -507.02027 -507.02027 0.13471649 0.1596228 -0.025298598 0.26982527 -507.02027 0 1840500 -507.02027 -507.02027 0.0064229455 -6.2592933e-05 0.029009005 -0.0096775751 -507.02027 0 1840600 -507.02027 -507.02027 5.1671018e-05 5.1371703e-05 5.8541157e-05 4.5100193e-05 -507.02027 0 1840700 -507.02027 -507.02027 7.72741e-08 5.1338613e-08 1.3341913e-07 4.7064551e-08 -507.02027 0 1840792 -507.02027 -507.02027 2.2806788e-08 2.3186516e-09 2.1767018e-08 4.4334694e-08 -507.02027 0 Loop time of 0.69993 on 1 procs for 556 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.019741397 -507.020272412 -507.020272412 Force two-norm initial, final = 0.313997 3.98882e-11 Force max component initial, final = 0.219591 3.50673e-11 Final line search alpha, max atom move = 1 3.50673e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59175 | 0.59175 | 0.59175 | 0.0 | 84.54 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 2.78 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 2.56 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.07017 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840792 -506.99608 -506.99608 -12.829604 -106.79864 -78.754487 147.06432 -506.99608 0 1840800 -506.99623 -506.99623 54.166585 120.47806 53.681274 -11.65958 -506.99623 0 1840900 -506.99627 -506.99627 0.28533904 0.52711831 0.44700077 -0.11810196 -506.99627 0 1841000 -506.99627 -506.99627 0.05768943 0.15866774 0.1487552 -0.13435465 -506.99627 0 1841100 -506.99627 -506.99627 0.0038747064 0.030566862 -0.013449998 -0.005492745 -506.99627 0 1841200 -506.99627 -506.99627 -0.0043017079 -0.0067240981 -0.0064946793 0.00031365367 -506.99627 0 1841225 -506.99627 -506.99627 0.0019507058 0.0024518865 0.0016053435 0.0017948875 -506.99627 0 Loop time of 0.457831 on 1 procs for 433 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 = -506.996075455 -506.996269253 -506.996269253 Force two-norm initial, final = 0.168344 2.80666e-06 Force max component initial, final = 0.116338 1.93978e-06 Final line search alpha, max atom move = 1 1.93978e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39438 | 0.39438 | 0.39438 | 0.0 | 86.14 Neigh | 0.010749 | 0.010749 | 0.010749 | 0.0 | 2.35 Comm | 0.01299 | 0.01299 | 0.01299 | 0.0 | 2.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Other | | 0.03919 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841225 -506.98925 -506.98925 -7.6134906 -1.5478083 -63.291442 41.998778 -506.98925 0 1841300 -506.98927 -506.98927 -0.49320398 2.8763454 -9.798222 5.4422647 -506.98927 0 1841400 -506.98927 -506.98927 0.8072839 1.4939554 0.28412733 0.64376898 -506.98927 0 1841500 -506.98927 -506.98927 -0.028192951 0.17434818 -0.19771656 -0.061210473 -506.98927 0 1841600 -506.98927 -506.98927 0.03582451 -0.020209209 -0.036277547 0.16396029 -506.98927 0 1841700 -506.98927 -506.98927 0.00023293142 0.00024741065 0.00018457074 0.00026681288 -506.98927 0 1841800 -506.98927 -506.98927 -4.5776612e-07 -6.6965837e-07 -5.6774743e-07 -1.3589255e-07 -506.98927 0 1841900 -506.98927 -506.98927 -7.2611216e-09 1.3797211e-08 -1.9429268e-08 -1.6151308e-08 -506.98927 0 1841940 -506.98927 -506.98927 -8.4222295e-09 -6.1903031e-09 -5.3493622e-09 -1.3727023e-08 -506.98927 0 Loop time of 1.50804 on 1 procs for 715 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.989250059 -506.989270342 -506.989270342 Force two-norm initial, final = 0.0634857 1.36267e-11 Force max component initial, final = 0.0500719 1.08599e-11 Final line search alpha, max atom move = 1 1.08599e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 87.85 Neigh | 0.0055168 | 0.0055168 | 0.0055168 | 0.0 | 0.37 Comm | 0.053934 | 0.053934 | 0.053934 | 0.0 | 3.58 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.020894 | 0.020894 | 0.020894 | 0.0 | 1.39 Other | | 0.1028 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841940 -506.99851 -506.99851 4.1820069 108.91395 -32.843391 -63.524537 -506.99851 0 1842000 -506.99855 -506.99855 -5.1742262 -4.9946163 -3.7534425 -6.7746198 -506.99855 0 1842100 -506.99855 -506.99855 -0.75740418 -1.5488698 -0.72595986 0.0026170701 -506.99855 0 1842200 -506.99855 -506.99855 -0.29371856 -0.15324263 -0.41227528 -0.31563776 -506.99855 0 1842300 -506.99855 -506.99855 -0.019432274 -0.23266571 0.13456924 0.039799649 -506.99855 0 1842400 -506.99855 -506.99855 -0.010044571 0.053243863 -0.027649866 -0.055727709 -506.99855 0 1842500 -506.99855 -506.99855 0.00091385256 0.006618431 -0.0060774243 0.002200551 -506.99855 0 1842600 -506.99855 -506.99855 -1.6646068e-05 -0.00035740858 -0.00045231294 0.00075978332 -506.99855 0 1842667 -506.99855 -506.99855 -3.5218725e-08 -8.9924893e-08 -3.5355722e-06 3.5198409e-06 -506.99855 0 Loop time of 1.37965 on 1 procs for 727 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.998514392 -506.998550355 -506.998550355 Force two-norm initial, final = 0.106101 9.82987e-09 Force max component initial, final = 0.086167 2.79717e-09 Final line search alpha, max atom move = 1 2.79717e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 84.42 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 1.23 Comm | 0.057729 | 0.057729 | 0.057729 | 0.0 | 4.18 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1393 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842667 -507.02601 -507.02601 -2.6795662 199.14631 -12.996793 -194.18822 -507.02601 0 1842700 -507.02625 -507.02625 -1.9510924 31.50883 -82.599301 45.237194 -507.02625 0 1842800 -507.02628 -507.02628 0.72997845 0.3976196 2.9128211 -1.1205053 -507.02628 0 1842900 -507.02628 -507.02628 1.2406479 0.34304422 1.9365874 1.442312 -507.02628 0 1843000 -507.02628 -507.02628 0.88864121 1.3042464 0.44072069 0.92095657 -507.02628 0 1843100 -507.02628 -507.02628 -0.0021702236 -0.0032875245 -0.019619274 0.016396127 -507.02628 0 1843200 -507.02628 -507.02628 -8.0031441e-05 -0.00032001685 -2.9674754e-05 0.00010959728 -507.02628 0 1843300 -507.02628 -507.02628 -5.0462588e-06 -3.6066805e-06 -7.0170428e-06 -4.5150532e-06 -507.02628 0 1843400 -507.02628 -507.02628 -8.4228108e-08 1.6539408e-08 -1.1719639e-07 -1.5202734e-07 -507.02628 0 1843488 -507.02628 -507.02628 1.5077882e-09 6.7827062e-10 2.6724755e-09 1.1726183e-09 -507.02628 0 Loop time of 1.20129 on 1 procs for 821 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 = -507.026014885 -507.026280456 -507.026280456 Force two-norm initial, final = 0.230274 3.79663e-12 Force max component initial, final = 0.157549 2.11415e-12 Final line search alpha, max atom move = 1 2.11415e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 86.80 Neigh | 0.019202 | 0.019202 | 0.019202 | 0.0 | 1.60 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 2.11 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.08 Other | | 0.1128 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22278 ave 22278 max 22278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22278 Ave neighs/atom = 192.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843488 -507.07429 -507.07429 1.0681932 339.80155 -8.5419479 -328.05502 -507.07429 0 1843500 -507.07486 -507.07486 49.894531 196.57507 -55.524486 8.63301 -507.07486 0 1843600 -507.07498 -507.07498 -0.065594636 -1.9083174 -1.1446601 2.8561936 -507.07498 0 1843700 -507.07499 -507.07499 0.30716657 0.88082065 0.77324063 -0.73256157 -507.07499 0 1843800 -507.07499 -507.07499 -0.8111567 -1.9538352 -1.2272586 0.74762372 -507.07499 0 1843900 -507.07499 -507.07499 -0.018135282 0.066978998 -0.19462016 0.073235318 -507.07499 0 1844000 -507.07499 -507.07499 -0.00074943625 -0.0034683145 -0.0017789521 0.0029989579 -507.07499 0 1844100 -507.07499 -507.07499 -0.00054399449 0.00021884894 1.5315012e-05 -0.0018661474 -507.07499 0 1844200 -507.07499 -507.07499 -2.6453661e-06 -2.4204711e-06 -1.6410211e-06 -3.8746061e-06 -507.07499 0 1844300 -507.07499 -507.07499 -1.1055697e-08 -4.3626115e-07 -5.890511e-07 9.9214515e-07 -507.07499 0 1844400 -507.07499 -507.07499 -1.0210255e-09 -1.8720738e-09 -1.2836319e-09 9.2629304e-11 -507.07499 0 1844420 -507.07499 -507.07499 2.1993651e-09 4.3877769e-09 -5.7948587e-10 2.7898042e-09 -507.07499 0 Loop time of 1.21957 on 1 procs for 932 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 = -507.074286396 -507.07498567 -507.07498567 Force two-norm initial, final = 0.388902 4.52326e-12 Force max component initial, final = 0.268796 3.47004e-12 Final line search alpha, max atom move = 1 3.47004e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 88.31 Neigh | 0.013899 | 0.013899 | 0.013899 | 0.0 | 1.14 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 2.48 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.09 Other | | 0.09716 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22266 ave 22266 max 22266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22266 Ave neighs/atom = 191.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844420 -507.14391 -507.14391 13.326911 490.70926 5.9518631 -456.68039 -507.14391 0 1844500 -507.14515 -507.14515 19.855966 -8.5422365 11.511506 56.59863 -507.14515 0 1844600 -507.1452 -507.1452 0.73724036 5.9322913 -8.9416093 5.2210391 -507.1452 0 1844700 -507.1452 -507.1452 1.4202798 -0.59544653 4.8571822 -0.00089629112 -507.1452 0 1844800 -507.1452 -507.1452 -0.64675135 -0.41937143 -1.0696022 -0.45128044 -507.1452 0 1844900 -507.1452 -507.1452 -1.171303 -1.780332 -1.2056469 -0.5279301 -507.1452 0 1845000 -507.1452 -507.1452 -0.028753949 0.078721943 -0.0043244685 -0.16065932 -507.1452 0 1845100 -507.1452 -507.1452 -0.055355689 -0.023223373 -0.11159559 -0.031248106 -507.1452 0 1845200 -507.1452 -507.1452 0.00026871461 0.00062641758 0.00043603506 -0.00025630882 -507.1452 0 1845300 -507.1452 -507.1452 3.990927e-05 -1.3761863e-05 8.2670717e-05 5.0818956e-05 -507.1452 0 1845400 -507.1452 -507.1452 -3.9021642e-08 -1.2926166e-08 -7.2122141e-08 -3.2016619e-08 -507.1452 0 1845500 -507.1452 -507.1452 -9.8296628e-08 -1.433913e-07 9.5471802e-09 -1.6104577e-07 -507.1452 0 1845565 -507.1452 -507.1452 2.3145376e-09 3.3479077e-09 1.930904e-09 1.6648013e-09 -507.1452 0 Loop time of 1.46124 on 1 procs for 1145 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 = -507.143913559 -507.145199021 -507.145199021 Force two-norm initial, final = 0.54993 5.28516e-12 Force max component initial, final = 0.388106 2.64701e-12 Final line search alpha, max atom move = 1 2.64701e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 84.01 Neigh | 0.063243 | 0.063243 | 0.063243 | 0.0 | 4.33 Comm | 0.039968 | 0.039968 | 0.039968 | 0.0 | 2.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.09 Other | | 0.1289 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22286 ave 22286 max 22286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22286 Ave neighs/atom = 192.121 Neighbor list builds = 116 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 : 1845565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845565 -507.2337 -507.2337 14.877973 601.00548 27.292073 -583.66363 -507.2337 0 1845600 -507.23562 -507.23562 -76.883812 -158.82814 -25.660021 -46.16327 -507.23562 0 1845700 -507.23573 -507.23573 1.8230723 2.2388408 1.8514998 1.3788762 -507.23573 0 1845800 -507.23573 -507.23573 -0.39768271 1.6078679 -2.8858173 0.084901317 -507.23573 0 1845900 -507.23573 -507.23573 -0.00044269107 -0.0077954801 0.0041127635 0.0023546435 -507.23573 0 1846000 -507.23573 -507.23573 -1.4784626e-06 0.00054261028 -0.0004961867 -5.0858967e-05 -507.23573 0 1846100 -507.23573 -507.23573 1.9238947e-07 1.9900458e-07 2.3387187e-07 1.4429197e-07 -507.23573 0 1846182 -507.23573 -507.23573 -2.8310891e-10 -3.3064146e-09 1.0028517e-09 1.4542362e-09 -507.23573 0 Loop time of 0.817062 on 1 procs for 617 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 = -507.233704471 -507.235733079 -507.235733079 Force two-norm initial, final = 0.687974 5.7922e-12 Force max component initial, final = 0.475246 2.61352e-12 Final line search alpha, max atom move = 1 2.61352e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69926 | 0.69926 | 0.69926 | 0.0 | 85.58 Neigh | 0.030838 | 0.030838 | 0.030838 | 0.0 | 3.77 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.06451 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 59 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 : 1846182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846182 -507.34153 -507.34153 -11.56493 645.45048 47.749882 -727.89515 -507.34153 0 1846200 -507.34414 -507.34414 53.677175 -95.572701 131.51063 125.0936 -507.34414 0 1846300 -507.34454 -507.34454 -0.62514144 -6.2115945 1.1982099 3.1379603 -507.34454 0 1846400 -507.34454 -507.34454 -0.43193017 -1.4906015 -0.080218637 0.2750296 -507.34454 0 1846500 -507.34454 -507.34454 -0.048033927 -0.02570767 -0.016359775 -0.10203434 -507.34454 0 1846600 -507.34454 -507.34454 0.00037479255 0.00021289997 -0.00038170456 0.0012931822 -507.34454 0 1846700 -507.34454 -507.34454 3.7069808e-06 -3.9462925e-06 -3.8817945e-06 1.8949029e-05 -507.34454 0 1846800 -507.34454 -507.34454 4.4175636e-06 1.4203408e-06 4.2194217e-06 7.6129283e-06 -507.34454 0 1846900 -507.34454 -507.34454 6.4262933e-08 4.9225084e-08 4.3608451e-08 9.9955263e-08 -507.34454 0 1846970 -507.34454 -507.34454 -1.1050318e-09 -2.0124209e-09 -9.674714e-10 -3.3520304e-10 -507.34454 0 Loop time of 1.00828 on 1 procs for 788 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 = -507.341530151 -507.344539227 -507.344539227 Force two-norm initial, final = 0.802101 3.96233e-12 Force max component initial, final = 0.575456 1.59026e-12 Final line search alpha, max atom move = 1 1.59026e-12 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85929 | 0.85929 | 0.85929 | 0.0 | 85.22 Neigh | 0.040412 | 0.040412 | 0.040412 | 0.0 | 4.01 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 2.70 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.08027 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846970 -507.46518 -507.46518 -83.802125 613.17041 64.373707 -928.95049 -507.46518 0 1847000 -507.46931 -507.46931 12.566886 14.546914 21.316443 1.8373012 -507.46931 0 1847100 -507.46962 -507.46962 3.4410495 9.9182095 15.594873 -15.189934 -507.46962 0 1847200 -507.46963 -507.46963 1.9481394 1.1947503 3.181868 1.4677999 -507.46963 0 1847300 -507.46963 -507.46963 -1.4713126 -0.028911186 -3.450019 -0.93500759 -507.46963 0 1847400 -507.46963 -507.46963 0.36795527 0.52992352 0.26624295 0.30769935 -507.46963 0 1847500 -507.46963 -507.46963 0.0090516206 0.0011409544 0.013896969 0.012116939 -507.46963 0 1847600 -507.46963 -507.46963 4.328854e-05 0.00018744401 -0.00027298391 0.00021540552 -507.46963 0 1847700 -507.46963 -507.46963 3.0095522e-07 -9.8504727e-07 -8.9640908e-07 2.784322e-06 -507.46963 0 1847800 -507.46963 -507.46963 3.1724431e-09 2.7925468e-08 -6.0023039e-09 -1.2405835e-08 -507.46963 0 1847870 -507.46963 -507.46963 1.3337277e-09 -4.5066643e-10 -7.9762597e-10 5.2494754e-09 -507.46963 0 Loop time of 1.34071 on 1 procs for 900 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 = -507.465180276 -507.469627888 -507.469627888 Force two-norm initial, final = 0.921108 4.42995e-12 Force max component initial, final = 0.734216 4.14935e-12 Final line search alpha, max atom move = 1 4.14935e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 82.17 Neigh | 0.086793 | 0.086793 | 0.086793 | 0.0 | 6.47 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 2.44 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.08 Other | | 0.1183 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847870 -507.60352 -507.60352 -189.83941 527.91833 77.778659 -1175.2152 -507.60352 0 1847900 -507.60928 -507.60928 -21.301805 -80.466711 -14.043736 30.605032 -507.60928 0 1848000 -507.60978 -507.60978 9.7495779 25.826882 10.97393 -7.5520786 -507.60978 0 1848100 -507.60982 -507.60982 -3.0136146 -6.1969601 2.8505985 -5.6944823 -507.60982 0 1848200 -507.60982 -507.60982 -0.85439268 2.844903 -2.3969412 -3.0111399 -507.60982 0 1848300 -507.60982 -507.60982 -0.15002385 -0.23405538 -0.096481732 -0.11953445 -507.60982 0 1848400 -507.60982 -507.60982 0.0083915446 0.010574739 0.0065970977 0.0080027969 -507.60982 0 1848500 -507.60982 -507.60982 -0.00024344926 -0.00064107394 -6.514055e-05 -2.4133292e-05 -507.60982 0 1848600 -507.60982 -507.60982 3.4881275e-07 -2.300424e-08 9.8053945e-07 8.8903051e-08 -507.60982 0 1848606 -507.60982 -507.60982 3.7014408e-08 7.6716153e-08 -1.3019748e-07 1.6452455e-07 -507.60982 0 Loop time of 0.893548 on 1 procs for 736 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 = -507.6035181 -507.609819522 -507.609819522 Force two-norm initial, final = 1.0667 7.8206e-10 Force max component initial, final = 0.928561 1.77808e-10 Final line search alpha, max atom move = 1 1.77808e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7214 | 0.7214 | 0.7214 | 0.0 | 80.73 Neigh | 0.068603 | 0.068603 | 0.068603 | 0.0 | 7.68 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 3.09 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.07496 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22330 ave 22330 max 22330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22330 Ave neighs/atom = 192.5 Neighbor list builds = 128 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 : 1848606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848606 -507.75633 -507.75633 -296.04037 411.93821 75.026453 -1375.0858 -507.75633 0 1848700 -507.76423 -507.76423 10.381629 8.8945965 7.9475107 14.302779 -507.76423 0 1848800 -507.76428 -507.76428 -2.1627746 -3.1351176 -2.9758614 -0.3773448 -507.76428 0 1848900 -507.76428 -507.76428 -1.6539964 -2.6557423 -0.84903776 -1.4572091 -507.76428 0 1849000 -507.76428 -507.76428 -3.6401604 -2.5705447 -3.8985975 -4.4513389 -507.76428 0 1849100 -507.76428 -507.76428 0.039684667 -0.0038556572 0.010123992 0.11278567 -507.76428 0 1849200 -507.76428 -507.76428 0.019165835 0.028827442 0.020958829 0.0077112345 -507.76428 0 1849300 -507.76428 -507.76428 0.009143291 -0.00074939838 0.014392917 0.013786354 -507.76428 0 1849339 -507.76428 -507.76428 -0.0036376828 -0.0029665224 -0.012794865 0.0048483387 -507.76428 0 Loop time of 1.15591 on 1 procs for 733 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.756333883 -507.764283488 -507.764283488 Force two-norm initial, final = 1.18864 2.24916e-05 Force max component initial, final = 1.08606 1.01017e-05 Final line search alpha, max atom move = 1 1.01017e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99356 | 0.99356 | 0.99356 | 0.0 | 85.96 Neigh | 0.067111 | 0.067111 | 0.067111 | 0.0 | 5.81 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.06989 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849339 -507.92275 -507.92275 -392.40776 235.84884 50.473773 -1463.5459 -507.92275 0 1849400 -507.93042 -507.93042 70.793023 24.273305 144.76877 43.336991 -507.93042 0 1849500 -507.93078 -507.93078 -60.553308 -63.958016 -91.595411 -26.106498 -507.93078 0 1849600 -507.93083 -507.93083 -18.770665 -21.700424 -27.617045 -6.9945264 -507.93083 0 1849700 -507.93083 -507.93083 2.3122354 4.2162053 4.9106119 -2.1901108 -507.93083 0 1849800 -507.93083 -507.93083 0.27006812 -0.35384792 0.21612161 0.94793068 -507.93083 0 1849900 -507.93083 -507.93083 -0.034368913 0.014961979 -0.0055872445 -0.11248147 -507.93083 0 1850000 -507.93083 -507.93083 0.013478901 0.021404105 -0.04188375 0.060916347 -507.93083 0 1850100 -507.93083 -507.93083 -0.0002575223 0.0036206368 0.0032562449 -0.0076494485 -507.93083 0 1850200 -507.93083 -507.93083 -9.6106454e-08 6.3497824e-07 -9.9507922e-07 7.1781613e-08 -507.93083 0 1850300 -507.93083 -507.93083 -1.3082689e-08 8.0834599e-08 -3.1141127e-08 -8.8941539e-08 -507.93083 0 1850400 -507.93083 -507.93083 4.2523007e-10 3.1066952e-10 1.4279438e-09 -4.629231e-10 -507.93083 0 1850447 -507.93083 -507.93083 9.4524049e-10 -1.5441772e-09 3.0190923e-09 1.3608064e-09 -507.93083 0 Loop time of 1.61423 on 1 procs for 1108 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 = -507.922754796 -507.930833684 -507.930833684 Force two-norm initial, final = 1.22872 3.39753e-12 Force max component initial, final = 1.15544 2.38259e-12 Final line search alpha, max atom move = 1 2.38259e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 77.37 Neigh | 0.21195 | 0.21195 | 0.21195 | 0.0 | 13.13 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 2.88 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.07 Other | | 0.1056 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22402 ave 22402 max 22402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22402 Ave neighs/atom = 193.121 Neighbor list builds = 388 Dangerous builds = 268 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850447 -508.092 -508.092 -282.79773 168.31951 166.91638 -1183.6291 -508.092 0 1850500 -508.09614 -508.09614 29.568328 29.404518 19.575616 39.724851 -508.09614 0 1850600 -508.09632 -508.09632 2.3138877 2.2410717 2.2700198 2.4305716 -508.09632 0 1850700 -508.09633 -508.09633 -1.5289557 -4.6197321 1.3964447 -1.3635796 -508.09633 0 1850800 -508.09633 -508.09633 0.0019575138 -0.011874044 -0.030918223 0.048664808 -508.09633 0 1850900 -508.09633 -508.09633 -9.3650974e-07 -6.068484e-05 5.7993962e-05 -1.18652e-07 -508.09633 0 1851000 -508.09633 -508.09633 -1.899287e-08 -4.7607423e-08 -8.0099661e-09 -1.3612211e-09 -508.09633 0 1851100 -508.09633 -508.09633 7.995396e-09 1.008208e-08 5.4002047e-09 8.5039033e-09 -508.09633 0 1851123 -508.09633 -508.09633 -7.1360208e-10 3.0200722e-09 7.3859178e-09 -1.2546796e-08 -508.09633 0 Loop time of 0.851787 on 1 procs for 676 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 = -508.092002226 -508.096325256 -508.096325256 Force two-norm initial, final = 0.99674 1.18743e-11 Force max component initial, final = 0.934092 9.90344e-12 Final line search alpha, max atom move = 1 9.90344e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69357 | 0.69357 | 0.69357 | 0.0 | 81.42 Neigh | 0.070947 | 0.070947 | 0.070947 | 0.0 | 8.33 Comm | 0.023601 | 0.023601 | 0.023601 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.09 Other | | 0.06278 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851123 -508.24161 -508.24161 -211.63793 11.25478 293.44762 -939.6162 -508.24161 0 1851200 -508.24384 -508.24384 -11.444344 -17.503241 -23.468206 6.6384139 -508.24384 0 1851300 -508.24387 -508.24387 4.1826558 4.7387901 5.8558459 1.9533314 -508.24387 0 1851400 -508.24387 -508.24387 1.0836098 0.97468696 2.4489567 -0.17281429 -508.24387 0 1851500 -508.24387 -508.24387 -0.032863243 -0.15684326 0.29970108 -0.24144754 -508.24387 0 1851600 -508.24387 -508.24387 0.010442789 -0.009893971 0.0014491804 0.039773156 -508.24387 0 1851700 -508.24387 -508.24387 3.8419223e-07 -4.9122317e-07 1.8116496e-06 -1.6784974e-07 -508.24387 0 1851800 -508.24387 -508.24387 -3.2295093e-07 -3.5975752e-07 -2.9310225e-07 -3.1599302e-07 -508.24387 0 1851900 -508.24387 -508.24387 -3.6206683e-09 -3.1111409e-08 8.3006688e-09 1.1948736e-08 -508.24387 0 1851910 -508.24387 -508.24387 -5.4995173e-09 -2.2718096e-08 8.1268003e-09 -1.9072564e-09 -508.24387 0 Loop time of 1.72418 on 1 procs for 787 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.241614086 -508.243872907 -508.243872907 Force two-norm initial, final = 0.804864 1.91912e-11 Force max component initial, final = 0.741379 1.79226e-11 Final line search alpha, max atom move = 1 1.79226e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 81.02 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 6.16 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1601 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 126 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 : 1851910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851910 -508.36361 -508.36361 -263.13363 -282.91457 349.53789 -856.02421 -508.36361 0 1852000 -508.36533 -508.36533 4.2883006 2.0552543 9.3712537 1.4383937 -508.36533 0 1852100 -508.36534 -508.36534 -0.71810715 -0.22629068 -1.1884219 -0.73960888 -508.36534 0 1852200 -508.36534 -508.36534 0.33263476 0.76262279 -0.13348944 0.36877092 -508.36534 0 1852300 -508.36534 -508.36534 0.067275398 0.28934454 0.62477666 -0.71229501 -508.36534 0 1852400 -508.36534 -508.36534 0.0028127472 -0.00074786438 0.0085579524 0.00062815357 -508.36534 0 1852500 -508.36534 -508.36534 2.5610381e-07 3.0648978e-06 4.8233232e-06 -7.1199096e-06 -508.36534 0 1852600 -508.36534 -508.36534 -2.5099428e-08 -2.4300281e-08 -1.8750432e-08 -3.2247572e-08 -508.36534 0 1852683 -508.36534 -508.36534 1.3635838e-09 -1.2085442e-08 1.0426827e-08 5.7493662e-09 -508.36534 0 Loop time of 1.17092 on 1 procs for 773 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 = -508.363605626 -508.365338848 -508.365338848 Force two-norm initial, final = 0.782654 1.41095e-11 Force max component initial, final = 0.675342 9.53413e-12 Final line search alpha, max atom move = 1 9.53413e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95911 | 0.95911 | 0.95911 | 0.0 | 81.91 Neigh | 0.055914 | 0.055914 | 0.055914 | 0.0 | 4.78 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.14 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.07 Other | | 0.1298 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852683 -508.45603 -508.45603 -304.08401 -530.45762 377.03687 -758.83128 -508.45603 0 1852700 -508.45727 -508.45727 -56.176759 39.072781 -141.95895 -65.644105 -508.45727 0 1852800 -508.45744 -508.45744 -11.188077 -0.86015807 -30.239296 -2.4647769 -508.45744 0 1852900 -508.45745 -508.45745 0.3240049 0.21706984 0.23809833 0.51684655 -508.45745 0 1853000 -508.45745 -508.45745 0.0076914656 -0.031546295 0.041783109 0.012837583 -508.45745 0 1853073 -508.45745 -508.45745 0.0014246974 0.0069613829 0.00869684 -0.011384131 -508.45745 0 Loop time of 0.665232 on 1 procs for 390 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 = -508.456025037 -508.457447444 -508.457447444 Force two-norm initial, final = 0.802616 1.33496e-05 Force max component initial, final = 0.598577 8.98047e-06 Final line search alpha, max atom move = 1 8.98047e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54355 | 0.54355 | 0.54355 | 0.0 | 81.71 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 6.71 Comm | 0.037548 | 0.037548 | 0.037548 | 0.0 | 5.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.07 Other | | 0.03894 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853073 -508.51683 -508.51683 -258.51256 -634.71228 411.1499 -551.97531 -508.51683 0 1853100 -508.51764 -508.51764 -9.4175105 -52.693863 -12.446565 36.887897 -508.51764 0 1853200 -508.5177 -508.5177 1.4953009 3.5742393 -0.78698818 1.6986515 -508.5177 0 1853300 -508.5177 -508.5177 4.3700808 2.8339382 4.2767434 5.9995609 -508.5177 0 1853400 -508.5177 -508.5177 0.60889879 0.68534431 1.4071415 -0.26578943 -508.5177 0 1853500 -508.5177 -508.5177 0.095562876 0.20468444 -0.029261954 0.11126614 -508.5177 0 1853600 -508.5177 -508.5177 0.0023129838 -0.0021592411 0.0053516132 0.0037465794 -508.5177 0 1853700 -508.5177 -508.5177 0.002102796 0.0013424016 0.0018704995 0.0030954868 -508.5177 0 1853800 -508.5177 -508.5177 -9.3565772e-05 -8.9212445e-05 -9.2147181e-05 -9.933769e-05 -508.5177 0 1853900 -508.5177 -508.5177 -3.3296832e-09 -8.2931961e-09 -6.1928443e-09 4.4969909e-09 -508.5177 0 1854000 -508.5177 -508.5177 7.7193347e-09 5.8982048e-09 4.8627711e-09 1.2397028e-08 -508.5177 0 1854011 -508.5177 -508.5177 4.3442632e-09 4.8662675e-09 5.6589091e-09 2.5076129e-09 -508.5177 0 Loop time of 1.75928 on 1 procs for 938 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.516832905 -508.517698062 -508.517698062 Force two-norm initial, final = 0.746459 7.02423e-12 Force max component initial, final = 0.500585 4.4612e-12 Final line search alpha, max atom move = 1 4.4612e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 84.61 Neigh | 0.026068 | 0.026068 | 0.026068 | 0.0 | 1.48 Comm | 0.030528 | 0.030528 | 0.030528 | 0.0 | 1.74 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.06 Other | | 0.2128 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854011 -508.54385 -508.54385 -126.41098 -593.49886 463.73135 -249.46543 -508.54385 0 1854100 -508.54415 -508.54415 3.6357936 -2.240352 6.944888 6.2028449 -508.54415 0 1854200 -508.54415 -508.54415 0.29415963 0.350863 0.37319533 0.15842055 -508.54415 0 1854300 -508.54415 -508.54415 0.0029302725 0.010476512 0.0063461108 -0.0080318053 -508.54415 0 1854400 -508.54415 -508.54415 -2.2945187e-07 -1.7561753e-06 3.8570356e-07 6.821161e-07 -508.54415 0 1854500 -508.54415 -508.54415 7.3947123e-09 3.511616e-09 1.9288937e-09 1.6743627e-08 -508.54415 0 1854600 -508.54415 -508.54415 -5.794114e-09 -4.8120325e-09 -7.3264486e-09 -5.2438608e-09 -508.54415 0 1854603 -508.54415 -508.54415 -2.1233765e-09 -1.3249937e-09 4.991182e-10 -5.5442539e-09 -508.54415 0 Loop time of 0.905957 on 1 procs for 592 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 = -508.543854422 -508.544150668 -508.544150668 Force two-norm initial, final = 0.62788 5.21982e-12 Force max component initial, final = 0.468013 4.37202e-12 Final line search alpha, max atom move = 1 4.37202e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76785 | 0.76785 | 0.76785 | 0.0 | 84.76 Neigh | 0.029928 | 0.029928 | 0.029928 | 0.0 | 3.30 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 4.57 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.07 Other | | 0.06606 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854603 -508.53688 -508.53688 27.527922 -495.41565 526.79426 51.205156 -508.53688 0 1854700 -508.53701 -508.53701 1.7638847 5.2705163 -2.2514258 2.2725638 -508.53701 0 1854800 -508.53701 -508.53701 -0.12401976 0.023779038 -0.5731008 0.17726247 -508.53701 0 1854900 -508.53701 -508.53701 -0.085601434 0.18934021 -0.57226536 0.12612085 -508.53701 0 1855000 -508.53701 -508.53701 0.0071519282 0.023911835 0.023503471 -0.025959521 -508.53701 0 1855100 -508.53701 -508.53701 -1.6505238e-06 -8.4140923e-07 -1.7614051e-06 -2.3487572e-06 -508.53701 0 1855200 -508.53701 -508.53701 -1.9987918e-08 4.6380601e-08 -8.8532206e-08 -1.7812148e-08 -508.53701 0 1855300 -508.53701 -508.53701 1.3862969e-08 8.3675279e-09 1.5858206e-08 1.7363174e-08 -508.53701 0 1855317 -508.53701 -508.53701 -3.4506977e-09 -1.5323607e-09 -1.7976878e-09 -7.0220445e-09 -508.53701 0 Loop time of 0.702201 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.536877619 -508.537008551 -508.537008551 Force two-norm initial, final = 0.571938 6.00649e-12 Force max component initial, final = 0.415383 5.53696e-12 Final line search alpha, max atom move = 1 5.53696e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61167 | 0.61167 | 0.61167 | 0.0 | 87.11 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.90 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 2.88 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06313 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 12 Dangerous builds = 6 All done Total wall time: 0:41:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.9396 -1944.165 -1944.165 12870.149 -507.54872 0 100 -507.9356 -507.9356 -31.760855 -0.79841883 -17.053632 -77.430513 -507.9356 0 200 -507.93917 -507.93917 14.603754 23.742684 32.295909 -12.227332 -507.93917 0 300 -507.93942 -507.93942 -8.6534284 -7.0562924 -11.398366 -7.5056264 -507.93942 0 400 -508.14534 -508.14534 -535.88331 -249.92348 -453.75611 -903.97033 -508.14534 0 500 -508.57489 -508.57489 -0.89467023 369.90688 -177.56919 -195.0217 -508.57489 0 600 -508.64011 -508.64011 345.97751 300.90458 -287.32557 1024.3535 -508.64011 0 700 -508.65507 -508.65507 501.25419 516.78169 1008.2663 -21.285483 -508.65507 0 800 -508.6745 -508.6745 -197.28526 -192.21425 -188.88073 -210.7608 -508.6745 0 900 -508.67867 -508.67867 -24.778319 -11.91036 -15.30098 -47.123618 -508.67867 0 1000 -508.68022 -508.68022 -170.49076 -364.50178 -120.71606 -26.254443 -508.68022 0 1100 -508.68226 -508.68226 -30.85868 55.981653 -47.934318 -100.62337 -508.68226 0 1200 -508.68259 -508.68259 -25.999224 -47.289385 -18.385193 -12.323093 -508.68259 0 1300 -508.68269 -508.68269 -6.5533388 -7.0726271 -26.759555 14.172165 -508.68269 0 1400 -508.68275 -508.68275 16.403921 10.164604 -25.12466 64.171818 -508.68275 0 1500 -508.68284 -508.68284 -20.120443 -0.38103158 -39.069016 -20.911283 -508.68284 0 1600 -508.68287 -508.68287 -4.1253862 2.2838722 -18.134763 3.4747322 -508.68287 0 1700 -508.68289 -508.68289 0.55058231 -3.0628609 0.24544432 4.4691635 -508.68289 0 1800 -508.68289 -508.68289 0.64867606 0.41865092 0.68278162 0.84459563 -508.68289 0 1900 -508.6829 -508.6829 0.80996384 0.78745148 0.89178725 0.75065279 -508.6829 0 2000 -508.6829 -508.6829 0.54437328 0.96057726 1.8626518 -1.1901093 -508.6829 0 2100 -508.6829 -508.6829 -1.2061101 -1.0406445 -1.2252752 -1.3524106 -508.6829 0 2200 -508.6829 -508.6829 -0.38728966 -0.55024502 -0.3371804 -0.27444356 -508.6829 0 2300 -508.6829 -508.6829 -0.96047194 -0.79064669 -1.3847871 -0.70598205 -508.6829 0 2400 -508.6829 -508.6829 -0.32361063 -0.36686453 -0.36560797 -0.23835937 -508.6829 0 2434 -508.6829 -508.6829 0.00019289591 -0.0063280458 -0.013851837 0.02075857 -508.6829 0 Loop time of 3.60483 on 1 procs for 2434 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 = -507.548718207 -508.682896487 -508.682896487 Force two-norm initial, final = 11.5077 3.30546e-05 Force max component initial, final = 10.1439 1.63628e-05 Final line search alpha, max atom move = 1 1.63628e-05 Iterations, force evaluations = 2434 4870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.546 | 2.546 | 2.546 | 0.0 | 70.63 Neigh | 0.66615 | 0.66615 | 0.66615 | 0.0 | 18.48 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 4.11 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2442 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 1094 Dangerous builds = 728 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 -508.52597 -508.52597 317.868 -4346.0086 4454.89 844.72261 -508.52597 0 2500 -508.54366 -508.54366 103.82963 55.286405 71.971641 184.23084 -508.54366 0 2600 -508.5447 -508.5447 38.049007 48.856103 71.173018 -5.8820999 -508.5447 0 2700 -508.54499 -508.54499 33.683984 22.61686 9.4004762 69.034616 -508.54499 0 2800 -508.54517 -508.54517 9.6060396 12.345722 7.7875536 8.6848432 -508.54517 0 2900 -508.54535 -508.54535 -19.89763 -12.334555 -22.86903 -24.489303 -508.54535 0 3000 -508.54541 -508.54541 -19.836595 -46.561265 -32.308263 19.359742 -508.54541 0 3100 -508.54544 -508.54544 11.075931 -3.2388941 2.3247217 34.141966 -508.54544 0 3200 -508.54546 -508.54546 6.8477346 -26.373091 0.90350817 46.012787 -508.54546 0 3300 -508.54547 -508.54547 -3.3845396 0.02631292 2.0257903 -12.205722 -508.54547 0 3400 -508.54547 -508.54547 -0.5793768 -1.1314839 -0.48229019 -0.12435635 -508.54547 0 3500 -508.54547 -508.54547 0.22048795 -1.0209203 1.2180013 0.46438292 -508.54547 0 3600 -508.54547 -508.54547 1.1499466 1.0610012 1.6422302 0.7466083 -508.54547 0 3700 -508.54547 -508.54547 0.064472076 0.016555346 0.085472299 0.091388582 -508.54547 0 3800 -508.54547 -508.54547 0.051024691 0.23913112 0.036849822 -0.12290686 -508.54547 0 3900 -508.54547 -508.54547 -0.069414741 -0.068322902 -0.076777027 -0.063144294 -508.54547 0 4000 -508.54547 -508.54547 0.072440279 0.06738101 0.11342591 0.036513914 -508.54547 0 4100 -508.54547 -508.54547 0.0028639711 0.0010025428 -0.0043632056 0.011952576 -508.54547 0 4200 -508.54547 -508.54547 -1.6485907e-05 0.0010459238 -0.0010981673 2.7857703e-06 -508.54547 0 4300 -508.54547 -508.54547 6.8876474e-06 6.7204726e-06 6.9742325e-06 6.9682371e-06 -508.54547 0 4400 -508.54547 -508.54547 5.4413278e-08 -1.0372084e-06 8.9849519e-07 3.0195309e-07 -508.54547 0 4500 -508.54547 -508.54547 1.3361732e-07 -4.4277669e-08 1.8519267e-07 2.5993697e-07 -508.54547 0 4600 -508.54547 -508.54547 -2.3725155e-09 -1.7294436e-09 1.7191294e-09 -7.1072324e-09 -508.54547 0 4686 -508.54547 -508.54547 2.2756513e-09 4.2879551e-08 -1.847582e-08 -1.7576777e-08 -508.54547 0 Loop time of 4.67083 on 1 procs for 2252 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.525968454 -508.545467971 -508.545467971 Force two-norm initial, final = 4.95576 4.01076e-11 Force max component initial, final = 3.51195 3.38895e-11 Final line search alpha, max atom move = 1 3.38895e-11 Iterations, force evaluations = 2252 4504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5108 | 3.5108 | 3.5108 | 0.0 | 75.16 Neigh | 0.61676 | 0.61676 | 0.61676 | 0.0 | 13.20 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 3.14 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.396 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 754 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -508.54502 -508.54502 1.6952353 -82.662262 84.716443 3.0315255 -508.54502 0 4700 -508.54503 -508.54503 -0.50208462 -0.52798395 -0.41674713 -0.56152279 -508.54503 0 4800 -508.54503 -508.54503 -0.10314725 0.048191815 -0.2352216 -0.12241198 -508.54503 0 4900 -508.54503 -508.54503 -0.00049680589 0.0020755937 0.0016874605 -0.0052534719 -508.54503 0 5000 -508.54503 -508.54503 2.3531347e-05 1.9309865e-05 1.9857299e-05 3.1426879e-05 -508.54503 0 5100 -508.54503 -508.54503 -2.0183688e-08 7.1997637e-08 -1.317744e-08 -1.1937126e-07 -508.54503 0 5155 -508.54503 -508.54503 1.1534138e-08 7.9099399e-09 8.3466994e-09 1.8345774e-08 -508.54503 0 Loop time of 0.925426 on 1 procs for 469 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.545022312 -508.545025773 -508.545025773 Force two-norm initial, final = 0.093405 2.07018e-11 Force max component initial, final = 0.0667995 1.44658e-11 Final line search alpha, max atom move = 1 1.44658e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81692 | 0.81692 | 0.81692 | 0.0 | 88.27 Neigh | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.14 Comm | 0.028525 | 0.028525 | 0.028525 | 0.0 | 3.08 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.05 Other | | 0.0781 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5155 -508.5437 -508.5437 5.5010866 -80.087961 86.394902 10.196319 -508.5437 0 5200 -508.54371 -508.54371 0.0073506198 0.90504563 -0.20449895 -0.67849482 -508.54371 0 5300 -508.54371 -508.54371 0.00077820319 0.01130593 -0.025681772 0.016710452 -508.54371 0 5400 -508.54371 -508.54371 -0.020617296 -0.031232088 -0.004191207 -0.026428592 -508.54371 0 5500 -508.54371 -508.54371 0.00077661227 0.001072452 0.0010469784 0.00021040644 -508.54371 0 5600 -508.54371 -508.54371 4.4328021e-08 -3.9366197e-07 -4.2736228e-07 9.5400831e-07 -508.54371 0 5698 -508.54371 -508.54371 -6.0665319e-09 -7.954876e-09 -1.0119971e-08 -1.2474864e-10 -508.54371 0 Loop time of 0.720685 on 1 procs for 543 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.543702503 -508.543706065 -508.543706065 Force two-norm initial, final = 0.0932926 1.04162e-11 Force max component initial, final = 0.0681231 7.97936e-12 Final line search alpha, max atom move = 1 7.97936e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6566 | 0.6566 | 0.6566 | 0.0 | 91.11 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.04771 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5698 -508.54152 -508.54152 9.0611682 -77.682583 88.051272 16.814815 -508.54152 0 5700 -508.54152 -508.54152 -0.63843491 3.2639856 -3.0657362 -2.1135542 -508.54152 0 5800 -508.54152 -508.54152 -0.41980489 -0.36712919 0.0068137902 -0.89909928 -508.54152 0 5900 -508.54152 -508.54152 0.0032672511 0.02066242 0.0031468318 -0.014007498 -508.54152 0 6000 -508.54152 -508.54152 3.8027707e-05 2.9879059e-05 -5.0232944e-05 0.00013443701 -508.54152 0 6100 -508.54152 -508.54152 -1.7961319e-06 -1.9311266e-05 -2.231596e-05 3.623883e-05 -508.54152 0 6200 -508.54152 -508.54152 -2.4209236e-09 2.2875441e-08 -3.6350947e-08 6.2127351e-09 -508.54152 0 6227 -508.54152 -508.54152 2.0576719e-09 2.5626208e-10 1.2283637e-09 4.6883901e-09 -508.54152 0 Loop time of 1.00029 on 1 procs for 529 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 = -508.541516169 -508.541520019 -508.541520019 Force two-norm initial, final = 0.0936114 4.98814e-12 Force max component initial, final = 0.0694293 3.69685e-12 Final line search alpha, max atom move = 1 3.69685e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90768 | 0.90768 | 0.90768 | 0.0 | 90.74 Neigh | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.14 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.07574 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6227 -508.53848 -508.53848 12.347078 -75.480481 89.675289 22.846425 -508.53848 0 6300 -508.53848 -508.53848 -0.7439356 -1.7783343 0.1114368 -0.56490932 -508.53848 0 6400 -508.53848 -508.53848 -0.25759841 0.31996887 -0.48365666 -0.60910743 -508.53848 0 6500 -508.53848 -508.53848 -0.058213683 -0.019925851 -0.075096731 -0.079618466 -508.53848 0 6600 -508.53848 -508.53848 0.0020077381 0.0028259827 0.0011758596 0.0020213721 -508.53848 0 6630 -508.53848 -508.53848 1.3504431e-05 1.3382047e-05 -1.5672757e-05 4.2804003e-05 -508.53848 0 Loop time of 0.460106 on 1 procs for 403 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 = -508.538475525 -508.538479794 -508.538479794 Force two-norm initial, final = 0.0942768 9.46441e-07 Force max component initial, final = 0.0707103 2.33461e-07 Final line search alpha, max atom move = 1 2.33461e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38285 | 0.38285 | 0.38285 | 0.0 | 83.21 Neigh | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.53 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 2.39 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.08 Other | | 0.04957 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6630 -508.53459 -508.53459 15.338579 -73.507484 91.256788 28.266433 -508.53459 0 6700 -508.5346 -508.5346 -1.1834857 -0.41839877 -2.4925831 -0.6394751 -508.5346 0 6800 -508.5346 -508.5346 -0.45029878 -0.74540083 0.062478208 -0.66797373 -508.5346 0 6900 -508.5346 -508.5346 -0.054018763 -0.04736362 -0.075091195 -0.039601475 -508.5346 0 7000 -508.5346 -508.5346 -0.0037870006 -0.071695479 0.051746541 0.0085879357 -508.5346 0 7100 -508.5346 -508.5346 -1.4621255e-05 -0.00011262536 3.6345783e-05 3.2415812e-05 -508.5346 0 7200 -508.5346 -508.5346 -5.6201278e-08 -1.1593934e-07 2.463581e-07 -2.990226e-07 -508.5346 0 7300 -508.5346 -508.5346 1.6879005e-08 8.7952292e-09 3.0214147e-08 1.1627638e-08 -508.5346 0 7306 -508.5346 -508.5346 1.3089092e-09 6.3963432e-10 1.7836249e-09 1.5034683e-09 -508.5346 0 Loop time of 1.08616 on 1 procs for 676 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.534593621 -508.53459838 -508.53459838 Force two-norm initial, final = 0.0951993 4.54433e-12 Force max component initial, final = 0.0719578 1.40638e-12 Final line search alpha, max atom move = 1 1.40638e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97932 | 0.97932 | 0.97932 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031634 | 0.031634 | 0.031634 | 0.0 | 2.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.07438 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7306 -508.52988 -508.52988 18.024219 -71.77991 92.785736 33.06683 -508.52988 0 7400 -508.52989 -508.52989 -0.071893022 0.39204038 0.053333258 -0.6610527 -508.52989 0 7500 -508.52989 -508.52989 -0.00060851348 0.00081967073 -0.0031967889 0.00055157776 -508.52989 0 7600 -508.52989 -508.52989 -0.00096655187 -0.0014001404 0.0010629644 -0.0025624796 -508.52989 0 7700 -508.52989 -508.52989 0.00013879612 8.4024327e-05 0.00019150105 0.000140863 -508.52989 0 7800 -508.52989 -508.52989 -8.0589773e-08 -1.7323205e-07 -1.7031444e-10 -6.8366956e-08 -508.52989 0 7825 -508.52989 -508.52989 7.844119e-10 -7.9062524e-10 6.3127087e-10 2.5125901e-09 -508.52989 0 Loop time of 1.24151 on 1 procs for 519 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 = -508.529884227 -508.529889503 -508.529889503 Force two-norm initial, final = 0.0962933 3.41814e-12 Force max component initial, final = 0.073164 1.98125e-12 Final line search alpha, max atom move = 1 1.98125e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042089 | 0.042089 | 0.042089 | 0.0 | 3.39 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.1392 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7825 -508.52436 -508.52436 20.401929 -70.303477 94.252041 37.257223 -508.52436 0 7900 -508.52437 -508.52437 0.00407523 -0.12094043 0.046348306 0.08681781 -508.52437 0 8000 -508.52437 -508.52437 0.00045536623 -8.8008553e-05 0.00045279416 0.0010013131 -508.52437 0 8100 -508.52437 -508.52437 0.00011873762 0.00012708978 8.0840268e-05 0.00014828281 -508.52437 0 8200 -508.52437 -508.52437 6.4370725e-06 6.2769642e-06 6.2040691e-06 6.8301843e-06 -508.52437 0 8300 -508.52437 -508.52437 3.8492179e-10 6.6073859e-10 9.3821466e-10 -4.4418787e-10 -508.52437 0 Loop time of 0.769391 on 1 procs for 475 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 = -508.524361804 -508.524367583 -508.524367583 Force two-norm initial, final = 0.0974822 2.25912e-12 Force max component initial, final = 0.074321 7.39792e-13 Final line search alpha, max atom move = 1 7.39792e-13 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70787 | 0.70787 | 0.70787 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 1.86 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.07 Other | | 0.04664 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8300 -508.51804 -508.51804 22.478977 -69.072727 95.645642 40.864014 -508.51804 0 8400 -508.51805 -508.51805 -0.26694506 -0.43138079 -0.29324711 -0.07620728 -508.51805 0 8500 -508.51805 -508.51805 -0.20608499 -0.081718751 -0.17355159 -0.36298464 -508.51805 0 8600 -508.51805 -508.51805 -0.12658905 0.0058554048 -0.041177303 -0.34444525 -508.51805 0 8700 -508.51805 -508.51805 -0.0011334638 -0.0022164903 -0.00010254796 -0.0010813533 -508.51805 0 8800 -508.51805 -508.51805 -5.7816651e-06 9.2694253e-06 1.1987128e-05 -3.8601548e-05 -508.51805 0 8900 -508.51805 -508.51805 9.1976831e-09 9.4392135e-09 2.2590653e-08 -4.4368171e-09 -508.51805 0 9000 -508.51805 -508.51805 -8.861438e-10 -8.2406438e-09 4.8332894e-09 7.4892295e-10 -508.51805 0 9009 -508.51805 -508.51805 -3.3152145e-10 -4.4284526e-09 1.2532326e-08 -9.0984377e-09 -508.51805 0 Loop time of 0.761496 on 1 procs for 709 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 = -508.51804153 -508.51804777 -508.51804777 Force two-norm initial, final = 0.0987021 1.29025e-11 Force max component initial, final = 0.0754208 9.88199e-12 Final line search alpha, max atom move = 1 9.88199e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67637 | 0.67637 | 0.67637 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 2.60 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.10 Other | | 0.06446 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9009 -508.51094 -508.51094 24.271825 -68.070566 96.956366 43.929675 -508.51094 0 9100 -508.51095 -508.51095 -0.020335551 -0.031383662 0.00068463858 -0.030307631 -508.51095 0 9200 -508.51095 -508.51095 -0.033486123 -0.018432188 -0.048809177 -0.033217003 -508.51095 0 9300 -508.51095 -508.51095 0.00029492452 0.00037227281 0.00020507185 0.00030742891 -508.51095 0 9400 -508.51095 -508.51095 4.2792777e-07 2.124026e-05 -6.0462055e-06 -1.3910272e-05 -508.51095 0 9500 -508.51095 -508.51095 1.2476653e-09 6.0085628e-09 -6.3681895e-09 4.1026226e-09 -508.51095 0 9577 -508.51095 -508.51095 -2.0502282e-09 -8.0772909e-09 5.5693973e-09 -3.6427911e-09 -508.51095 0 Loop time of 0.564906 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510939416 -508.510946062 -508.510946062 Force two-norm initial, final = 0.0999022 1.0642e-11 Force max component initial, final = 0.0764553 6.36972e-12 Final line search alpha, max atom move = 1 6.36972e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49849 | 0.49849 | 0.49849 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.10 Other | | 0.04997 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9577 -508.50307 -508.50307 25.806431 -67.267437 98.174055 46.512676 -508.50307 0 9600 -508.50308 -508.50308 -0.50787202 0.83866293 -0.74800017 -1.6142788 -508.50308 0 9700 -508.50308 -508.50308 0.071643524 -0.098657781 -0.012153683 0.32574204 -508.50308 0 9800 -508.50308 -508.50308 0.0017900257 0.0015270582 0.0021332747 0.0017097441 -508.50308 0 9900 -508.50308 -508.50308 -4.5058172e-07 -0.0001332104 0.00025093895 -0.0001190803 -508.50308 0 10000 -508.50308 -508.50308 5.914382e-07 2.752797e-07 5.5312518e-07 9.4590972e-07 -508.50308 0 10100 -508.50308 -508.50308 4.1872119e-09 4.671447e-09 2.5397438e-09 5.3504448e-09 -508.50308 0 10176 -508.50308 -508.50308 -2.1070944e-09 -1.9445674e-09 -5.4478275e-09 1.0711117e-09 -508.50308 0 Loop time of 0.939142 on 1 procs for 599 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 = -508.503072499 -508.503079488 -508.503079488 Force two-norm initial, final = 0.101045 6.28193e-12 Force max component initial, final = 0.0774165 4.29584e-12 Final line search alpha, max atom move = 1 4.29584e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84038 | 0.84038 | 0.84038 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 3.68 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.06341 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10176 -508.49446 -508.49446 27.117008 -66.621766 99.28834 48.68445 -508.49446 0 10200 -508.49447 -508.49447 0.26317551 0.65277911 0.14220166 -0.0054542331 -508.49447 0 10281 -508.49447 -508.49447 -0.28928302 -0.13851124 -0.25310819 -0.47622962 -508.49447 0 Loop time of 0.126333 on 1 procs for 105 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.494459109 -508.494466379 -508.494466379 Force two-norm initial, final = 0.102102 0.000451416 Force max component initial, final = 0.0782964 0.000375544 Final line search alpha, max atom move = 1 0.000375544 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10952 | 0.10952 | 0.10952 | 0.0 | 86.69 Neigh | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 1.03 Comm | 0.0035074 | 0.0035074 | 0.0035074 | 0.0 | 2.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.11 Other | | 0.01185 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10281 -508.48512 -508.48512 27.956684 -66.218348 100.03597 50.052427 -508.48512 0 10300 -508.48513 -508.48513 0.0039676241 0.220946 0.60178434 -0.81082747 -508.48513 0 10400 -508.48513 -508.48513 -0.026855724 -0.078890243 -0.023071071 0.021394142 -508.48513 0 10500 -508.48513 -508.48513 -0.00014474593 0.00032552229 -0.00051411493 -0.00024564516 -508.48513 0 10600 -508.48513 -508.48513 2.0367351e-07 1.4924861e-07 2.876865e-07 1.7408542e-07 -508.48513 0 10700 -508.48513 -508.48513 3.3796778e-09 -4.9305406e-09 5.6988745e-09 9.3706996e-09 -508.48513 0 10800 -508.48513 -508.48513 -5.5121793e-09 -4.9778771e-09 -4.9241817e-09 -6.6344791e-09 -508.48513 0 10836 -508.48513 -508.48513 4.9912748e-10 2.8193106e-10 9.4660555e-10 2.6884584e-10 -508.48513 0 Loop time of 0.98601 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 = energy tolerance Energy initial, next-to-last, final = -508.485119229 -508.485126714 -508.485126714 Force two-norm initial, final = 0.102816 1.58573e-12 Force max component initial, final = 0.0788871 7.46461e-13 Final line search alpha, max atom move = 1 7.46461e-13 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83302 | 0.83302 | 0.83302 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 1.94 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.133 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10836 -508.47507 -508.47507 29.242415 -65.576807 101.16529 52.138758 -508.47507 0 10900 -508.47508 -508.47508 -1.4968421 -1.6923831 -1.9275948 -0.87054837 -508.47508 0 11000 -508.47508 -508.47508 0.20074057 -0.11721797 0.30045775 0.41898193 -508.47508 0 11100 -508.47508 -508.47508 -0.25240625 -0.12560087 -0.1487506 -0.4828673 -508.47508 0 11200 -508.47508 -508.47508 -0.00040723607 0.032619894 -0.078137334 0.044295731 -508.47508 0 11300 -508.47508 -508.47508 0.00023782563 -0.0022247151 0.010244 -0.0073058085 -508.47508 0 11400 -508.47508 -508.47508 -4.0309785e-06 9.76462e-06 -4.1774245e-05 1.9916689e-05 -508.47508 0 11500 -508.47508 -508.47508 2.0869473e-06 1.0795503e-06 2.8074298e-06 2.3738619e-06 -508.47508 0 11600 -508.47508 -508.47508 -1.070491e-08 -4.1393301e-09 -2.9904221e-08 1.928822e-09 -508.47508 0 11663 -508.47508 -508.47508 5.8531445e-09 4.6881133e-09 4.4987794e-09 8.3725408e-09 -508.47508 0 Loop time of 1.30272 on 1 procs for 827 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 = -508.475074748 -508.47508247 -508.47508247 Force two-norm initial, final = 0.103895 8.46832e-12 Force max component initial, final = 0.079779 6.6026e-12 Final line search alpha, max atom move = 1 6.6026e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 86.82 Neigh | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.10 Comm | 0.029144 | 0.029144 | 0.029144 | 0.0 | 2.24 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.08 Other | | 0.14 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11663 -508.46435 -508.46435 30.160645 -65.037159 101.90394 53.615155 -508.46435 0 11700 -508.46436 -508.46436 -0.13762592 0.37881006 -0.024725671 -0.76696214 -508.46436 0 11800 -508.46436 -508.46436 -0.0044217397 -0.053505597 -0.028302744 0.068543122 -508.46436 0 11900 -508.46436 -508.46436 2.6560543e-05 0.00014564599 6.9233872e-06 -7.288775e-05 -508.46436 0 12000 -508.46436 -508.46436 -8.2128206e-07 -1.4050107e-06 -6.3011849e-07 -4.2871699e-07 -508.46436 0 12056 -508.46436 -508.46436 2.6778318e-07 2.4000662e-07 2.9068788e-07 2.7265505e-07 -508.46436 0 Loop time of 0.922546 on 1 procs for 393 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 = -508.464350185 -508.464358108 -508.464358108 Force two-norm initial, final = 0.104609 3.74912e-10 Force max component initial, final = 0.0803628 2.29234e-10 Final line search alpha, max atom move = 1 2.29234e-10 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80912 | 0.80912 | 0.80912 | 0.0 | 87.70 Neigh | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.15 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 4.48 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Other | | 0.07014 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12056 -508.45297 -508.45297 31.050549 -64.38142 102.47267 55.060401 -508.45297 0 12100 -508.45298 -508.45298 -3.5092765 -1.0474732 -0.56965138 -8.9107049 -508.45298 0 12200 -508.45298 -508.45298 -0.06093613 0.5198746 -0.54689589 -0.1557871 -508.45298 0 12300 -508.45298 -508.45298 -0.10291325 0.068643968 -0.25736355 -0.12002017 -508.45298 0 12400 -508.45298 -508.45298 -0.0343666 -0.021704035 -0.051686426 -0.029709339 -508.45298 0 12500 -508.45298 -508.45298 -1.1751992e-08 -2.5569696e-05 4.097202e-05 -1.543758e-05 -508.45298 0 12600 -508.45298 -508.45298 1.638723e-07 7.9858102e-08 2.465959e-07 1.6516288e-07 -508.45298 0 12700 -508.45298 -508.45298 -6.0256417e-09 8.9543817e-09 -2.1616115e-08 -5.4151919e-09 -508.45298 0 12770 -508.45298 -508.45298 1.3471309e-09 -2.9648102e-09 6.6976517e-09 3.0855104e-10 -508.45298 0 Loop time of 1.40826 on 1 procs for 714 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.452972892 -508.45298103 -508.45298103 Force two-norm initial, final = 0.105181 5.98139e-12 Force max component initial, final = 0.0808126 5.28181e-12 Final line search alpha, max atom move = 1 5.28181e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 90.68 Neigh | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.09 Comm | 0.039495 | 0.039495 | 0.039495 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.08947 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12770 -508.44097 -508.44097 31.973149 -63.517085 102.85468 56.581856 -508.44097 0 12800 -508.44098 -508.44098 0.46280931 2.2149231 -3.6586157 2.8321205 -508.44098 0 12900 -508.44098 -508.44098 -0.0071575446 -0.024623328 0.0038153042 -0.00066460954 -508.44098 0 13000 -508.44098 -508.44098 0.0012391727 0.00019200239 0.00096417576 0.00256134 -508.44098 0 13100 -508.44098 -508.44098 1.9006495e-07 -2.1464537e-06 1.1449441e-06 1.5717044e-06 -508.44098 0 13200 -508.44098 -508.44098 1.237886e-07 1.2476931e-07 1.566799e-07 8.9916578e-08 -508.44098 0 13300 -508.44098 -508.44098 9.5063597e-09 8.7398457e-09 1.2328165e-08 7.4510681e-09 -508.44098 0 13315 -508.44098 -508.44098 2.9597414e-09 3.2998193e-09 1.5896986e-09 3.9897065e-09 -508.44098 0 Loop time of 1.01039 on 1 procs for 545 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 = -508.44097371 -508.440982104 -508.440982104 Force two-norm initial, final = 0.105606 4.48894e-12 Force max component initial, final = 0.0811153 3.14645e-12 Final line search alpha, max atom move = 1 3.14645e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89581 | 0.89581 | 0.89581 | 0.0 | 88.66 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.21 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 1.57 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.0959 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13315 -508.42839 -508.42839 32.996835 -62.342346 103.04402 58.288828 -508.42839 0 13400 -508.4284 -508.4284 1.9302487 2.3285876 1.9524022 1.5097562 -508.4284 0 13500 -508.4284 -508.4284 -0.18923867 0.056310639 0.19694292 -0.82096958 -508.4284 0 13600 -508.4284 -508.4284 -0.032330244 0.036562219 -0.33893895 0.205386 -508.4284 0 13700 -508.4284 -508.4284 0.018872208 0.010325408 0.02174268 0.024548535 -508.4284 0 13800 -508.4284 -508.4284 2.3927336e-06 -0.00018730628 -3.1198563e-05 0.00022568304 -508.4284 0 13900 -508.4284 -508.4284 5.7559027e-08 -2.8691456e-08 -7.7137235e-08 2.7850577e-07 -508.4284 0 14000 -508.4284 -508.4284 9.2553355e-09 2.0305576e-08 1.454733e-08 -7.0868994e-09 -508.4284 0 14017 -508.4284 -508.4284 -7.7407033e-09 -1.396067e-08 -4.0583447e-09 -5.2030947e-09 -508.4284 0 Loop time of 1.18273 on 1 procs for 702 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 = -508.428387447 -508.428396172 -508.428396172 Force two-norm initial, final = 0.105888 1.31818e-11 Force max component initial, final = 0.0812661 1.10108e-11 Final line search alpha, max atom move = 1 1.10108e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 86.98 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.14 Comm | 0.057635 | 0.057635 | 0.057635 | 0.0 | 4.87 Output | 0.012392 | 0.012392 | 0.012392 | 0.0 | 1.05 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.08161 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14017 -508.41525 -508.41525 34.182926 -60.755791 103.01946 60.285105 -508.41525 0 14100 -508.41526 -508.41526 0.23425563 3.3204364 -0.39474651 -2.222923 -508.41526 0 14200 -508.41526 -508.41526 0.73694305 0.75845996 1.3812718 0.071097383 -508.41526 0 14300 -508.41526 -508.41526 0.068749757 0.010202879 0.064146434 0.13189996 -508.41526 0 14400 -508.41526 -508.41526 0.021522067 -0.012625569 0.022395902 0.054795868 -508.41526 0 14500 -508.41526 -508.41526 1.7277908e-06 5.3432067e-07 1.2316835e-06 3.4173682e-06 -508.41526 0 14600 -508.41526 -508.41526 4.5426731e-09 -1.4496266e-09 4.3899084e-09 1.0687737e-08 -508.41526 0 14607 -508.41526 -508.41526 -9.0040111e-10 2.1737432e-09 -2.4107624e-08 1.9232678e-08 -508.41526 0 Loop time of 0.684149 on 1 procs for 590 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 = -508.415253397 -508.415262564 -508.415262564 Force two-norm initial, final = 0.106032 2.51268e-11 Force max component initial, final = 0.0812483 1.90125e-11 Final line search alpha, max atom move = 1 1.90125e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60986 | 0.60986 | 0.60986 | 0.0 | 89.14 Neigh | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.29 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 2.55 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.05417 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14607 -508.40162 -508.40162 35.590877 -58.654859 102.75995 62.667542 -508.40162 0 14700 -508.40163 -508.40163 0.012878329 -0.28601386 0.41889081 -0.094241971 -508.40163 0 14800 -508.40163 -508.40163 0.014389774 0.036964097 -0.0041377217 0.010342947 -508.40163 0 14900 -508.40163 -508.40163 0.00088048288 -0.0019865788 0.0036495963 0.00097843118 -508.40163 0 15000 -508.40163 -508.40163 9.8963109e-06 3.5475559e-05 -2.6504307e-05 2.0717681e-05 -508.40163 0 15100 -508.40163 -508.40163 6.6418773e-08 5.990426e-08 4.0724271e-08 9.8627789e-08 -508.40163 0 15175 -508.40163 -508.40163 3.7055215e-09 9.2353755e-09 -5.2327148e-09 7.1139038e-09 -508.40163 0 Loop time of 0.566656 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 = energy tolerance Energy initial, next-to-last, final = -508.401615842 -508.401625611 -508.401625611 Force two-norm initial, final = 0.106052 1.38707e-11 Force max component initial, final = 0.0810452 7.28423e-12 Final line search alpha, max atom move = 1 7.28423e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 88.38 Neigh | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.15 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.73 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04887 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15175 -508.38752 -508.38752 37.28491 -55.934705 102.26386 65.525574 -508.38752 0 15200 -508.38753 -508.38753 -0.53976771 0.18210391 -2.1213398 0.31993271 -508.38753 0 15300 -508.38754 -508.38754 -0.070274967 -0.26321961 0.048932177 0.0034625343 -508.38754 0 15400 -508.38754 -508.38754 -0.07621876 0.35727526 -0.15613066 -0.42980089 -508.38754 0 15500 -508.38754 -508.38754 0.13807635 0.14300416 0.14126785 0.12995705 -508.38754 0 15600 -508.38754 -508.38754 0.0002013043 0.00069333323 -0.0015536555 0.0014642352 -508.38754 0 15700 -508.38754 -508.38754 5.3890364e-08 1.5669099e-07 3.8827769e-08 -3.3847662e-08 -508.38754 0 15800 -508.38754 -508.38754 -2.0535105e-09 -3.9850014e-10 2.2671712e-09 -8.0292024e-09 -508.38754 0 15881 -508.38754 -508.38754 -3.0967317e-11 1.2951986e-09 -1.4790851e-09 9.0984604e-11 -508.38754 0 Loop time of 1.41154 on 1 procs for 706 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 = -508.387524531 -508.387535114 -508.387535114 Force two-norm initial, final = 0.105986 2.16744e-12 Force max component initial, final = 0.0806556 1.16653e-12 Final line search alpha, max atom move = 1 1.16653e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 87.29 Neigh | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.12 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 1.43 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.1567 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15881 -508.37304 -508.37304 39.322128 -52.498366 101.53092 68.933832 -508.37304 0 15900 -508.37305 -508.37305 -14.709937 -21.344071 -6.1187994 -16.666941 -508.37305 0 16000 -508.37305 -508.37305 0.01546372 0.18170712 -0.18828197 0.052966 -508.37305 0 16100 -508.37305 -508.37305 0.0012955182 0.0015889321 0.0015627532 0.00073486915 -508.37305 0 16200 -508.37305 -508.37305 2.3623189e-07 3.412496e-07 3.8038711e-06 -3.436425e-06 -508.37305 0 16300 -508.37305 -508.37305 1.4690018e-09 -4.2123467e-11 -4.7861804e-09 9.2353093e-09 -508.37305 0 16400 -508.37305 -508.37305 -8.6314344e-10 -3.7165688e-09 2.8439372e-09 -1.7167988e-09 -508.37305 0 16402 -508.37305 -508.37305 -3.53696e-10 5.0113235e-10 -1.7203068e-09 1.5808644e-10 -508.37305 0 Loop time of 0.678044 on 1 procs for 521 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.373035083 -508.373046766 -508.373046766 Force two-norm initial, final = 0.105897 2.33453e-12 Force max component initial, final = 0.0800792 1.35681e-12 Final line search alpha, max atom move = 1 1.35681e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 86.26 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.13 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 2.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.07646 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 16402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16402 -508.35821 -508.35821 41.746977 -48.264001 100.56046 72.944472 -508.35821 0 16500 -508.35822 -508.35822 -0.17046426 1.080403 -0.65335886 -0.93843694 -508.35822 0 16600 -508.35822 -508.35822 0.014397845 0.081433549 -0.19641069 0.15817067 -508.35822 0 16700 -508.35822 -508.35822 -0.055750205 0.17845162 -0.12487512 -0.22082711 -508.35822 0 16800 -508.35822 -508.35822 -0.00058201081 0.016692026 -0.015644031 -0.0027940267 -508.35822 0 16900 -508.35822 -508.35822 -0.00028249374 -0.00071387999 -0.00028403975 0.00015043852 -508.35822 0 17000 -508.35822 -508.35822 4.6308667e-08 4.5288821e-07 2.6209536e-08 -3.4017174e-07 -508.35822 0 17100 -508.35822 -508.35822 -4.6519632e-10 -3.5678037e-08 -9.8568172e-09 4.4139265e-08 -508.35822 0 17169 -508.35822 -508.35822 2.854045e-09 -6.6439509e-10 -3.1970377e-10 9.546234e-09 -508.35822 0 Loop time of 1.35821 on 1 procs for 767 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 = -508.358209328 -508.358222477 -508.358222477 Force two-norm initial, final = 0.10587 8.01306e-12 Force max component initial, final = 0.0793156 7.5295e-12 Final line search alpha, max atom move = 1 7.5295e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 84.32 Neigh | 0.019836 | 0.019836 | 0.019836 | 0.0 | 1.46 Comm | 0.062789 | 0.062789 | 0.062789 | 0.0 | 4.62 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1294 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17169 -508.34312 -508.34312 44.586246 -43.173447 99.352022 77.580164 -508.34312 0 17200 -508.34313 -508.34313 3.1248612 3.1588564 2.1303246 4.0854025 -508.34313 0 17300 -508.34313 -508.34313 2.4687958 2.5667215 1.6569558 3.18271 -508.34313 0 17400 -508.34313 -508.34313 1.8098833 1.4736834 1.9370986 2.0188679 -508.34313 0 17500 -508.34313 -508.34313 0.89820638 0.78438084 0.85781465 1.0524237 -508.34313 0 17600 -508.34313 -508.34313 0.00065309906 0.019150827 -0.027822053 0.010630523 -508.34313 0 17700 -508.34313 -508.34313 -1.8115092e-06 1.7235504e-06 -5.5403227e-07 -6.6040457e-06 -508.34313 0 17800 -508.34313 -508.34313 1.36568e-07 1.3508071e-07 1.3982833e-07 1.3479497e-07 -508.34313 0 17900 -508.34313 -508.34313 1.3098188e-09 8.9948537e-09 7.9781183e-10 -5.863209e-09 -508.34313 0 18000 -508.34313 -508.34313 -9.4231751e-09 -4.6972991e-09 -1.6215373e-08 -7.3568531e-09 -508.34313 0 18007 -508.34313 -508.34313 -7.1131804e-09 -8.1201981e-09 -9.5183625e-09 -3.7009805e-09 -508.34313 0 Loop time of 1.12151 on 1 procs for 838 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 = -508.343115522 -508.343130599 -508.343130599 Force two-norm initial, final = 0.106012 1.16173e-11 Force max component initial, final = 0.0783644 7.50758e-12 Final line search alpha, max atom move = 1 7.50758e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99616 | 0.99616 | 0.99616 | 0.0 | 88.82 Neigh | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.12 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 2.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.08 Other | | 0.09864 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 18007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18007 -508.32783 -508.32783 47.841687 -37.203828 97.905257 82.823634 -508.32783 0 18100 -508.32785 -508.32785 0.25400691 0.511404 0.3018627 -0.051245977 -508.32785 0 18200 -508.32785 -508.32785 0.10233558 0.17414885 0.14718744 -0.014329535 -508.32785 0 18300 -508.32785 -508.32785 0.0022132653 0.0029784799 -0.00027842011 0.0039397361 -508.32785 0 18400 -508.32785 -508.32785 0.00019016737 0.00019968215 0.00018700262 0.00018381735 -508.32785 0 18500 -508.32785 -508.32785 1.5749112e-08 1.6462995e-08 1.1071743e-08 1.9712597e-08 -508.32785 0 18567 -508.32785 -508.32785 5.2868414e-10 -2.1722939e-09 -1.4356121e-10 3.9019075e-09 -508.32785 0 Loop time of 0.729683 on 1 procs for 560 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 = -508.327828388 -508.32784595 -508.32784595 Force two-norm initial, final = 0.106448 5.36227e-12 Force max component initial, final = 0.0772254 3.07775e-12 Final line search alpha, max atom move = 1 3.07775e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65386 | 0.65386 | 0.65386 | 0.0 | 89.61 Neigh | 0.0052533 | 0.0052533 | 0.0052533 | 0.0 | 0.72 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.30 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.08 Other | | 0.05306 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18567 -508.31243 -508.31243 51.480089 -30.382627 96.2197 88.603195 -508.31243 0 18600 -508.31245 -508.31245 -3.6474723 -10.62596 10.321333 -10.63779 -508.31245 0 18700 -508.31245 -508.31245 -0.12731705 -0.091750515 -0.27432406 -0.015876592 -508.31245 0 18800 -508.31245 -508.31245 0.058269233 0.12553164 0.14098865 -0.091712592 -508.31245 0 18900 -508.31245 -508.31245 -0.0039637273 0.053325924 -0.028342013 -0.036875094 -508.31245 0 19000 -508.31245 -508.31245 0.00075504808 0.00048532091 0.00057854261 0.0012012807 -508.31245 0 19100 -508.31245 -508.31245 3.7047334e-08 9.393854e-09 -1.2581298e-07 2.2756113e-07 -508.31245 0 19200 -508.31245 -508.31245 1.8263014e-08 9.2439588e-08 1.3766047e-08 -5.1416592e-08 -508.31245 0 19300 -508.31245 -508.31245 -7.8869242e-10 -9.1866322e-10 -6.1078254e-10 -8.3663149e-10 -508.31245 0 19317 -508.31245 -508.31245 2.5765919e-09 3.5980282e-09 2.0499444e-09 2.0818031e-09 -508.31245 0 Loop time of 0.768986 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.312428884 -508.312449568 -508.312449568 Force two-norm initial, final = 0.107299 4.17678e-12 Force max component initial, final = 0.0758981 2.83828e-12 Final line search alpha, max atom move = 1 2.83828e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67398 | 0.67398 | 0.67398 | 0.0 | 87.64 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 0.71 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06743 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19317 -508.297 -508.297 55.420795 -22.807568 94.294992 94.774961 -508.297 0 19400 -508.29703 -508.29703 0.064854865 -0.063802563 0.3802648 -0.12189764 -508.29703 0 19500 -508.29703 -508.29703 0.0021264967 0.0034233026 0.0022565416 0.00069964579 -508.29703 0 19600 -508.29703 -508.29703 3.209307e-06 4.2816529e-06 1.9343329e-06 3.4119352e-06 -508.29703 0 19700 -508.29703 -508.29703 -6.8902244e-10 -2.0535127e-08 1.201203e-08 6.4560292e-09 -508.29703 0 19800 -508.29703 -508.29703 -1.5527665e-09 -5.6822967e-09 -2.1329722e-09 3.1569694e-09 -508.29703 0 19900 -508.29703 -508.29703 8.0836388e-09 1.1969072e-08 -1.1310204e-08 2.3592049e-08 -508.29703 0 19936 -508.29703 -508.29703 -1.8298572e-09 -5.9720206e-09 5.9012701e-09 -5.4188212e-09 -508.29703 0 Loop time of 0.904834 on 1 procs for 619 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.297003563 -508.297028042 -508.297028042 Force two-norm initial, final = 0.10865 8.91756e-12 Force max component initial, final = 0.0747608 4.71114e-12 Final line search alpha, max atom move = 1 4.71114e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81445 | 0.81445 | 0.81445 | 0.0 | 90.01 Neigh | 0.0036376 | 0.0036376 | 0.0036376 | 0.0 | 0.40 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 1.87 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.06912 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19936 -508.28164 -508.28164 59.520021 -14.671774 92.131079 101.10076 -508.28164 0 20000 -508.28167 -508.28167 -1.9586477 3.004466 -6.2630268 -2.6173821 -508.28167 0 20100 -508.28167 -508.28167 -0.0008058295 0.0081873059 -0.029772035 0.019167241 -508.28167 0 20200 -508.28167 -508.28167 4.6365558e-05 -0.0054035516 -0.012503268 0.018045917 -508.28167 0 20273 -508.28167 -508.28167 2.1865798e-05 0.00010620328 -0.00034008394 0.00029947805 -508.28167 0 Loop time of 0.321032 on 1 procs for 337 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281643335 -508.281672221 -508.281672221 Force two-norm initial, final = 0.110499 1.22642e-06 Force max component initial, final = 0.0797536 2.68279e-07 Final line search alpha, max atom move = 1 2.68279e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28219 | 0.28219 | 0.28219 | 0.0 | 87.90 Neigh | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.80 Comm | 0.0089984 | 0.0089984 | 0.0089984 | 0.0 | 2.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.08 Other | | 0.02694 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20273 -508.26644 -508.26644 63.550949 -6.294945 89.727893 107.2199 -508.26644 0 20300 -508.26647 -508.26647 -1.1169833 4.0404662 -3.572108 -3.819308 -508.26647 0 20400 -508.26647 -508.26647 -0.81142156 -0.22389225 -2.9193354 0.70896295 -508.26647 0 20500 -508.26647 -508.26647 -0.52683861 1.057496 -1.3601207 -1.2778912 -508.26647 0 20600 -508.26647 -508.26647 1.1097873 0.55601032 1.4808926 1.2924589 -508.26647 0 20700 -508.26648 -508.26648 0.0043845493 -0.0050223626 8.4551721e-05 0.018091459 -508.26648 0 20800 -508.26648 -508.26648 0.00070939107 0.0098553615 0.0020251521 -0.0097523405 -508.26648 0 20900 -508.26648 -508.26648 0.0084886237 -0.002980821 0.014237984 0.014208708 -508.26648 0 21000 -508.26648 -508.26648 -6.9602143e-06 -4.4292133e-05 0.00122753 -0.0012041185 -508.26648 0 21100 -508.26648 -508.26648 3.7829797e-08 4.108885e-08 1.3464347e-08 5.8936195e-08 -508.26648 0 21200 -508.26648 -508.26648 5.6002797e-09 -2.5394869e-09 2.0350029e-08 -1.0097024e-09 -508.26648 0 21234 -508.26648 -508.26648 -3.3156411e-09 -4.7602312e-09 -1.627709e-09 -3.5589831e-09 -508.26648 0 Loop time of 1.07139 on 1 procs for 961 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 = -508.266441369 -508.266475051 -508.266475051 Force two-norm initial, final = 0.112701 5.30255e-12 Force max component initial, final = 0.0845839 3.75547e-12 Final line search alpha, max atom move = 1 3.75547e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93921 | 0.93921 | 0.93921 | 0.0 | 87.66 Neigh | 0.0074425 | 0.0074425 | 0.0074425 | 0.0 | 0.69 Comm | 0.026951 | 0.026951 | 0.026951 | 0.0 | 2.52 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.08 Other | | 0.09671 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21234 -508.25149 -508.25149 67.180617 1.8393177 87.087286 112.61525 -508.25149 0 21300 -508.25153 -508.25153 0.90422347 0.65000452 1.0360991 1.0265668 -508.25153 0 21400 -508.25153 -508.25153 0.041604285 0.03471067 0.045296406 0.04480578 -508.25153 0 21500 -508.25153 -508.25153 -0.0015793571 -0.0014375349 -0.0012261657 -0.0020743707 -508.25153 0 21600 -508.25153 -508.25153 -3.8129594e-05 -3.851205e-05 -3.8200208e-05 -3.7676525e-05 -508.25153 0 21700 -508.25153 -508.25153 3.2746246e-10 3.5811791e-08 9.9909101e-09 -4.4820314e-08 -508.25153 0 21795 -508.25153 -508.25153 -7.0159412e-09 -3.8542925e-08 1.5684441e-08 1.8106608e-09 -508.25153 0 Loop time of 0.866448 on 1 procs for 561 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251489811 -508.251528227 -508.251528227 Force two-norm initial, final = 0.114905 3.3074e-11 Force max component initial, final = 0.088844 3.04087e-11 Final line search alpha, max atom move = 1 3.04087e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74424 | 0.74424 | 0.74424 | 0.0 | 85.90 Neigh | 0.006356 | 0.006356 | 0.006356 | 0.0 | 0.73 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 1.93 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.09849 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21795 -508.23688 -508.23688 69.947562 9.0474476 84.21001 116.58523 -508.23688 0 21800 -508.2369 -508.2369 -116.942 -163.37948 -38.597415 -148.84909 -508.2369 0 21900 -508.23692 -508.23692 -0.62616237 0.72277435 -4.4516507 1.8503893 -508.23692 0 22000 -508.23692 -508.23692 0.33178325 0.22155122 0.56339356 0.21040496 -508.23692 0 22100 -508.23692 -508.23692 0.086431557 0.099766738 0.045892529 0.1136354 -508.23692 0 22200 -508.23692 -508.23692 -4.729718e-05 0.00021019505 -0.00061918715 0.00026710056 -508.23692 0 22300 -508.23692 -508.23692 -1.2800673e-06 -1.5513067e-06 -4.9663303e-08 -2.2392318e-06 -508.23692 0 22400 -508.23692 -508.23692 -7.9208856e-10 -2.3016381e-08 1.126477e-08 9.3753448e-09 -508.23692 0 22471 -508.23692 -508.23692 3.8259076e-09 1.7815248e-09 3.7225847e-09 5.9736134e-09 -508.23692 0 Loop time of 1.05909 on 1 procs for 676 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 = -508.236875026 -508.236917361 -508.236917361 Force two-norm initial, final = 0.116506 7.53279e-12 Force max component initial, final = 0.0919801 4.71296e-12 Final line search alpha, max atom move = 1 4.71296e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8899 | 0.8899 | 0.8899 | 0.0 | 84.02 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 2.55 Comm | 0.035947 | 0.035947 | 0.035947 | 0.0 | 3.39 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.1054 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22471 -508.22267 -508.22267 71.289205 14.476485 81.099669 118.29146 -508.22267 0 22500 -508.22271 -508.22271 2.4520885 0.83829973 4.6787935 1.8391723 -508.22271 0 22600 -508.22272 -508.22272 0.2777186 0.70692949 0.40746386 -0.28123754 -508.22272 0 22700 -508.22272 -508.22272 0.0010992086 0.045920415 0.78065235 -0.82327514 -508.22272 0 22800 -508.22272 -508.22272 0.19911924 0.027979679 0.50287252 0.066505538 -508.22272 0 22900 -508.22272 -508.22272 -0.0017904785 -0.0036283422 0.005080329 -0.0068234222 -508.22272 0 23000 -508.22272 -508.22272 -3.3550255e-07 2.9514176e-05 -1.6969391e-05 -1.3551292e-05 -508.22272 0 23100 -508.22272 -508.22272 5.0872997e-09 2.9999764e-08 1.1741325e-08 -2.647919e-08 -508.22272 0 23200 -508.22272 -508.22272 4.3463921e-08 4.757382e-08 4.5458677e-08 3.7359264e-08 -508.22272 0 23252 -508.22272 -508.22272 1.997591e-09 1.2001254e-08 4.1399946e-08 -4.7408427e-08 -508.22272 0 Loop time of 0.875774 on 1 procs for 781 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 = -508.222671171 -508.222715721 -508.222715721 Force two-norm initial, final = 0.116691 5.06493e-11 Force max component initial, final = 0.0933307 3.74053e-11 Final line search alpha, max atom move = 1 3.74053e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76302 | 0.76302 | 0.76302 | 0.0 | 87.13 Neigh | 0.010791 | 0.010791 | 0.010791 | 0.0 | 1.23 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 2.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.09 Other | | 0.07689 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23252 -508.20894 -508.20894 71.397953 18.292349 77.761787 118.13972 -508.20894 0 23300 -508.20898 -508.20898 0.96831874 0.82984093 1.4235572 0.6515581 -508.20898 0 23400 -508.20898 -508.20898 0.13061645 0.060463488 0.2197297 0.11165616 -508.20898 0 23500 -508.20898 -508.20898 -0.0039056935 -0.030480915 -0.00072219315 0.019486028 -508.20898 0 23600 -508.20898 -508.20898 -8.8730108e-05 0.0097844935 0.026426954 -0.036477637 -508.20898 0 23700 -508.20898 -508.20898 1.9098782e-06 -4.7887475e-07 7.0962452e-06 -8.8773598e-07 -508.20898 0 23800 -508.20898 -508.20898 1.5310344e-07 2.0174489e-07 5.6617935e-08 2.0094748e-07 -508.20898 0 23855 -508.20898 -508.20898 4.6504944e-11 1.2598886e-09 1.8707298e-09 -2.9911035e-09 -508.20898 0 Loop time of 0.883761 on 1 procs for 603 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.208936334 -508.208981802 -508.208981802 Force two-norm initial, final = 0.115563 4.10744e-12 Force max component initial, final = 0.0932157 2.3601e-12 Final line search alpha, max atom move = 1 2.3601e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78074 | 0.78074 | 0.78074 | 0.0 | 88.34 Neigh | 0.0093336 | 0.0093336 | 0.0093336 | 0.0 | 1.06 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 2.24 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.07 Other | | 0.07313 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23855 -508.19572 -508.19572 70.468279 20.678517 74.203195 116.52312 -508.19572 0 23900 -508.19576 -508.19576 0.81641179 -0.59614267 1.8851066 1.1602714 -508.19576 0 24000 -508.19576 -508.19576 1.1742413 0.50860433 1.9972292 1.0168905 -508.19576 0 24100 -508.19576 -508.19576 0.64061956 -0.091075792 -0.35874173 2.3716762 -508.19576 0 24200 -508.19576 -508.19576 0.74403121 0.078571988 1.0626516 1.09087 -508.19576 0 24300 -508.19576 -508.19576 -0.0041805591 -0.0084794161 0.032052616 -0.036114877 -508.19576 0 24400 -508.19576 -508.19576 -9.7659405e-05 1.4149919e-05 -4.5514434e-05 -0.0002616137 -508.19576 0 24500 -508.19576 -508.19576 -7.1697951e-06 1.7410557e-06 -1.0480553e-05 -1.2769888e-05 -508.19576 0 24600 -508.19576 -508.19576 4.4102468e-08 8.5889607e-08 8.007634e-08 -3.3658542e-08 -508.19576 0 24700 -508.19576 -508.19576 1.5212161e-08 1.7667875e-08 1.3055424e-08 1.4913182e-08 -508.19576 0 24724 -508.19576 -508.19576 -1.9609703e-09 -2.6447759e-09 1.7968345e-09 -5.0349696e-09 -508.19576 0 Loop time of 1.06309 on 1 procs for 869 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 = -508.195718033 -508.19576334 -508.19576334 Force two-norm initial, final = 0.113292 5.69471e-12 Force max component initial, final = 0.0919448 3.973e-12 Final line search alpha, max atom move = 1 3.973e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93212 | 0.93212 | 0.93212 | 0.0 | 87.68 Neigh | 0.0074875 | 0.0074875 | 0.0074875 | 0.0 | 0.70 Comm | 0.028357 | 0.028357 | 0.028357 | 0.0 | 2.67 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.09396 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24724 -508.18305 -508.18305 68.08821 20.974197 70.432617 112.85782 -508.18305 0 24800 -508.18309 -508.18309 -0.41673883 -0.52648115 -0.31982589 -0.40390945 -508.18309 0 24900 -508.18309 -508.18309 -0.0006451055 0.0071457724 0.0018927877 -0.010973877 -508.18309 0 25000 -508.18309 -508.18309 -0.00051116167 -0.0013980838 0.00012208582 -0.00025748704 -508.18309 0 25100 -508.18309 -508.18309 2.1281679e-08 2.7410849e-07 -5.6444225e-08 -1.5381922e-07 -508.18309 0 25200 -508.18309 -508.18309 -1.6736502e-07 -1.9253841e-07 -1.1191221e-07 -1.9764445e-07 -508.18309 0 25289 -508.18309 -508.18309 -3.8880116e-09 -4.6225569e-09 -2.0073282e-09 -5.0341498e-09 -508.18309 0 Loop time of 0.833041 on 1 procs for 565 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 = -508.183051289 -508.183094623 -508.183094623 Force two-norm initial, final = 0.109306 6.65022e-12 Force max component initial, final = 0.0890572 3.97256e-12 Final line search alpha, max atom move = 1 3.97256e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69412 | 0.69412 | 0.69412 | 0.0 | 83.32 Neigh | 0.019144 | 0.019144 | 0.019144 | 0.0 | 2.30 Comm | 0.046155 | 0.046155 | 0.046155 | 0.0 | 5.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.07 Other | | 0.07294 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25289 -508.17095 -508.17095 64.197894 18.984337 66.461571 107.14777 -508.17095 0 25300 -508.17098 -508.17098 -8.6630044 -42.704005 10.101223 6.6137691 -508.17098 0 25400 -508.17099 -508.17099 0.53375966 1.1694736 0.23083209 0.20097327 -508.17099 0 25500 -508.17099 -508.17099 0.0027427189 -0.001490874 0.004280823 0.0054382075 -508.17099 0 25600 -508.17099 -508.17099 0.00018813046 0.00020436843 0.0004401224 -8.0099459e-05 -508.17099 0 25700 -508.17099 -508.17099 -2.1199375e-08 5.9089713e-07 -4.9182799e-07 -1.6266726e-07 -508.17099 0 25800 -508.17099 -508.17099 -3.2573115e-08 -8.5062487e-08 7.4206182e-08 -8.6863041e-08 -508.17099 0 25888 -508.17099 -508.17099 2.5909439e-09 2.9121105e-09 -1.992455e-09 6.8531762e-09 -508.17099 0 Loop time of 0.975554 on 1 procs for 599 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 = -508.170953566 -508.170993172 -508.170993172 Force two-norm initial, final = 0.103531 6.65881e-12 Force max component initial, final = 0.0845555 5.40825e-12 Final line search alpha, max atom move = 1 5.40825e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83084 | 0.83084 | 0.83084 | 0.0 | 85.17 Neigh | 0.0081656 | 0.0081656 | 0.0081656 | 0.0 | 0.84 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 1.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.1173 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25888 -508.15943 -508.15943 59.547068 15.647518 62.304233 100.68945 -508.15943 0 25900 -508.15946 -508.15946 -10.705462 -10.839303 -7.0763131 -14.200771 -508.15946 0 26000 -508.15947 -508.15947 0.019327026 -0.77851867 1.3266857 -0.49018591 -508.15947 0 26100 -508.15947 -508.15947 -0.19383132 -0.57643101 0.15894146 -0.16400439 -508.15947 0 26200 -508.15947 -508.15947 -0.093012114 -0.26243633 0.10500079 -0.12160081 -508.15947 0 26300 -508.15947 -508.15947 -0.075501683 -0.029270737 -0.064788034 -0.13244628 -508.15947 0 26400 -508.15947 -508.15947 -2.0841801e-05 -2.9822401e-05 -9.4997971e-05 6.2294968e-05 -508.15947 0 26500 -508.15947 -508.15947 -7.3156479e-06 -6.131037e-06 -5.2144077e-06 -1.0601499e-05 -508.15947 0 26600 -508.15947 -508.15947 4.0213516e-08 -3.9972178e-08 1.6848693e-07 -7.8742069e-09 -508.15947 0 26700 -508.15947 -508.15947 -2.4908362e-08 -3.8316182e-08 1.5978634e-09 -3.8006767e-08 -508.15947 0 26800 -508.15947 -508.15947 -1.4299208e-09 -2.7254859e-09 1.3496499e-09 -2.9139265e-09 -508.15947 0 26824 -508.15947 -508.15947 -1.9807952e-09 -3.970759e-09 -9.6791545e-10 -1.0037113e-09 -508.15947 0 Loop time of 1.23474 on 1 procs for 936 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 = -508.159430397 -508.159465853 -508.159465853 Force two-norm initial, final = 0.0970203 5.16509e-12 Force max component initial, final = 0.0794627 3.1338e-12 Final line search alpha, max atom move = 1 3.1338e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 89.17 Neigh | 0.0058858 | 0.0058858 | 0.0058858 | 0.0 | 0.48 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.39 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.08 Other | | 0.0971 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26824 -508.14848 -508.14848 54.216014 11.002658 57.976757 93.668628 -508.14848 0 26900 -508.14851 -508.14851 0.22619311 0.17580568 0.34718882 0.15558481 -508.14851 0 27000 -508.14851 -508.14851 -0.019352474 -0.019835147 0.045365389 -0.083587663 -508.14851 0 27100 -508.14851 -508.14851 -0.0003721946 -9.365751e-05 -0.00030479328 -0.000718133 -508.14851 0 27200 -508.14851 -508.14851 0.00016048904 -0.00065264702 0.0010028225 0.00013129159 -508.14851 0 27300 -508.14851 -508.14851 2.6558062e-07 3.3776315e-07 3.0119557e-07 1.5778314e-07 -508.14851 0 27317 -508.14851 -508.14851 -7.3992646e-08 -2.8846999e-08 -1.1338614e-07 -7.97448e-08 -508.14851 0 Loop time of 0.60749 on 1 procs for 493 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.148482315 -508.14851344 -508.14851344 Force two-norm initial, final = 0.0899737 1.12504e-10 Force max component initial, final = 0.0739253 8.94896e-11 Final line search alpha, max atom move = 1 8.94896e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5222 | 0.5222 | 0.5222 | 0.0 | 85.96 Neigh | 0.0053082 | 0.0053082 | 0.0053082 | 0.0 | 0.87 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 2.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.06437 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27317 -508.1381 -508.1381 48.245614 5.0879593 53.510193 86.138689 -508.1381 0 27400 -508.13813 -508.13813 -1.4993412 1.585842 -2.8588028 -3.2250627 -508.13813 0 27500 -508.13813 -508.13813 -0.24529247 -0.68615299 0.14777207 -0.1974965 -508.13813 0 27600 -508.13813 -508.13813 -0.082152199 -0.26381812 -0.16182226 0.17918379 -508.13813 0 27700 -508.13813 -508.13813 -0.00041702937 0.00011598031 -0.0011673715 -0.00019969696 -508.13813 0 27800 -508.13813 -508.13813 5.5293942e-07 6.627714e-06 -5.503242e-06 5.3434623e-07 -508.13813 0 27900 -508.13813 -508.13813 -2.119812e-09 -5.5931278e-09 5.8937076e-09 -6.6600156e-09 -508.13813 0 28000 -508.13813 -508.13813 -3.1493638e-09 -5.3192794e-09 -3.2518689e-09 -8.7694325e-10 -508.13813 0 28032 -508.13813 -508.13813 1.333463e-09 1.7356526e-09 3.2395543e-09 -9.7481779e-10 -508.13813 0 Loop time of 0.886551 on 1 procs for 715 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 = -508.138104139 -508.138130872 -508.138130872 Force two-norm initial, final = 0.0825568 3.29925e-12 Force max component initial, final = 0.0679853 2.5569e-12 Final line search alpha, max atom move = 1 2.5569e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78354 | 0.78354 | 0.78354 | 0.0 | 88.38 Neigh | 0.00493 | 0.00493 | 0.00493 | 0.0 | 0.56 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.56 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07449 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28032 -508.12829 -508.12829 42.121195 -1.0626451 49.02657 78.39966 -508.12829 0 28100 -508.12831 -508.12831 2.3204307 2.2480483 1.4211247 3.292119 -508.12831 0 28200 -508.12831 -508.12831 -0.2181987 0.21549331 -0.092281573 -0.77780784 -508.12831 0 28300 -508.12831 -508.12831 -0.2474518 -0.27181627 -0.14321078 -0.32732835 -508.12831 0 28400 -508.12831 -508.12831 -0.051060616 -0.084916921 -0.08501431 0.016749382 -508.12831 0 28500 -508.12831 -508.12831 -5.4801177e-05 0.00092531613 -0.00041492975 -0.00067478991 -508.12831 0 28600 -508.12831 -508.12831 -3.263843e-07 -3.0254381e-07 -4.6252717e-07 -2.1408192e-07 -508.12831 0 28700 -508.12831 -508.12831 -2.673157e-08 -1.8121296e-08 -4.6074101e-08 -1.5999313e-08 -508.12831 0 28788 -508.12831 -508.12831 -8.7314975e-09 -4.9812938e-09 -1.5939283e-08 -5.2739159e-09 -508.12831 0 Loop time of 0.970464 on 1 procs for 756 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 = -508.128286654 -508.128309175 -508.128309175 Force two-norm initial, final = 0.0752125 1.50687e-11 Force max component initial, final = 0.0618795 1.25809e-11 Final line search alpha, max atom move = 1 1.25809e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85875 | 0.85875 | 0.85875 | 0.0 | 88.49 Neigh | 0.0055158 | 0.0055158 | 0.0055158 | 0.0 | 0.57 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 2.52 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.08067 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28788 -508.11902 -508.11902 36.041238 -7.0542204 44.590076 70.587858 -508.11902 0 28800 -508.11903 -508.11903 -0.83748473 -5.0922211 -0.065488298 2.6452552 -508.11903 0 28900 -508.11904 -508.11904 0.060633727 0.021477284 -0.8154046 0.97582849 -508.11904 0 29000 -508.11904 -508.11904 0.096694952 0.25832771 0.12158662 -0.089829469 -508.11904 0 29100 -508.11904 -508.11904 0.016749681 -0.13584695 0.24877266 -0.062676663 -508.11904 0 29200 -508.11904 -508.11904 -0.026896581 -0.02608581 -0.021848453 -0.032755479 -508.11904 0 29300 -508.11904 -508.11904 -1.0088223e-05 3.7728607e-05 -2.3026226e-06 -6.5690653e-05 -508.11904 0 29400 -508.11904 -508.11904 2.8719237e-09 1.1174064e-08 -2.2079522e-10 -2.3374974e-09 -508.11904 0 29470 -508.11904 -508.11904 2.7649215e-09 -2.703808e-09 6.481423e-09 4.5171496e-09 -508.11904 0 Loop time of 0.781912 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119019605 -508.119038186 -508.119038186 Force two-norm initial, final = 0.0681485 1.04504e-11 Force max component initial, final = 0.0557156 5.11595e-12 Final line search alpha, max atom move = 1 5.11595e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68516 | 0.68516 | 0.68516 | 0.0 | 87.63 Neigh | 0.0042443 | 0.0042443 | 0.0042443 | 0.0 | 0.54 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 2.71 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.07045 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29470 -508.11029 -508.11029 29.984426 -12.985763 40.222644 62.716398 -508.11029 0 29500 -508.11031 -508.11031 -0.48564363 -3.566405 2.3418677 -0.23239369 -508.11031 0 29600 -508.11031 -508.11031 -0.021134116 -0.18756118 0.37407546 -0.24991662 -508.11031 0 29700 -508.11031 -508.11031 0.057570518 -0.047397124 0.095161434 0.12494724 -508.11031 0 29800 -508.11031 -508.11031 -0.063267296 -0.10952488 -0.089289246 0.0090122375 -508.11031 0 29900 -508.11031 -508.11031 -0.00011474764 -0.00028500257 -0.00033395813 0.00027471778 -508.11031 0 30000 -508.11031 -508.11031 -7.3834775e-06 -8.239299e-06 -7.0538801e-06 -6.8572534e-06 -508.11031 0 30100 -508.11031 -508.11031 5.6801818e-09 4.2663539e-09 7.7544748e-09 5.0197166e-09 -508.11031 0 30133 -508.11031 -508.11031 -2.9932462e-09 -1.1096598e-08 9.3275595e-09 -7.2106999e-09 -508.11031 0 Loop time of 0.937793 on 1 procs for 663 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 = -508.110291798 -508.110306735 -508.110306735 Force two-norm initial, final = 0.0614758 1.30907e-11 Force max component initial, final = 0.0495041 8.75918e-12 Final line search alpha, max atom move = 1 8.75918e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82294 | 0.82294 | 0.82294 | 0.0 | 87.75 Neigh | 0.022141 | 0.022141 | 0.022141 | 0.0 | 2.36 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 2.30 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.08 Other | | 0.0703 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30133 -508.10209 -508.10209 24.271144 -18.192992 36.016739 54.989686 -508.10209 0 30200 -508.1021 -508.1021 0.48597515 1.8550269 -1.1321535 0.73505204 -508.1021 0 30300 -508.1021 -508.1021 -0.60782074 -0.59629293 -0.172954 -1.0542153 -508.1021 0 30400 -508.1021 -508.1021 -0.30756448 -0.44481632 0.19095523 -0.66883236 -508.1021 0 30500 -508.1021 -508.1021 0.093342589 0.21970414 -0.084011214 0.14433484 -508.1021 0 30600 -508.1021 -508.1021 0.0015596294 0.0038858643 -0.00084155249 0.0016345764 -508.1021 0 30700 -508.1021 -508.1021 2.3805909e-06 4.0241207e-06 3.6507967e-06 -5.3314471e-07 -508.1021 0 30746 -508.1021 -508.1021 -5.5182496e-09 -5.4273531e-08 4.7761241e-08 -1.0042459e-08 -508.1021 0 Loop time of 0.854098 on 1 procs for 613 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 = -508.10209163 -508.102103349 -508.102103349 Force two-norm initial, final = 0.0553721 8.34323e-11 Force max component initial, final = 0.0434062 4.28422e-11 Final line search alpha, max atom move = 1 4.28422e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73275 | 0.73275 | 0.73275 | 0.0 | 85.79 Neigh | 0.0034389 | 0.0034389 | 0.0034389 | 0.0 | 0.40 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 2.36 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.09693 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30746 -508.09441 -508.09441 19.256895 -21.90104 32.035933 47.635793 -508.09441 0 30800 -508.09442 -508.09442 -0.14313886 -0.26903653 1.132446 -1.292826 -508.09442 0 30900 -508.09442 -508.09442 0.71114169 0.83508695 -0.04838794 1.3467261 -508.09442 0 31000 -508.09442 -508.09442 -0.40772572 -0.54637284 -0.27538743 -0.4014169 -508.09442 0 31100 -508.09442 -508.09442 -0.028139363 -0.021431203 -0.029348925 -0.033637962 -508.09442 0 31200 -508.09442 -508.09442 -2.0676784e-05 -6.8985387e-06 -1.8043833e-05 -3.7087979e-05 -508.09442 0 31300 -508.09442 -508.09442 -1.8062354e-07 -2.6111927e-07 -3.3690719e-07 5.6155854e-08 -508.09442 0 31395 -508.09442 -508.09442 -2.5591015e-09 -6.3493174e-09 -3.5580603e-09 2.2300733e-09 -508.09442 0 Loop time of 0.738946 on 1 procs for 649 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 = -508.094410099 -508.094419114 -508.094419114 Force two-norm initial, final = 0.0497966 7.86075e-12 Force max component initial, final = 0.0376022 5.01208e-12 Final line search alpha, max atom move = 1 5.01208e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 88.03 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.23 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 2.71 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06584 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31395 -508.08724 -508.08724 14.874979 -24.26512 28.239462 40.650596 -508.08724 0 31400 -508.08725 -508.08725 -20.948285 -38.502169 1.5793711 -25.922058 -508.08725 0 31500 -508.08725 -508.08725 -0.39254665 0.10315366 -0.18115059 -1.099643 -508.08725 0 31600 -508.08725 -508.08725 -0.22951938 -0.35474293 -0.42940463 0.095589437 -508.08725 0 31700 -508.08725 -508.08725 -0.032091222 0.020066808 -0.03306077 -0.083279704 -508.08725 0 31800 -508.08725 -508.08725 -0.00014137246 -0.00087674619 0.00066381289 -0.00021118408 -508.08725 0 31900 -508.08725 -508.08725 9.5830697e-09 -8.2970372e-09 9.1822553e-09 2.7863991e-08 -508.08725 0 31997 -508.08725 -508.08725 -6.2844381e-10 -1.4287897e-09 -1.5379614e-09 1.0814197e-09 -508.08725 0 Loop time of 0.88856 on 1 procs for 602 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 = -508.087241416 -508.087248184 -508.087248184 Force two-norm initial, final = 0.0445859 2.3478e-12 Force max component initial, final = 0.0320888 1.21404e-12 Final line search alpha, max atom move = 1 1.21404e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74779 | 0.74779 | 0.74779 | 0.0 | 84.16 Neigh | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.26 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 2.06 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.1194 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31997 -508.08058 -508.08058 11.084522 -25.417308 24.63339 34.037482 -508.08058 0 32000 -508.08058 -508.08058 6.4223353 -1.1164933 -6.0812507 26.46475 -508.08058 0 32100 -508.08059 -508.08059 -0.17490279 -0.028100473 -0.7383729 0.24176501 -508.08059 0 32200 -508.08059 -508.08059 -0.0013214677 -0.0017626079 -0.00085308483 -0.0013487102 -508.08059 0 32300 -508.08059 -508.08059 -1.4079407e-06 1.5501445e-05 -2.2545297e-05 2.8200307e-06 -508.08059 0 32400 -508.08059 -508.08059 -2.2589163e-08 8.6182124e-09 -3.7381253e-08 -3.9004449e-08 -508.08059 0 32500 -508.08059 -508.08059 -3.197294e-08 -3.9374543e-08 -6.7887075e-09 -4.975557e-08 -508.08059 0 32565 -508.08059 -508.08059 -8.7822184e-09 -1.5453922e-08 -6.4022123e-09 -4.4905213e-09 -508.08059 0 Loop time of 0.869383 on 1 procs for 568 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.080582351 -508.080587278 -508.080587278 Force two-norm initial, final = 0.0396266 1.44801e-11 Force max component initial, final = 0.0268689 1.21995e-11 Final line search alpha, max atom move = 1 1.21995e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74687 | 0.74687 | 0.74687 | 0.0 | 85.91 Neigh | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.16 Comm | 0.022445 | 0.022445 | 0.022445 | 0.0 | 2.58 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.09796 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32565 -508.07443 -508.07443 7.8384571 -25.495999 21.211047 27.800324 -508.07443 0 32600 -508.07444 -508.07444 -0.38338013 -0.40136216 -0.39890227 -0.34987595 -508.07444 0 32700 -508.07444 -508.07444 0.080136886 0.059057361 0.11402924 0.067324058 -508.07444 0 32800 -508.07444 -508.07444 0.0025063794 -0.0010338621 0.0041820661 0.004370934 -508.07444 0 32897 -508.07444 -508.07444 -0.00020912883 -0.00248888 0.00087596238 0.00098553118 -508.07444 0 Loop time of 0.669573 on 1 procs for 332 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 = -508.074431858 -508.074435307 -508.074435307 Force two-norm initial, final = 0.0348342 6.21804e-06 Force max component initial, final = 0.0219456 1.96476e-06 Final line search alpha, max atom move = 1 1.96476e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57642 | 0.57642 | 0.57642 | 0.0 | 86.09 Neigh | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 0.34 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 1.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.06 Other | | 0.07975 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32897 -508.06879 -508.06879 5.0394472 -24.71231 17.907934 21.922718 -508.06879 0 32900 -508.06879 -508.06879 -0.6473641 -3.475793 -11.48873 13.022431 -508.06879 0 33000 -508.06879 -508.06879 0.12334976 0.16743237 0.12664706 0.07596987 -508.06879 0 33100 -508.06879 -508.06879 0.00062378637 -0.0019790766 -0.0044023763 0.0082528121 -508.06879 0 33200 -508.06879 -508.06879 -0.0002066699 -0.00012696463 -0.00027916049 -0.00021388459 -508.06879 0 33300 -508.06879 -508.06879 -8.9529952e-08 -5.3666244e-09 2.768584e-09 -2.6599182e-07 -508.06879 0 33400 -508.06879 -508.06879 -2.0692067e-09 -2.6765472e-09 -1.5600009e-09 -1.9710718e-09 -508.06879 0 33411 -508.06879 -508.06879 -4.8822294e-09 -4.9675414e-09 -2.5284272e-09 -7.1507196e-09 -508.06879 0 Loop time of 0.614523 on 1 procs for 514 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068790612 -508.068792907 -508.068792907 Force two-norm initial, final = 0.030164 7.50747e-12 Force max component initial, final = 0.0195081 5.64481e-12 Final line search alpha, max atom move = 1 5.64481e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53065 | 0.53065 | 0.53065 | 0.0 | 86.35 Neigh | 0.002269 | 0.002269 | 0.002269 | 0.0 | 0.37 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 2.59 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.06502 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33411 -508.06366 -508.06366 2.5737773 -23.268014 14.672404 16.316942 -508.06366 0 33500 -508.06366 -508.06366 -0.68249847 0.23118294 -0.90393913 -1.3747392 -508.06366 0 33600 -508.06366 -508.06366 -0.008160896 -0.018520354 0.0013316156 -0.0072939495 -508.06366 0 33700 -508.06366 -508.06366 -0.001041321 -0.0013727294 -0.00077437347 -0.00097685996 -508.06366 0 33800 -508.06366 -508.06366 2.5190492e-06 -0.00010070245 9.4093207e-05 1.4166386e-05 -508.06366 0 33900 -508.06366 -508.06366 -5.6359924e-09 -2.4313622e-08 2.3070466e-08 -1.5664821e-08 -508.06366 0 34000 -508.06366 -508.06366 -2.4917411e-09 7.690114e-11 -2.8216532e-09 -4.7304712e-09 -508.06366 0 34047 -508.06366 -508.06366 5.8578207e-09 1.0895882e-08 1.0540001e-09 5.6235801e-09 -508.06366 0 Loop time of 0.744763 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.063660513 -508.063661934 -508.063661934 Force two-norm initial, final = 0.0255995 9.84445e-12 Force max component initial, final = 0.0183681 8.60146e-12 Final line search alpha, max atom move = 1 8.60146e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65495 | 0.65495 | 0.65495 | 0.0 | 87.94 Neigh | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.18 Comm | 0.020246 | 0.020246 | 0.020246 | 0.0 | 2.72 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06741 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 34047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34047 -508.05904 -508.05904 0.35387694 -21.343876 11.480357 10.92515 -508.05904 0 34100 -508.05904 -508.05904 0.0083352516 -0.55720543 0.46863314 0.11357805 -508.05904 0 34200 -508.05905 -508.05905 -0.030686243 0.076136222 -0.32933538 0.16114043 -508.05905 0 34300 -508.05905 -508.05905 0.019455289 -0.042384499 0.20602985 -0.10527949 -508.05905 0 34400 -508.05905 -508.05905 0.0076363442 0.037612991 -0.082344772 0.067640814 -508.05905 0 34500 -508.05905 -508.05905 -1.0444052e-08 2.1379778e-06 1.8371003e-06 -4.0064102e-06 -508.05905 0 34600 -508.05905 -508.05905 -1.914921e-08 -1.6294398e-08 -4.1871744e-08 7.1851261e-10 -508.05905 0 34604 -508.05905 -508.05905 -2.1064173e-08 -4.880948e-08 -1.107717e-08 -3.3058701e-09 -508.05905 0 Loop time of 0.692671 on 1 procs for 557 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 = -508.05904422 -508.059045038 -508.059045038 Force two-norm initial, final = 0.0212186 4.30462e-11 Force max component initial, final = 0.0168492 3.85314e-11 Final line search alpha, max atom move = 1 3.85314e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59342 | 0.59342 | 0.59342 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017295 | 0.017295 | 0.017295 | 0.0 | 2.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.08122 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34604 -508.05495 -508.05495 -1.6678177 -19.067485 8.3241712 5.739861 -508.05495 0 34700 -508.05495 -508.05495 -0.12979627 -0.0043481745 0.11493996 -0.4999806 -508.05495 0 34800 -508.05495 -508.05495 -0.0016633046 0.0020404363 -0.0019357083 -0.0050946418 -508.05495 0 34900 -508.05495 -508.05495 -6.8820861e-05 -9.9685162e-05 -7.8427214e-05 -2.8350207e-05 -508.05495 0 35000 -508.05495 -508.05495 9.8537125e-07 -1.8412019e-06 -1.0719356e-05 1.5516671e-05 -508.05495 0 35100 -508.05495 -508.05495 2.2123593e-09 -5.5830646e-09 -3.7077817e-10 1.2590921e-08 -508.05495 0 35182 -508.05495 -508.05495 5.215917e-10 -1.8519372e-10 8.8464092e-11 1.6615047e-09 -508.05495 0 Loop time of 0.753669 on 1 procs for 578 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 = -508.054945 -508.054945467 -508.054945467 Force two-norm initial, final = 0.0171992 2.21721e-12 Force max component initial, final = 0.0150522 1.31161e-12 Final line search alpha, max atom move = 1 1.31161e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65274 | 0.65274 | 0.65274 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 2.47 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.08153 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35182 -508.05137 -508.05137 -3.5371523 -16.565769 5.1980237 0.75628867 -508.05137 0 35200 -508.05137 -508.05137 0.23904069 -1.1040459 1.0175894 0.80357862 -508.05137 0 35300 -508.05137 -508.05137 0.068509061 0.016305984 -0.10323213 0.29245332 -508.05137 0 35400 -508.05137 -508.05137 -0.0014279724 -0.0016177477 0.0032680123 -0.0059341817 -508.05137 0 35500 -508.05137 -508.05137 7.1617362e-05 0.00010152069 -8.3095511e-06 0.00012164095 -508.05137 0 35600 -508.05137 -508.05137 2.4009821e-10 1.0887673e-08 -1.0209958e-08 4.2579433e-11 -508.05137 0 35700 -508.05137 -508.05137 6.8444032e-09 6.6034856e-09 5.4896965e-09 8.4400275e-09 -508.05137 0 35800 -508.05137 -508.05137 -2.0875574e-09 -1.0447116e-08 7.9299866e-09 -3.7455423e-09 -508.05137 0 35804 -508.05137 -508.05137 9.6863877e-09 5.7108471e-09 2.8881234e-08 -5.5329178e-09 -508.05137 0 Loop time of 0.778459 on 1 procs for 622 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 = -508.051366629 -508.051366987 -508.051366987 Force two-norm initial, final = 0.0138944 2.4762e-11 Force max component initial, final = 0.0130773 2.27992e-11 Final line search alpha, max atom move = 1 2.27992e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69438 | 0.69438 | 0.69438 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 2.49 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.08 Other | | 0.06385 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35804 -508.04831 -508.04831 -5.2991819 -13.964359 2.0965088 -4.0296959 -508.04831 0 35900 -508.04831 -508.04831 0.036526696 -0.17536424 -0.084367648 0.36931198 -508.04831 0 36000 -508.04831 -508.04831 -0.050980239 0.0096380921 -0.015333316 -0.14724549 -508.04831 0 36100 -508.04831 -508.04831 -0.00026134835 0.0071300761 0.011554272 -0.019468393 -508.04831 0 36116 -508.04831 -508.04831 0.010264149 -0.00066884522 0.0033512279 0.028110064 -508.04831 0 Loop time of 0.416516 on 1 procs for 312 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 = -508.048313374 -508.048313856 -508.048313856 Force two-norm initial, final = 0.0119175 2.32687e-05 Force max component initial, final = 0.0110237 2.21904e-05 Final line search alpha, max atom move = 1 2.21904e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37621 | 0.37621 | 0.37621 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094519 | 0.0094519 | 0.0094519 | 0.0 | 2.27 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.08 Other | | 0.03044 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36116 -508.04579 -508.04579 -6.988494 -11.389448 -0.98217361 -8.5938602 -508.04579 0 36200 -508.04579 -508.04579 0.016100676 -0.46750917 0.23069061 0.28512058 -508.04579 0 36300 -508.04579 -508.04579 -0.054945662 -0.15704636 0.073381194 -0.081171822 -508.04579 0 36400 -508.04579 -508.04579 -0.0022058645 -0.050207226 0.0073173297 0.036272303 -508.04579 0 36500 -508.04579 -508.04579 -0.019499442 -0.014734699 -0.02424509 -0.019518538 -508.04579 0 36600 -508.04579 -508.04579 -7.8826795e-07 -5.1785162e-06 2.5578966e-05 -2.2765254e-05 -508.04579 0 36700 -508.04579 -508.04579 -1.6950045e-09 -5.0362676e-09 -4.5914938e-09 4.5427478e-09 -508.04579 0 36796 -508.04579 -508.04579 -9.6340801e-10 -1.6183125e-09 9.9560332e-10 -2.2675148e-09 -508.04579 0 Loop time of 0.809337 on 1 procs for 680 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 = -508.045790035 -508.045790868 -508.045790868 Force two-norm initial, final = 0.0118889 2.79185e-12 Force max component initial, final = 0.00899096 1.79e-12 Final line search alpha, max atom move = 1 1.79e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70936 | 0.70936 | 0.70936 | 0.0 | 87.65 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 2.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.07759 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 36796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36796 -508.0438 -508.0438 -8.6992083 -8.9851976 -4.0624208 -13.050006 -508.0438 0 36800 -508.0438 -508.0438 -13.522156 -0.49133502 -22.36625 -17.708882 -508.0438 0 36900 -508.0438 -508.0438 0.38076158 0.4800155 0.10999062 0.55227861 -508.0438 0 37000 -508.0438 -508.0438 -0.0057292712 0.0017939805 -0.0043201702 -0.014661624 -508.0438 0 37100 -508.0438 -508.0438 0.0022355307 -0.0044635809 0.0010568757 0.010113297 -508.0438 0 37200 -508.0438 -508.0438 -1.0430274e-05 -1.0452809e-05 -9.8837231e-06 -1.095429e-05 -508.0438 0 37290 -508.0438 -508.0438 2.2407547e-08 3.6970581e-08 2.1138094e-08 9.1139669e-09 -508.0438 0 Loop time of 0.573 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 = energy tolerance Energy initial, next-to-last, final = -508.043802034 -508.043803443 -508.043803443 Force two-norm initial, final = 0.0137946 4.35637e-11 Force max component initial, final = 0.0103018 2.91847e-11 Final line search alpha, max atom move = 1 2.91847e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 87.93 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.25 Comm | 0.015512 | 0.015512 | 0.015512 | 0.0 | 2.71 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.05162 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22378 ave 22378 max 22378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22378 Ave neighs/atom = 192.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37290 -508.04236 -508.04236 -10.522113 -6.9643326 -7.1779615 -17.424044 -508.04236 0 37300 -508.04236 -508.04236 0.074089931 0.47415232 -0.51889494 0.26701242 -508.04236 0 37400 -508.04236 -508.04236 -0.0051735893 -0.0031892653 0.0027058601 -0.015037363 -508.04236 0 37500 -508.04236 -508.04236 -0.0010141898 -0.0029427847 -0.0038356369 0.0037358522 -508.04236 0 37600 -508.04236 -508.04236 1.7130579e-05 -5.7366593e-05 -1.2692021e-05 0.00012145035 -508.04236 0 37700 -508.04236 -508.04236 -8.3231036e-08 -1.8550959e-07 -1.5944738e-07 9.5263861e-08 -508.04236 0 37772 -508.04236 -508.04236 5.5248487e-10 -4.706493e-09 -3.5949774e-10 6.7234454e-09 -508.04236 0 Loop time of 1.09106 on 1 procs for 482 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 = -508.042355412 -508.042357628 -508.042357628 Force two-norm initial, final = 0.0169808 7.9195e-12 Force max component initial, final = 0.0137545 5.30747e-12 Final line search alpha, max atom move = 1 5.30747e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9748 | 0.9748 | 0.9748 | 0.0 | 89.34 Neigh | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.18 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 1.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.09881 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37772 -508.04146 -508.04146 -12.563269 -5.5184179 -10.37128 -21.800108 -508.04146 0 37800 -508.04146 -508.04146 0.075717371 0.38450096 4.2657996 -4.4231485 -508.04146 0 37900 -508.04146 -508.04146 -0.02532163 -0.018990709 -0.03429288 -0.022681301 -508.04146 0 38000 -508.04146 -508.04146 0.00044055843 0.00067087593 0.0008474935 -0.00019669414 -508.04146 0 38100 -508.04146 -508.04146 -7.7922927e-07 -1.043712e-05 3.7484441e-06 4.3509879e-06 -508.04146 0 38200 -508.04146 -508.04146 3.0713801e-08 3.9805698e-08 2.2906943e-08 2.9428761e-08 -508.04146 0 38300 -508.04146 -508.04146 9.8137106e-10 3.7996641e-09 -5.3077316e-10 -3.2477776e-10 -508.04146 0 38400 -508.04146 -508.04146 -7.1678059e-10 -2.4997298e-09 -1.6094897e-09 1.9588777e-09 -508.04146 0 38411 -508.04146 -508.04146 5.8088526e-09 2.2441491e-09 4.9166006e-09 1.0265808e-08 -508.04146 0 Loop time of 0.774459 on 1 procs for 639 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 = -508.04145691 -508.041460183 -508.041460183 Force two-norm initial, final = 0.0208825 9.29801e-12 Force max component initial, final = 0.0172088 8.10372e-12 Final line search alpha, max atom move = 1 8.10372e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67468 | 0.67468 | 0.67468 | 0.0 | 87.12 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.28 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 2.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.08 Other | | 0.07389 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38411 -508.04111 -508.04111 -14.940949 -4.8799467 -13.715419 -26.227481 -508.04111 0 38500 -508.04112 -508.04112 0.24973962 0.21074074 0.29624281 0.2422353 -508.04112 0 38600 -508.04112 -508.04112 0.27385574 0.34567588 0.21129625 0.26459509 -508.04112 0 38700 -508.04112 -508.04112 0.086412985 0.084657592 0.071368235 0.10321313 -508.04112 0 38800 -508.04112 -508.04112 0.015743745 0.055027749 -0.12600038 0.11820387 -508.04112 0 38900 -508.04112 -508.04112 7.6244388e-05 0.00087215384 -0.00019218883 -0.00045123185 -508.04112 0 39000 -508.04112 -508.04112 3.823707e-06 -1.3120199e-06 5.8447491e-06 6.9383917e-06 -508.04112 0 39100 -508.04112 -508.04112 1.0121455e-07 7.1972667e-08 1.4742916e-07 8.424182e-08 -508.04112 0 39200 -508.04112 -508.04112 1.5247489e-08 2.4676085e-08 1.0832185e-08 1.0234198e-08 -508.04112 0 39292 -508.04112 -508.04112 1.2866747e-08 1.2594828e-08 3.2408627e-08 -6.4032126e-09 -508.04112 0 Loop time of 1.51951 on 1 procs for 881 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041114387 -508.041118993 -508.041118993 Force two-norm initial, final = 0.0252191 2.85562e-11 Force max component initial, final = 0.0207035 2.55825e-11 Final line search alpha, max atom move = 1 2.55825e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 89.31 Neigh | 0.0077271 | 0.0077271 | 0.0077271 | 0.0 | 0.51 Comm | 0.041323 | 0.041323 | 0.041323 | 0.0 | 2.72 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.06 Other | | 0.1123 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39292 -508.04134 -508.04134 -17.726123 -5.2128857 -17.224721 -30.74076 -508.04134 0 39300 -508.04134 -508.04134 10.893461 16.325639 -10.659172 27.013915 -508.04134 0 39400 -508.04134 -508.04134 0.30363943 0.3718442 0.82974558 -0.2906715 -508.04134 0 39500 -508.04134 -508.04134 -0.057791827 -0.33755987 -0.33964351 0.5038279 -508.04134 0 39600 -508.04134 -508.04134 -0.09251972 0.10546928 -0.13239046 -0.25063798 -508.04134 0 39700 -508.04134 -508.04134 -0.011877307 -0.010483185 -0.006573319 -0.018575417 -508.04134 0 39800 -508.04134 -508.04134 -2.3852444e-05 -4.1689798e-05 -2.274364e-05 -7.1238928e-06 -508.04134 0 39900 -508.04134 -508.04134 1.8151767e-08 -1.2774398e-07 7.8094803e-08 1.0410448e-07 -508.04134 0 40000 -508.04134 -508.04134 4.0252828e-09 -6.3038277e-09 2.3056529e-08 -4.6768525e-09 -508.04134 0 40042 -508.04134 -508.04134 5.3207642e-11 -7.1714017e-10 4.4939753e-10 4.2736557e-10 -508.04134 0 Loop time of 1.13941 on 1 procs for 750 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 = -508.041337289 -508.041343539 -508.041343539 Force two-norm initial, final = 0.0298681 1.9117e-12 Force max component initial, final = 0.0242659 6.20282e-13 Final line search alpha, max atom move = 1 6.20282e-13 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 88.16 Neigh | 0.0059848 | 0.0059848 | 0.0059848 | 0.0 | 0.53 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.1046 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40042 -508.04214 -508.04214 -20.987634 -6.6806634 -20.906235 -35.376005 -508.04214 0 40100 -508.04215 -508.04215 -0.10526518 -0.19646549 -0.21658426 0.097254197 -508.04215 0 40200 -508.04215 -508.04215 0.0017689646 0.0022855901 -0.0041881137 0.0072094174 -508.04215 0 40289 -508.04215 -508.04215 -6.0884238e-05 -0.00012672911 0.00013782985 -0.00019375346 -508.04215 0 Loop time of 0.452553 on 1 procs for 247 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042137041 -508.042145288 -508.042145288 Force two-norm initial, final = 0.0348271 6.09546e-07 Force max component initial, final = 0.0279243 1.67283e-07 Final line search alpha, max atom move = 1 1.67283e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 92.13 Neigh | 0.0045123 | 0.0045123 | 0.0045123 | 0.0 | 1.00 Comm | 0.0075042 | 0.0075042 | 0.0075042 | 0.0 | 1.66 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.06 Other | | 0.02327 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 40289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40289 -508.04353 -508.04353 -24.813827 -9.4552267 -24.813272 -40.17298 -508.04353 0 40300 -508.04354 -508.04354 2.4503556 2.8933954 1.9416527 2.5160186 -508.04354 0 40400 -508.04354 -508.04354 -0.050510909 -0.34599434 0.23193657 -0.03747496 -508.04354 0 40500 -508.04354 -508.04354 -0.0016805251 -0.010249694 -0.0046052052 0.0098133242 -508.04354 0 40600 -508.04354 -508.04354 -0.00060482293 -0.00061938189 -0.0001257482 -0.0010693387 -508.04354 0 40700 -508.04354 -508.04354 -1.4446795e-06 -5.1417784e-05 7.7429465e-05 -3.0345719e-05 -508.04354 0 40800 -508.04354 -508.04354 -7.5534971e-09 5.533436e-08 -4.3126035e-08 -3.4868816e-08 -508.04354 0 40900 -508.04354 -508.04354 2.6804535e-09 9.0830439e-09 -2.3001097e-09 1.2584262e-09 -508.04354 0 Loop time of 0.872272 on 1 procs for 611 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 = -508.043527587 -508.043538233 -508.043538233 Force two-norm initial, final = 0.0401936 8.37961e-12 Force max component initial, final = 0.0317102 7.16948e-12 Final line search alpha, max atom move = 1 7.16948e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76717 | 0.76717 | 0.76717 | 0.0 | 87.95 Neigh | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.82 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.07746 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40900 -508.04552 -508.04552 -28.853387 -12.748468 -28.882483 -44.929208 -508.04552 0 41000 -508.04554 -508.04554 -1.3258417 -1.1206862 -1.3670775 -1.4897615 -508.04554 0 41100 -508.04554 -508.04554 0.0033453486 0.00062922713 0.0030345359 0.0063722827 -508.04554 0 41200 -508.04554 -508.04554 -9.1845533e-06 -5.4819487e-05 0.00012914408 -0.00010187826 -508.04554 0 41300 -508.04554 -508.04554 1.5568472e-06 1.3384883e-06 1.401061e-06 1.9309923e-06 -508.04554 0 41400 -508.04554 -508.04554 -5.4144179e-09 -5.8703939e-09 -4.0741016e-09 -6.2987583e-09 -508.04554 0 41406 -508.04554 -508.04554 2.8688816e-09 3.0396096e-09 3.4965186e-09 2.0705167e-09 -508.04554 0 Loop time of 0.767782 on 1 procs for 506 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 = -508.045524792 -508.04553815 -508.04553815 Force two-norm initial, final = 0.0457359 5.50088e-12 Force max component initial, final = 0.0354636 2.75981e-12 Final line search alpha, max atom move = 1 2.75981e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66524 | 0.66524 | 0.66524 | 0.0 | 86.64 Neigh | 0.0050194 | 0.0050194 | 0.0050194 | 0.0 | 0.65 Comm | 0.041297 | 0.041297 | 0.041297 | 0.0 | 5.38 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.07 Other | | 0.05557 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 41406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41406 -508.04814 -508.04814 -32.839993 -15.993535 -33.036351 -49.490092 -508.04814 0 41500 -508.04816 -508.04816 0.16159401 1.0647311 -5.0210466 4.4410975 -508.04816 0 41600 -508.04816 -508.04816 -0.028172288 -0.33700628 -0.0021943829 0.2546838 -508.04816 0 41700 -508.04816 -508.04816 0.028153566 0.0046673905 0.046081792 0.033711515 -508.04816 0 41760 -508.04816 -508.04816 -0.00241506 -0.001901153 -0.0016285494 -0.0037154774 -508.04816 0 Loop time of 0.420416 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.048143585 -508.048159861 -508.048159861 Force two-norm initial, final = 0.0512254 8.93155e-06 Force max component initial, final = 0.0390625 2.9326e-06 Final line search alpha, max atom move = 1 2.9326e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3651 | 0.3651 | 0.3651 | 0.0 | 86.84 Neigh | 0.0058596 | 0.0058596 | 0.0058596 | 0.0 | 1.39 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 2.76 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.09 Other | | 0.03743 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41760 -508.0514 -508.0514 -36.817142 -19.314925 -37.262573 -53.873926 -508.0514 0 41800 -508.05142 -508.05142 -0.40691012 -3.3828052 0.16087259 2.0012023 -508.05142 0 41900 -508.05142 -508.05142 -1.1384074 -3.4317847 -0.59854369 0.61510636 -508.05142 0 42000 -508.05142 -508.05142 -0.94299006 -1.9614277 -0.66779875 -0.19974378 -508.05142 0 42100 -508.05142 -508.05142 -0.41367501 -0.9898711 -0.27519553 0.024041592 -508.05142 0 42200 -508.05142 -508.05142 0.030971095 0.046553602 0.0080004154 0.038359267 -508.05142 0 42300 -508.05142 -508.05142 7.0911382e-05 -0.00059926267 0.00071970279 9.2294025e-05 -508.05142 0 42400 -508.05142 -508.05142 -0.00015462104 -0.00034605427 -0.00025923738 0.00014142853 -508.05142 0 42500 -508.05142 -508.05142 1.2772996e-05 1.3121221e-05 1.1913277e-05 1.3284489e-05 -508.05142 0 42600 -508.05142 -508.05142 8.7566868e-09 2.4555458e-08 5.8066026e-10 1.1339421e-09 -508.05142 0 42651 -508.05142 -508.05142 -2.9803895e-09 -1.5552453e-09 -4.0249851e-09 -3.3609382e-09 -508.05142 0 Loop time of 1.2528 on 1 procs for 891 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 = -508.051397414 -508.051416805 -508.051416805 Force two-norm initial, final = 0.0566851 7.43609e-12 Force max component initial, final = 0.0425214 3.17672e-12 Final line search alpha, max atom move = 1 3.17672e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 87.36 Neigh | 0.0067668 | 0.0067668 | 0.0067668 | 0.0 | 0.54 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 2.40 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.1204 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42651 -508.0553 -508.0553 -40.550687 -22.227911 -41.48988 -57.934269 -508.0553 0 42700 -508.05532 -508.05532 0.27238497 -2.1770988 2.3137997 0.68045406 -508.05532 0 42800 -508.05532 -508.05532 0.015072678 -0.24513044 -0.06071899 0.35106746 -508.05532 0 42829 -508.05532 -508.05532 -0.0097960049 -0.018942647 0.0035323056 -0.013977673 -508.05532 0 Loop time of 0.255574 on 1 procs for 178 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 = -508.055298101 -508.055320686 -508.055320686 Force two-norm initial, final = 0.0618809 1.95139e-05 Force max component initial, final = 0.0457245 1.495e-05 Final line search alpha, max atom move = 1 1.495e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2095 | 0.2095 | 0.2095 | 0.0 | 81.97 Neigh | 0.0054111 | 0.0054111 | 0.0054111 | 0.0 | 2.12 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 8.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.07 Other | | 0.01881 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42829 -508.05985 -508.05985 -43.626127 -23.828162 -45.611313 -61.438905 -508.05985 0 42900 -508.05988 -508.05988 1.7452458 4.3187646 0.6753142 0.24165873 -508.05988 0 43000 -508.05988 -508.05988 -0.0052852307 -0.035074334 -0.86081771 0.88003635 -508.05988 0 43100 -508.05988 -508.05988 -0.50032112 -1.0436001 -0.7185139 0.26115058 -508.05988 0 43200 -508.05988 -508.05988 -0.17917722 -0.11916938 -0.22330931 -0.19505298 -508.05988 0 43300 -508.05988 -508.05988 -3.8628701e-05 0.0001449627 0.0001559414 -0.0004167902 -508.05988 0 43400 -508.05988 -508.05988 -1.0274314e-05 -1.9321198e-05 -2.0507791e-06 -9.4509648e-06 -508.05988 0 43467 -508.05988 -508.05988 -2.3996586e-07 -1.069712e-07 -3.1699553e-07 -2.9593084e-07 -508.05988 0 Loop time of 0.825836 on 1 procs for 638 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 = -508.059852913 -508.059878565 -508.059878565 Force two-norm initial, final = 0.0663965 3.53185e-10 Force max component initial, final = 0.0484887 2.50169e-10 Final line search alpha, max atom move = 1 2.50169e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6987 | 0.6987 | 0.6987 | 0.0 | 84.60 Neigh | 0.0097244 | 0.0097244 | 0.0097244 | 0.0 | 1.18 Comm | 0.032673 | 0.032673 | 0.032673 | 0.0 | 3.96 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.08391 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43467 -508.06506 -508.06506 -46.004391 -24.081286 -49.613382 -64.318505 -508.06506 0 43500 -508.06509 -508.06509 -13.20013 -22.338557 -7.0900216 -10.17181 -508.06509 0 43600 -508.06509 -508.06509 -0.060902225 0.021843647 -0.15219626 -0.052354068 -508.06509 0 43700 -508.06509 -508.06509 0.002557545 -0.021982036 0.034730143 -0.0050754723 -508.06509 0 43800 -508.06509 -508.06509 0.0010116843 0.0010795771 0.00073191116 0.0012235647 -508.06509 0 43900 -508.06509 -508.06509 -3.8779934e-07 7.4414598e-08 -1.7346847e-06 4.9687212e-07 -508.06509 0 44000 -508.06509 -508.06509 -1.538718e-09 1.0679029e-08 -9.3000587e-09 -5.9951241e-09 -508.06509 0 44072 -508.06509 -508.06509 7.2591798e-09 2.6343316e-09 -6.1589119e-10 1.9759099e-08 -508.06509 0 Loop time of 0.977017 on 1 procs for 605 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 = -508.065062936 -508.065091434 -508.065091434 Force two-norm initial, final = 0.0701827 1.6129e-11 Force max component initial, final = 0.0507592 1.55933e-11 Final line search alpha, max atom move = 1 1.55933e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8714 | 0.8714 | 0.8714 | 0.0 | 89.19 Neigh | 0.011265 | 0.011265 | 0.011265 | 0.0 | 1.15 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 3.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.07 Other | | 0.06188 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44072 -508.07092 -508.07092 -47.712571 -23.110036 -53.47313 -66.554548 -508.07092 0 44100 -508.07095 -508.07095 4.7094336 3.3618172 6.5954173 4.1710662 -508.07095 0 44200 -508.07095 -508.07095 0.011315651 0.024597829 0.068944766 -0.059595642 -508.07095 0 44300 -508.07095 -508.07095 -0.0010484318 -0.0004963379 -0.0029476212 0.00029866376 -508.07095 0 44400 -508.07095 -508.07095 2.6661078e-05 3.1726567e-07 3.7482439e-05 4.218353e-05 -508.07095 0 44500 -508.07095 -508.07095 -2.0479469e-07 -3.9317281e-07 -2.6988224e-07 4.8670974e-08 -508.07095 0 44600 -508.07095 -508.07095 6.9017863e-09 6.7224132e-09 1.199476e-08 1.988186e-09 -508.07095 0 44640 -508.07095 -508.07095 2.4205953e-09 1.2848658e-09 1.1159066e-09 4.8610136e-09 -508.07095 0 Loop time of 0.774946 on 1 procs for 568 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 = -508.07092319 -508.070954164 -508.070954164 Force two-norm initial, final = 0.0732763 4.39954e-12 Force max component initial, final = 0.0525215 3.83601e-12 Final line search alpha, max atom move = 1 3.83601e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67332 | 0.67332 | 0.67332 | 0.0 | 86.89 Neigh | 0.0090127 | 0.0090127 | 0.0090127 | 0.0 | 1.16 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 2.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.07387 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44640 -508.07742 -508.07742 -48.113663 -20.11793 -57.182924 -67.040135 -508.07742 0 44700 -508.07745 -508.07745 1.9720453 2.2669049 6.4032849 -2.7540538 -508.07745 0 44800 -508.07745 -508.07745 -0.92038071 -1.6870598 -1.6731708 0.5990885 -508.07745 0 44900 -508.07745 -508.07745 0.029115946 0.26479851 -0.1252354 -0.052215273 -508.07745 0 45000 -508.07745 -508.07745 -0.001484382 0.00038980283 0.001155141 -0.0059980897 -508.07745 0 45100 -508.07745 -508.07745 0.00011123086 0.0001094531 0.00012266367 0.0001015758 -508.07745 0 45125 -508.07745 -508.07745 2.5035428e-08 -3.0660813e-06 1.8781345e-06 1.2630531e-06 -508.07745 0 Loop time of 0.725257 on 1 procs for 485 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 = -508.077419721 -508.077451741 -508.077451741 Force two-norm initial, final = 0.0748864 3.97893e-09 Force max component initial, final = 0.0529023 2.4194e-09 Final line search alpha, max atom move = 1 2.4194e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63309 | 0.63309 | 0.63309 | 0.0 | 87.29 Neigh | 0.0071855 | 0.0071855 | 0.0071855 | 0.0 | 0.99 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 4.39 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.05248 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45125 -508.08452 -508.08452 -47.020107 -14.966971 -60.728235 -65.365117 -508.08452 0 45200 -508.08455 -508.08455 1.602608 0.88399916 0.92341577 3.0004091 -508.08455 0 45300 -508.08455 -508.08455 0.53534602 0.97801668 0.92196644 -0.29394508 -508.08455 0 45400 -508.08455 -508.08455 -0.97633048 -0.59674306 -0.8744962 -1.4577522 -508.08455 0 45500 -508.08455 -508.08455 0.079813922 0.2427841 0.28785795 -0.29120029 -508.08455 0 45600 -508.08455 -508.08455 -7.8710576e-05 -0.0022859709 -0.00028622024 0.0023360595 -508.08455 0 45700 -508.08455 -508.08455 9.7853094e-08 -4.3785752e-07 8.843462e-07 -1.529294e-07 -508.08455 0 45800 -508.08455 -508.08455 9.4846215e-10 -1.2843649e-08 1.2991142e-08 2.6978941e-09 -508.08455 0 45845 -508.08455 -508.08455 1.4424864e-09 5.1252115e-09 7.8357348e-10 -1.5813257e-09 -508.08455 0 Loop time of 1.47803 on 1 procs for 720 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 = -508.084521912 -508.084553325 -508.084553325 Force two-norm initial, final = 0.0749412 5.84798e-12 Force max component initial, final = 0.0515782 4.04403e-12 Final line search alpha, max atom move = 1 4.04403e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 90.85 Neigh | 0.0060656 | 0.0060656 | 0.0060656 | 0.0 | 0.41 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 2.60 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.05 Other | | 0.0898 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45845 -508.09219 -508.09219 -44.846489 -8.3353925 -64.095209 -62.108866 -508.09219 0 45900 -508.09221 -508.09221 2.2020234 -5.2374545 6.2923037 5.5512211 -508.09221 0 46000 -508.09222 -508.09222 0.20676933 0.18318393 0.22960974 0.20751432 -508.09222 0 46100 -508.09222 -508.09222 -0.043961532 -0.067943587 0.0079993605 -0.071940369 -508.09222 0 46200 -508.09222 -508.09222 -0.00027505601 -0.00026767947 -0.00042429562 -0.00013319293 -508.09222 0 46300 -508.09222 -508.09222 -1.0053463e-06 1.5481358e-05 -7.0215914e-06 -1.1475805e-05 -508.09222 0 46400 -508.09222 -508.09222 -5.9964169e-09 -1.3645471e-08 -7.8567794e-09 3.5129994e-09 -508.09222 0 46442 -508.09222 -508.09222 -3.3526441e-09 -1.5615461e-09 -9.1625153e-09 6.6612908e-10 -508.09222 0 Loop time of 1.08059 on 1 procs for 597 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 = -508.092185405 -508.092215296 -508.092215296 Force two-norm initial, final = 0.0742045 8.11361e-12 Force max component initial, final = 0.0505739 7.22942e-12 Final line search alpha, max atom move = 1 7.22942e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97594 | 0.97594 | 0.97594 | 0.0 | 90.32 Neigh | 0.0074112 | 0.0074112 | 0.0074112 | 0.0 | 0.69 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 1.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.07801 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46442 -508.10036 -508.10036 -41.486693 -0.16663662 -67.27423 -57.019213 -508.10036 0 46500 -508.10038 -508.10038 -0.32467566 -1.8060058 0.40984862 0.42213017 -508.10038 0 46600 -508.10038 -508.10038 -0.48823439 0.19889441 -0.39791456 -1.265683 -508.10038 0 46700 -508.10038 -508.10038 0.15694928 -0.19470223 0.1744538 0.49109626 -508.10038 0 46800 -508.10038 -508.10038 -0.2788468 -0.39297669 -0.16247286 -0.28109086 -508.10038 0 46900 -508.10038 -508.10038 0.0052798827 0.0031322472 0.0064641198 0.006243281 -508.10038 0 47000 -508.10038 -508.10038 1.3697976e-06 -5.7571996e-06 1.5534537e-06 8.3131387e-06 -508.10038 0 47100 -508.10038 -508.10038 1.0067123e-06 1.1159418e-06 9.4015741e-07 9.6403755e-07 -508.10038 0 47200 -508.10038 -508.10038 3.2374458e-09 -2.9422291e-09 5.1478335e-09 7.506733e-09 -508.10038 0 47300 -508.10038 -508.10038 -6.774611e-09 -4.1263421e-09 -4.65199e-09 -1.1545501e-08 -508.10038 0 47305 -508.10038 -508.10038 5.3114149e-09 4.7415667e-09 5.0532975e-09 6.1393803e-09 -508.10038 0 Loop time of 1.27262 on 1 procs for 863 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.100356304 -508.100383604 -508.100383604 Force two-norm initial, final = 0.0728786 8.1402e-12 Force max component initial, final = 0.05308 4.84397e-12 Final line search alpha, max atom move = 1 4.84397e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 88.23 Neigh | 0.0037353 | 0.0037353 | 0.0037353 | 0.0 | 0.29 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 3.05 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1061 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47305 -508.10897 -508.10897 -36.686726 9.7831675 -70.255259 -49.588085 -508.10897 0 47400 -508.10899 -508.10899 0.75960545 1.0471599 1.4031782 -0.1715218 -508.10899 0 47500 -508.10899 -508.10899 0.096008797 -0.0048336279 -1.2801607 1.5730207 -508.10899 0 47600 -508.10899 -508.10899 -0.11541983 -0.00061043212 0.16458888 -0.51023793 -508.10899 0 47607 -508.10899 -508.10899 0.025020117 -0.054532727 0.12594413 0.0036489535 -508.10899 0 Loop time of 0.345828 on 1 procs for 302 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 = -508.108966703 -508.108990022 -508.108990022 Force two-norm initial, final = 0.0712395 0.000126282 Force max component initial, final = 0.0554299 9.9366e-05 Final line search alpha, max atom move = 1 9.9366e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29977 | 0.29977 | 0.29977 | 0.0 | 86.68 Neigh | 0.0053504 | 0.0053504 | 0.0053504 | 0.0 | 1.55 Comm | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 2.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.09 Other | | 0.03078 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47607 -508.11794 -508.11794 -30.975549 20.60635 -72.902138 -40.630859 -508.11794 0 47700 -508.11796 -508.11796 -1.5067676 -2.0408154 -3.7039936 1.2245064 -508.11796 0 47800 -508.11796 -508.11796 0.60930034 0.68142811 0.52112856 0.62534436 -508.11796 0 47900 -508.11796 -508.11796 -0.34256215 -0.39351158 -0.28575787 -0.34841701 -508.11796 0 48000 -508.11796 -508.11796 -7.7692582e-05 0.044616835 0.018268662 -0.063118574 -508.11796 0 48100 -508.11796 -508.11796 -1.6556296e-05 -1.8669294e-05 9.1482729e-06 -4.0147865e-05 -508.11796 0 48200 -508.11796 -508.11796 -1.2405168e-07 -8.8572131e-06 1.0570494e-05 -2.0854357e-06 -508.11796 0 48300 -508.11796 -508.11796 -1.7631889e-08 -5.2777896e-08 6.6301976e-08 -6.6419747e-08 -508.11796 0 48370 -508.11796 -508.11796 7.4289731e-09 2.031165e-08 -1.066305e-08 1.2638319e-08 -508.11796 0 Loop time of 1.52451 on 1 procs for 763 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 = -508.117936639 -508.117955435 -508.117955435 Force two-norm initial, final = 0.0703094 2.59766e-11 Force max component initial, final = 0.0575163 1.60242e-11 Final line search alpha, max atom move = 1 1.60242e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 87.57 Neigh | 0.0063355 | 0.0063355 | 0.0063355 | 0.0 | 0.42 Comm | 0.052223 | 0.052223 | 0.052223 | 0.0 | 3.43 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1299 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48370 -508.12718 -508.12718 -24.916503 31.736898 -75.585243 -30.901163 -508.12718 0 48400 -508.1272 -508.1272 1.2545569 3.3682453 0.7424912 -0.34706586 -508.1272 0 48500 -508.1272 -508.1272 0.72508119 -0.44623451 2.1645213 0.45695677 -508.1272 0 48600 -508.1272 -508.1272 -0.36604113 1.3655343 0.33847287 -2.8021306 -508.1272 0 48700 -508.1272 -508.1272 -0.42521771 -0.74290162 -0.3686775 -0.16407401 -508.1272 0 48800 -508.1272 -508.1272 -0.33114909 -0.46123476 -0.20114905 -0.33106345 -508.1272 0 48900 -508.1272 -508.1272 -0.00089072654 -0.0090299151 0.0026548245 0.003702911 -508.1272 0 49000 -508.1272 -508.1272 -0.00017405472 -0.00022061079 -0.00014059914 -0.00016095422 -508.1272 0 49100 -508.1272 -508.1272 1.3298151e-06 -5.8094329e-06 9.2107568e-06 5.8812137e-07 -508.1272 0 49183 -508.1272 -508.1272 -9.2403276e-09 1.9742706e-08 -9.7968987e-10 -4.6483999e-08 -508.1272 0 Loop time of 1.4825 on 1 procs for 813 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.127181363 -508.127196045 -508.127196045 Force two-norm initial, final = 0.071069 4.47843e-11 Force max component initial, final = 0.0596315 3.66723e-11 Final line search alpha, max atom move = 1 3.66723e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2621 | 1.2621 | 1.2621 | 0.0 | 85.13 Neigh | 0.01905 | 0.01905 | 0.01905 | 0.0 | 1.28 Comm | 0.039718 | 0.039718 | 0.039718 | 0.0 | 2.68 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1606 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49183 -508.13662 -508.13662 -18.796229 42.495312 -77.925316 -20.958682 -508.13662 0 49200 -508.13663 -508.13663 1.0490391 1.7026466 -0.11160116 1.556072 -508.13663 0 49300 -508.13663 -508.13663 1.8979499 2.9936169 0.99461778 1.7056151 -508.13663 0 49400 -508.13663 -508.13663 -0.24337612 0.76572811 -0.90617954 -0.58967693 -508.13663 0 49500 -508.13663 -508.13663 -0.17848224 -0.29369687 -0.72903091 0.48728107 -508.13663 0 49596 -508.13663 -508.13663 0.00067656695 0.0030490182 -0.0003517726 -0.0006675448 -508.13663 0 Loop time of 0.428426 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 = -508.136616811 -508.136627998 -508.136627998 Force two-norm initial, final = 0.0733947 1.53939e-05 Force max component initial, final = 0.0614762 3.51741e-06 Final line search alpha, max atom move = 1 3.51741e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37927 | 0.37927 | 0.37927 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 2.68 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.10 Other | | 0.03718 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49596 -508.14616 -508.14616 -12.892947 52.591563 -80.049144 -11.221261 -508.14616 0 49600 -508.14617 -508.14617 53.335074 61.49409 45.028454 53.482677 -508.14617 0 49700 -508.14617 -508.14617 0.17787019 0.17867392 0.12041218 0.23452447 -508.14617 0 49800 -508.14617 -508.14617 0.044565719 0.025853324 0.065778876 0.042064958 -508.14617 0 49900 -508.14617 -508.14617 5.9656225e-05 0.00011704064 -1.9201026e-05 8.1129059e-05 -508.14617 0 50000 -508.14617 -508.14617 -1.4909174e-06 2.3194015e-05 4.1838954e-06 -3.1850663e-05 -508.14617 0 50100 -508.14617 -508.14617 -4.2447058e-09 -7.5171491e-09 -1.4704767e-09 -3.7464917e-09 -508.14617 0 50145 -508.14617 -508.14617 1.8685812e-09 7.1685731e-09 2.8711525e-09 -4.4339819e-09 -508.14617 0 Loop time of 0.586282 on 1 procs for 549 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 = -508.1461619 -508.146170438 -508.146170438 Force two-norm initial, final = 0.0770986 7.32507e-12 Force max component initial, final = 0.0631506 5.65505e-12 Final line search alpha, max atom move = 1 5.65505e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51922 | 0.51922 | 0.51922 | 0.0 | 88.56 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.15 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 2.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.05003 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50145 -508.15574 -508.15574 -7.3765636 61.804591 -81.958259 -1.9760233 -508.15574 0 50200 -508.15575 -508.15575 -0.19299344 0.3143672 2.245614 -3.1389615 -508.15575 0 50300 -508.15575 -508.15575 -0.46466947 -0.507613 -0.37465896 -0.51173646 -508.15575 0 50400 -508.15575 -508.15575 0.0052523241 -0.030237783 0.03436307 0.011631685 -508.15575 0 50500 -508.15575 -508.15575 0.050863727 0.04996058 0.052789893 0.049840708 -508.15575 0 50600 -508.15575 -508.15575 1.3482503e-06 3.532444e-06 3.2535141e-06 -2.7412071e-06 -508.15575 0 50700 -508.15575 -508.15575 2.034799e-08 -6.428149e-08 8.989165e-08 3.543381e-08 -508.15575 0 50800 -508.15575 -508.15575 -5.7187639e-09 -6.0119406e-09 -7.1900392e-09 -3.954312e-09 -508.15575 0 50808 -508.15575 -508.15575 -3.3493967e-09 -1.1117395e-09 -2.7468545e-09 -6.1895961e-09 -508.15575 0 Loop time of 0.677268 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.155740617 -508.155747355 -508.155747355 Force two-norm initial, final = 0.0816924 7.08437e-12 Force max component initial, final = 0.064656 4.88287e-12 Final line search alpha, max atom move = 1 4.88287e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60069 | 0.60069 | 0.60069 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 2.66 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05779 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50808 -508.16528 -508.16528 -2.346654 70.034297 -83.65736 6.5831003 -508.16528 0 50900 -508.16529 -508.16529 -0.088988665 -0.31584682 -0.14038289 0.18926371 -508.16529 0 51000 -508.16529 -508.16529 -0.047028983 -0.02701001 -0.02005879 -0.094018149 -508.16529 0 51100 -508.16529 -508.16529 0.025722961 0.03005498 0.041240334 0.0058735669 -508.16529 0 51200 -508.16529 -508.16529 0.00096273553 0.00086018474 0.00072336031 0.0013046615 -508.16529 0 51300 -508.16529 -508.16529 2.1902689e-09 -7.8771819e-09 1.8125408e-10 1.4266734e-08 -508.16529 0 51396 -508.16529 -508.16529 -4.5031309e-09 -4.7681029e-09 -5.0657641e-09 -3.6755258e-09 -508.16529 0 Loop time of 0.871165 on 1 procs for 588 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 = -508.165282906 -508.165288566 -508.165288566 Force two-norm initial, final = 0.0866949 7.47483e-12 Force max component initial, final = 0.0659959 3.99646e-12 Final line search alpha, max atom move = 1 3.99646e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77354 | 0.77354 | 0.77354 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028616 | 0.028616 | 0.028616 | 0.0 | 3.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.0683 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51396 -508.17472 -508.17472 2.1437221 77.239449 -85.148635 14.340352 -508.17472 0 51400 -508.17473 -508.17473 6.337505 -2.8082505 24.047222 -2.2264559 -508.17473 0 51500 -508.17473 -508.17473 0.45073945 0.32089296 0.9747471 0.056578292 -508.17473 0 51600 -508.17473 -508.17473 -0.0093136277 -0.027002392 -0.0048057442 0.0038672537 -508.17473 0 51700 -508.17473 -508.17473 0.00020309874 0.00094425592 6.4155431e-05 -0.00039911512 -508.17473 0 51800 -508.17473 -508.17473 -3.7984062e-07 6.4243394e-06 -9.4738941e-06 1.9100329e-06 -508.17473 0 51900 -508.17473 -508.17473 -3.4084351e-09 -6.4828982e-09 -2.6590679e-09 -1.0833393e-09 -508.17473 0 51981 -508.17473 -508.17473 -6.164677e-10 2.1584298e-09 -5.2934942e-10 -3.4784834e-09 -508.17473 0 Loop time of 0.837472 on 1 procs for 585 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 = -508.17472494 -508.174730099 -508.174730099 Force two-norm initial, final = 0.0917091 4.70748e-12 Force max component initial, final = 0.0671722 2.7441e-12 Final line search alpha, max atom move = 1 2.7441e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74269 | 0.74269 | 0.74269 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039647 | 0.039647 | 0.039647 | 0.0 | 4.73 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.05442 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51981 -508.18401 -508.18401 6.0749169 83.432233 -86.435891 21.228409 -508.18401 0 52000 -508.18401 -508.18401 0.12598634 0.28773087 0.21746257 -0.12723442 -508.18401 0 52100 -508.18401 -508.18401 0.0039672212 1.1922782 -0.35070991 -0.82966663 -508.18401 0 52200 -508.18401 -508.18401 -0.054683205 -0.016809858 -0.099632416 -0.047607341 -508.18401 0 52300 -508.18401 -508.18401 0.00838544 0.074554509 -0.10040003 0.051001837 -508.18401 0 52400 -508.18401 -508.18401 0.00052588411 0.00040552075 0.00044787791 0.00072425368 -508.18401 0 52500 -508.18401 -508.18401 1.0143962e-07 2.6995755e-07 2.544942e-08 8.911901e-09 -508.18401 0 52593 -508.18401 -508.18401 2.804067e-09 3.1086342e-09 2.5225659e-09 2.7810009e-09 -508.18401 0 Loop time of 0.622156 on 1 procs for 612 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.184009122 -508.184014205 -508.184014205 Force two-norm initial, final = 0.0964551 6.23737e-12 Force max component initial, final = 0.0681878 2.45226e-12 Final line search alpha, max atom move = 1 2.45226e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54906 | 0.54906 | 0.54906 | 0.0 | 88.25 Neigh | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.28 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 2.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.0539 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52593 -508.19308 -508.19308 9.4504507 88.65827 -87.523044 27.216127 -508.19308 0 52600 -508.19309 -508.19309 1.2485328 1.2924533 1.6846122 0.76853286 -508.19309 0 52700 -508.19309 -508.19309 0.90280104 1.330502 2.2474007 -0.8694996 -508.19309 0 52800 -508.19309 -508.19309 -0.31134161 -0.38556902 0.35428648 -0.90274228 -508.19309 0 52900 -508.19309 -508.19309 -0.15302968 -0.18446051 -0.1819647 -0.092663837 -508.19309 0 53000 -508.19309 -508.19309 -0.1014913 -0.10301879 -0.085835154 -0.11561994 -508.19309 0 53100 -508.19309 -508.19309 6.6583427e-05 4.1589816e-05 6.2135551e-05 9.6024914e-05 -508.19309 0 53200 -508.19309 -508.19309 -2.6486137e-07 8.4024852e-07 -7.0744584e-08 -1.5640881e-06 -508.19309 0 53300 -508.19309 -508.19309 2.4408754e-09 4.3903659e-09 9.2280663e-10 2.0094536e-09 -508.19309 0 53400 -508.19309 -508.19309 4.1317411e-10 4.5137376e-09 -1.5402628e-09 -1.7339525e-09 -508.19309 0 53402 -508.19309 -508.19309 -1.9466673e-09 -3.6380932e-09 -1.0812068e-09 -1.1207019e-09 -508.19309 0 Loop time of 0.838158 on 1 procs for 809 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 = -508.193083846 -508.193089137 -508.193089137 Force two-norm initial, final = 0.100752 3.5013e-12 Force max component initial, final = 0.0699413 2.86994e-12 Final line search alpha, max atom move = 1 2.86994e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74135 | 0.74135 | 0.74135 | 0.0 | 88.45 Neigh | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.15 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 2.67 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.07221 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53402 -508.2019 -508.2019 12.290002 92.984462 -88.413463 32.299009 -508.2019 0 53500 -508.20191 -508.20191 -1.9885126 -0.13090351 -3.6395978 -2.1950366 -508.20191 0 53600 -508.20191 -508.20191 0.93138155 1.5150948 0.34835214 0.93069767 -508.20191 0 53700 -508.20191 -508.20191 -0.3315023 -0.18341356 -0.50327654 -0.30781679 -508.20191 0 53800 -508.20191 -508.20191 -0.015683907 -0.0094431542 -0.021761831 -0.015846736 -508.20191 0 53900 -508.20191 -508.20191 -1.175583e-07 3.2245035e-07 -9.8292698e-07 3.0780174e-07 -508.20191 0 54000 -508.20191 -508.20191 3.0684594e-08 2.6585464e-09 2.7367402e-08 6.2027832e-08 -508.20191 0 54100 -508.20191 -508.20191 -2.9889305e-08 -1.7945072e-08 -3.7742035e-08 -3.3980808e-08 -508.20191 0 54200 -508.20191 -508.20191 1.8516539e-09 4.6739284e-09 -5.7054061e-09 6.5864393e-09 -508.20191 0 54244 -508.20191 -508.20191 7.1683581e-09 4.1255068e-09 5.227906e-09 1.2151662e-08 -508.20191 0 Loop time of 1.29946 on 1 procs for 842 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 = -508.20190313 -508.201908792 -508.201908792 Force two-norm initial, final = 0.104496 1.19116e-11 Force max component initial, final = 0.0733548 9.58632e-12 Final line search alpha, max atom move = 1 9.58632e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 87.89 Neigh | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Comm | 0.042534 | 0.042534 | 0.042534 | 0.0 | 3.27 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.07 Other | | 0.1128 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 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 : 54244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54244 -508.21043 -508.21043 14.623164 96.489581 -89.11082 36.490732 -508.21043 0 54300 -508.21043 -508.21043 -0.63703716 -1.1395218 1.0068316 -1.7784213 -508.21043 0 54400 -508.21043 -508.21043 0.32154493 -0.058644607 0.91840354 0.10487586 -508.21043 0 54500 -508.21043 -508.21043 0.18541005 0.72267966 0.026723112 -0.1931726 -508.21043 0 54600 -508.21043 -508.21043 0.021837801 0.84215312 -0.56435989 -0.21227982 -508.21043 0 54700 -508.21043 -508.21043 6.4967551e-05 -0.00043392825 0.00073039472 -0.00010156382 -508.21043 0 54800 -508.21043 -508.21043 -2.5312542e-06 -1.4429866e-06 -3.7325779e-06 -2.4181981e-06 -508.21043 0 54900 -508.21043 -508.21043 3.7911096e-08 -6.0944345e-09 5.0646102e-08 6.9181619e-08 -508.21043 0 54985 -508.21043 -508.21043 1.7434495e-09 2.762254e-10 3.863091e-09 1.0910322e-09 -508.21043 0 Loop time of 1.37915 on 1 procs for 741 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 = -508.210426179 -508.21043228 -508.21043228 Force two-norm initial, final = 0.107637 3.77434e-12 Force max component initial, final = 0.0761208 3.04779e-12 Final line search alpha, max atom move = 1 3.04779e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 89.68 Neigh | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.16 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 1.58 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.1175 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22414 ave 22414 max 22414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22414 Ave neighs/atom = 193.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54985 -508.21862 -508.21862 16.475734 99.252418 -89.639288 39.814071 -508.21862 0 55000 -508.21862 -508.21862 0.0038752233 2.1523263 -0.41859923 -1.7221014 -508.21862 0 55100 -508.21862 -508.21862 0.11031123 0.46388548 -0.52645813 0.39350635 -508.21862 0 55200 -508.21862 -508.21862 0.00020905998 0.00018565617 -6.1727759e-05 0.00050325152 -508.21862 0 55300 -508.21862 -508.21862 1.9285041e-06 3.7296632e-05 2.2562864e-05 -5.4073984e-05 -508.21862 0 55400 -508.21862 -508.21862 4.0530294e-07 -1.1748422e-07 4.3234249e-07 9.0105057e-07 -508.21862 0 55500 -508.21862 -508.21862 3.3171025e-09 1.3659666e-08 -1.7332654e-09 -1.975093e-09 -508.21862 0 55600 -508.21862 -508.21862 7.5699352e-10 8.0909236e-09 -7.3694548e-09 1.5495117e-09 -508.21862 0 55642 -508.21862 -508.21862 1.0976623e-08 1.1717277e-08 9.0123935e-09 1.2200198e-08 -508.21862 0 Loop time of 1.22018 on 1 procs for 657 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.218616916 -508.218623452 -508.218623452 Force two-norm initial, final = 0.110169 1.51713e-11 Force max component initial, final = 0.0783013 9.62483e-12 Final line search alpha, max atom move = 1 9.62483e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 87.45 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.39 Comm | 0.061468 | 0.061468 | 0.061468 | 0.0 | 5.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.08601 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55642 -508.22644 -508.22644 17.875187 101.35227 -90.025038 42.298332 -508.22644 0 55700 -508.22645 -508.22645 -1.3508435 -3.4307243 -1.801943 1.1801368 -508.22645 0 55800 -508.22645 -508.22645 -0.83248968 -0.7926062 -1.7389619 0.03409902 -508.22645 0 55900 -508.22645 -508.22645 -0.25133887 -0.4307945 0.062803154 -0.38602526 -508.22645 0 56000 -508.22645 -508.22645 -0.023145859 -0.06463689 0.017873133 -0.022673821 -508.22645 0 56098 -508.22645 -508.22645 -9.6957958e-07 -7.5981582e-07 -2.1446397e-08 -2.1274765e-06 -508.22645 0 Loop time of 0.804712 on 1 procs for 456 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.226443481 -508.226450397 -508.226450397 Force two-norm initial, final = 0.112111 7.46994e-09 Force max component initial, final = 0.079959 1.94297e-09 Final line search alpha, max atom move = 1 1.94297e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71787 | 0.71787 | 0.71787 | 0.0 | 89.21 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.18 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 1.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.06917 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22406 ave 22406 max 22406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22406 Ave neighs/atom = 193.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56098 -508.23388 -508.23388 18.858992 102.87149 -90.275734 43.981222 -508.23388 0 56100 -508.23388 -508.23388 -0.16708424 1.6149631 0.73697801 -2.8531938 -508.23388 0 56200 -508.23388 -508.23388 0.4010762 0.13263672 0.45936259 0.6112293 -508.23388 0 56300 -508.23388 -508.23388 0.1631106 0.18733193 0.13381033 0.16818955 -508.23388 0 56400 -508.23388 -508.23388 0.0025858744 0.002637428 0.0026981021 0.0024220932 -508.23388 0 56500 -508.23388 -508.23388 -5.6359809e-05 7.9965662e-05 -0.00021655528 -3.248981e-05 -508.23388 0 56600 -508.23388 -508.23388 3.2304749e-08 8.7962862e-08 -2.8005148e-08 3.6956533e-08 -508.23388 0 56700 -508.23388 -508.23388 4.6199333e-09 4.1918588e-09 6.7549612e-09 2.9129799e-09 -508.23388 0 56712 -508.23388 -508.23388 -2.8220787e-08 -3.8240767e-08 -3.3159824e-08 -1.326177e-08 -508.23388 0 Loop time of 1.05887 on 1 procs for 614 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 = -508.233877758 -508.233884963 -508.233884963 Force two-norm initial, final = 0.113492 4.14478e-11 Force max component initial, final = 0.0811588 3.01685e-11 Final line search alpha, max atom move = 1 3.01685e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97501 | 0.97501 | 0.97501 | 0.0 | 92.08 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.12 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 1.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.06 Other | | 0.06275 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22390 ave 22390 max 22390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22390 Ave neighs/atom = 193.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56712 -508.24089 -508.24089 19.460119 103.88624 -90.405963 44.900076 -508.24089 0 56800 -508.2409 -508.2409 -0.49404556 -0.1566483 -0.83031405 -0.49517433 -508.2409 0 56900 -508.2409 -508.2409 -0.019408473 -0.035262146 -0.01586338 -0.0070998924 -508.2409 0 57000 -508.2409 -508.2409 -1.2953931e-05 -2.8304291e-05 9.97734e-06 -2.0534842e-05 -508.2409 0 57100 -508.2409 -508.2409 1.0837285e-07 1.0536016e-05 -1.1696698e-05 1.4858003e-06 -508.2409 0 57200 -508.2409 -508.2409 -1.9825158e-09 9.0701617e-09 -1.8039455e-08 3.0217457e-09 -508.2409 0 57238 -508.2409 -508.2409 4.4042121e-09 2.1878503e-09 5.7392773e-09 5.2855088e-09 -508.2409 0 Loop time of 0.628058 on 1 procs for 526 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 = -508.240894925 -508.240902311 -508.240902311 Force two-norm initial, final = 0.114353 8.79459e-12 Force max component initial, final = 0.0819607 4.5283e-12 Final line search alpha, max atom move = 1 4.5283e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55768 | 0.55768 | 0.55768 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05358 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57238 -508.24747 -508.24747 19.687187 104.45554 -90.467209 45.073225 -508.24747 0 57300 -508.24748 -508.24748 0.90202786 1.8794436 -1.2811799 2.1078199 -508.24748 0 57400 -508.24748 -508.24748 -0.010456731 -0.0038864254 -0.0049898667 -0.022493902 -508.24748 0 57500 -508.24748 -508.24748 -0.0038745453 0.0036241333 -0.0062217139 -0.0090260553 -508.24748 0 57600 -508.24748 -508.24748 1.1797167e-07 9.0400101e-07 -8.1818735e-07 2.6810136e-07 -508.24748 0 57700 -508.24748 -508.24748 -2.8506419e-08 -1.47388e-08 7.2763335e-09 -7.805679e-08 -508.24748 0 57800 -508.24748 -508.24748 4.3114534e-09 4.2539774e-08 -2.1003493e-09 -2.7505064e-08 -508.24748 0 57900 -508.24748 -508.24748 -8.8061209e-10 -5.0909062e-09 1.2807323e-09 1.1683376e-09 -508.24748 0 57945 -508.24748 -508.24748 1.4506744e-09 1.63238e-09 1.3210654e-09 1.3985776e-09 -508.24748 0 Loop time of 0.845415 on 1 procs for 707 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.247473034 -508.247480484 -508.247480484 Force two-norm initial, final = 0.114748 3.2494e-12 Force max component initial, final = 0.0824113 1.28784e-12 Final line search alpha, max atom move = 1 1.28784e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75358 | 0.75358 | 0.75358 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 2.50 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.09 Other | | 0.06975 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57945 -508.25359 -508.25359 19.561525 104.63965 -90.485897 44.530828 -508.25359 0 58000 -508.2536 -508.2536 -0.085709266 0.1532407 -0.23812297 -0.17224553 -508.2536 0 58100 -508.2536 -508.2536 0.0031297782 0.0069222424 -0.0034965051 0.0059635973 -508.2536 0 58200 -508.2536 -508.2536 1.0833253e-05 -1.3344491e-05 3.978463e-05 6.059619e-06 -508.2536 0 58300 -508.2536 -508.2536 8.9095138e-06 9.2834833e-06 8.523558e-06 8.9215002e-06 -508.2536 0 58400 -508.2536 -508.2536 7.5366598e-09 1.2287069e-09 2.1927763e-08 -5.4649066e-10 -508.2536 0 58449 -508.2536 -508.2536 7.925822e-09 8.450765e-09 8.5865972e-09 6.7401039e-09 -508.2536 0 Loop time of 0.619179 on 1 procs for 504 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 = -508.253592598 -508.253599998 -508.253599998 Force two-norm initial, final = 0.114729 1.23385e-11 Force max component initial, final = 0.0825579 6.77507e-12 Final line search alpha, max atom move = 1 6.77507e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53597 | 0.53597 | 0.53597 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028358 | 0.028358 | 0.028358 | 0.0 | 4.58 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.05419 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58449 -508.25924 -508.25924 19.113154 104.49744 -90.47202 43.314039 -508.25924 0 58500 -508.25924 -508.25924 -0.040286912 -0.15931709 -0.53715553 0.57561188 -508.25924 0 58600 -508.25924 -508.25924 0.087576186 0.10942758 0.1150748 0.03822618 -508.25924 0 58700 -508.25924 -508.25924 0.038436925 -0.037389837 0.024068858 0.12863176 -508.25924 0 58800 -508.25924 -508.25924 -0.00086798425 -0.0012890007 -0.0018491008 0.00053414875 -508.25924 0 58900 -508.25924 -508.25924 -1.8379898e-08 2.3723677e-08 8.0218484e-08 -1.5908186e-07 -508.25924 0 59000 -508.25924 -508.25924 -1.8910454e-09 3.3259892e-10 -4.5195123e-09 -1.4862228e-09 -508.25924 0 59015 -508.25924 -508.25924 8.3590691e-09 3.58991e-09 1.1048515e-08 1.0438783e-08 -508.25924 0 Loop time of 1.06143 on 1 procs for 566 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259236233 -508.259243478 -508.259243478 Force two-norm initial, final = 0.11435 1.38797e-11 Force max component initial, final = 0.0824472 8.71774e-12 Final line search alpha, max atom move = 1 8.71774e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91562 | 0.91562 | 0.91562 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029529 | 0.029529 | 0.029529 | 0.0 | 2.78 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.1155 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59015 -508.26439 -508.26439 18.368676 104.08025 -90.435713 41.46149 -508.26439 0 59100 -508.2644 -508.2644 -0.015830218 -0.022154078 -0.034892613 0.0095560385 -508.2644 0 59200 -508.2644 -508.2644 -0.0015806049 0.0014031952 -0.0017010383 -0.0044439717 -508.2644 0 59300 -508.2644 -508.2644 -0.007454791 0.0074060779 -0.0098166721 -0.019953779 -508.2644 0 59400 -508.2644 -508.2644 -9.5826936e-06 -1.1471281e-05 -7.360154e-06 -9.9166455e-06 -508.2644 0 59500 -508.2644 -508.2644 7.8058741e-09 8.5033839e-09 -1.4250072e-08 2.916431e-08 -508.2644 0 59600 -508.2644 -508.2644 -7.3229785e-09 -7.2182321e-09 -6.824384e-09 -7.9263194e-09 -508.2644 0 59679 -508.2644 -508.2644 -2.032307e-09 -3.1342182e-09 -1.3359037e-09 -1.6267991e-09 -508.2644 0 Loop time of 1.03471 on 1 procs for 664 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 = -508.264388316 -508.26439532 -508.26439532 Force two-norm initial, final = 0.113663 3.23681e-12 Force max component initial, final = 0.0821194 2.47282e-12 Final line search alpha, max atom move = 1 2.47282e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89076 | 0.89076 | 0.89076 | 0.0 | 86.09 Neigh | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.08 Comm | 0.050114 | 0.050114 | 0.050114 | 0.0 | 4.84 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.09219 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22398 ave 22398 max 22398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22398 Ave neighs/atom = 193.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59679 -508.26903 -508.26903 17.346476 103.42389 -90.387033 39.002567 -508.26903 0 59700 -508.26904 -508.26904 0.13091275 7.264945 -3.8400283 -3.0321784 -508.26904 0 59800 -508.26904 -508.26904 0.18360401 0.091915504 0.18626032 0.27263622 -508.26904 0 59900 -508.26904 -508.26904 -0.00011067673 -0.001504377 0.0014473179 -0.00027497111 -508.26904 0 60000 -508.26904 -508.26904 -7.8912103e-07 2.0075873e-06 -2.2374475e-06 -2.1375029e-06 -508.26904 0 60100 -508.26904 -508.26904 1.9210555e-09 1.7186157e-08 8.5996098e-09 -2.00226e-08 -508.26904 0 60200 -508.26904 -508.26904 1.1835882e-08 1.2463552e-08 5.5348565e-09 1.7509237e-08 -508.26904 0 60229 -508.26904 -508.26904 4.1868243e-10 7.766656e-10 1.2402127e-09 -7.6083099e-10 -508.26904 0 Loop time of 0.578679 on 1 procs for 550 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.269034692 -508.269041388 -508.269041388 Force two-norm initial, final = 0.112716 2.37593e-12 Force max component initial, final = 0.0816028 9.7861e-13 Final line search alpha, max atom move = 1 9.7861e-13 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51175 | 0.51175 | 0.51175 | 0.0 | 88.43 Neigh | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.15 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 2.68 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.10 Other | | 0.04985 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60229 -508.27316 -508.27316 16.021909 102.49426 -90.336308 35.907775 -508.27316 0 60300 -508.27317 -508.27317 0.0093295779 -0.074451933 0.10050072 0.0019399471 -508.27317 0 60400 -508.27317 -508.27317 0.034276604 0.034345447 0.053327255 0.015157108 -508.27317 0 60500 -508.27317 -508.27317 8.4205468e-05 0.00022345843 -0.00013091466 0.00016007263 -508.27317 0 60600 -508.27317 -508.27317 1.9355564e-06 1.825331e-06 1.7103495e-06 2.2709888e-06 -508.27317 0 60700 -508.27317 -508.27317 5.4799571e-08 4.1862678e-08 5.8923431e-08 6.3612605e-08 -508.27317 0 60800 -508.27317 -508.27317 -3.4014212e-08 -4.7296854e-08 -4.066448e-08 -1.4081304e-08 -508.27317 0 60900 -508.27317 -508.27317 -3.8874072e-10 3.5490338e-09 -1.1411809e-08 6.6965527e-09 -508.27317 0 60903 -508.27317 -508.27317 9.8825451e-10 5.0194187e-09 1.0887425e-09 -3.1433977e-09 -508.27317 0 Loop time of 0.736951 on 1 procs for 674 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 = -508.273162493 -508.27316883 -508.27316883 Force two-norm initial, final = 0.111511 6.582e-12 Force max component initial, final = 0.0808706 3.96031e-12 Final line search alpha, max atom move = 1 3.96031e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65827 | 0.65827 | 0.65827 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.59 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Other | | 0.05883 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60903 -508.27676 -508.27676 14.388416 101.29378 -90.302149 32.173614 -508.27676 0 61000 -508.27677 -508.27677 0.066776173 -0.067116421 0.362944 -0.09549906 -508.27677 0 61100 -508.27677 -508.27677 -0.0026218898 -0.00440541 0.0011274152 -0.0045876746 -508.27677 0 61200 -508.27677 -508.27677 -0.0010203282 -0.0013564463 -0.00052475402 -0.0011797843 -508.27677 0 61300 -508.27677 -508.27677 6.7192987e-06 -6.056646e-06 1.9650956e-05 6.5635857e-06 -508.27677 0 61400 -508.27677 -508.27677 1.2721899e-07 6.799668e-08 1.3222547e-07 1.8143482e-07 -508.27677 0 61500 -508.27677 -508.27677 1.2510048e-11 4.0320933e-09 2.0444126e-10 -4.1990044e-09 -508.27677 0 61593 -508.27677 -508.27677 -1.0414931e-08 -1.5354363e-08 -6.496565e-09 -9.3938659e-09 -508.27677 0 Loop time of 0.857488 on 1 procs for 690 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 = -508.276760055 -508.276766008 -508.276766008 Force two-norm initial, final = 0.110088 1.5189e-11 Force max component initial, final = 0.0799245 1.21147e-11 Final line search alpha, max atom move = 1 1.21147e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77357 | 0.77357 | 0.77357 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 2.28 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.08 Other | | 0.06357 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61593 -508.27982 -508.27982 12.46089 99.862408 -90.307543 27.827804 -508.27982 0 61600 -508.27982 -508.27982 -2.7832701 -2.6863316 -3.5767667 -2.0867121 -508.27982 0 61700 -508.27982 -508.27982 0.095343148 0.070210096 0.48197636 -0.26615701 -508.27982 0 61800 -508.27982 -508.27982 0.1930067 -0.099136029 0.44268765 0.23546848 -508.27982 0 61900 -508.27982 -508.27982 0.027395405 0.12573909 -0.090318128 0.046765252 -508.27982 0 62000 -508.27982 -508.27982 0.0064044534 0.055037125 -0.044116287 0.0082925225 -508.27982 0 62100 -508.27982 -508.27982 2.1589163e-06 -7.0275297e-06 -1.1850023e-05 2.5354302e-05 -508.27982 0 62200 -508.27982 -508.27982 3.7728823e-08 1.6755939e-07 -2.4641573e-07 1.9204281e-07 -508.27982 0 62300 -508.27982 -508.27982 -3.8335987e-08 -5.1116896e-08 -8.3485726e-08 1.959466e-08 -508.27982 0 62400 -508.27982 -508.27982 -1.594119e-11 -1.6892693e-10 -4.2739142e-10 5.4849478e-10 -508.27982 0 62500 -508.27982 -508.27982 7.028067e-09 8.3945234e-09 5.8664064e-09 6.8232713e-09 -508.27982 0 62600 -508.27982 -508.27982 4.7023765e-09 1.9373185e-10 6.7136176e-09 7.19978e-09 -508.27982 0 62602 -508.27982 -508.27982 5.9137397e-10 1.9169605e-09 1.1156855e-10 -2.5440719e-10 -508.27982 0 Loop time of 1.29826 on 1 procs for 1009 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 = -508.279816736 -508.279822314 -508.279822314 Force two-norm initial, final = 0.108523 1.78659e-12 Force max component initial, final = 0.0787961 1.51252e-12 Final line search alpha, max atom move = 1 1.51252e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029178 | 0.029178 | 0.029178 | 0.0 | 2.25 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.08 Other | | 0.1067 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62602 -508.28232 -508.28232 10.262091 98.237964 -90.361612 22.90992 -508.28232 0 62700 -508.28233 -508.28233 -0.66876406 -0.44640947 -0.52548632 -1.0343964 -508.28233 0 62800 -508.28233 -508.28233 -0.15128997 0.24700362 -0.88905659 0.18818307 -508.28233 0 62900 -508.28233 -508.28233 0.0091519973 -0.46990963 0.37612077 0.12124485 -508.28233 0 63000 -508.28233 -508.28233 0.0047611567 0.013182555 0.012280055 -0.01117914 -508.28233 0 63100 -508.28233 -508.28233 0.00076416246 0.0023468299 0.0017306673 -0.0017850098 -508.28233 0 63200 -508.28233 -508.28233 1.3159664e-07 5.6582617e-07 2.8295808e-07 -4.5399432e-07 -508.28233 0 63300 -508.28233 -508.28233 -9.9475602e-08 -1.5343223e-07 -5.46463e-08 -9.0348277e-08 -508.28233 0 63384 -508.28233 -508.28233 -1.9340393e-09 -2.7016153e-09 -2.0642258e-09 -1.0362768e-09 -508.28233 0 Loop time of 0.836108 on 1 procs for 782 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 = -508.282322743 -508.282327987 -508.282327987 Force two-norm initial, final = 0.106895 3.28064e-12 Force max component initial, final = 0.0775152 2.13164e-12 Final line search alpha, max atom move = 1 2.13164e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7483 | 0.7483 | 0.7483 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.06631 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63384 -508.28427 -508.28427 7.8579566 96.479101 -90.462429 17.557198 -508.28427 0 63400 -508.28427 -508.28427 7.8288647 5.2070643 11.651863 6.6276668 -508.28427 0 63500 -508.28427 -508.28427 -0.0043114324 -0.081862473 -0.00011165134 0.069039827 -508.28427 0 63600 -508.28427 -508.28427 0.046521594 0.1861525 -0.16770323 0.12111551 -508.28427 0 63700 -508.28427 -508.28427 0.0091522499 0.01285209 -0.051731038 0.066335697 -508.28427 0 63789 -508.28427 -508.28427 -0.026933104 -0.025202127 -0.012753801 -0.042843384 -508.28427 0 Loop time of 0.635887 on 1 procs for 405 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 = -508.284268923 -508.284273911 -508.284273911 Force two-norm initial, final = 0.105304 4.21241e-05 Force max component initial, final = 0.076128 3.38061e-05 Final line search alpha, max atom move = 1 3.38061e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035119 | 0.035119 | 0.035119 | 0.0 | 5.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.06 Other | | 0.06799 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63789 -508.28565 -508.28565 5.3915078 94.675599 -90.59872 12.097644 -508.28565 0 63800 -508.28565 -508.28565 0.65893812 0.29362197 0.81453255 0.86865984 -508.28565 0 63900 -508.28565 -508.28565 -0.017736265 0.066799378 0.36817665 -0.48818482 -508.28565 0 64000 -508.28565 -508.28565 0.050379021 0.083183672 0.074518603 -0.006565211 -508.28565 0 64100 -508.28565 -508.28565 0.073656021 0.083680797 0.053488714 0.083798553 -508.28565 0 64200 -508.28565 -508.28565 0.00048149944 -7.1946261e-05 -0.00085842394 0.0023748685 -508.28565 0 64300 -508.28565 -508.28565 7.2924794e-06 1.7710996e-05 1.1946112e-05 -7.7796698e-06 -508.28565 0 64354 -508.28565 -508.28565 7.4988558e-08 1.571292e-08 7.0549423e-08 1.3870333e-07 -508.28565 0 Loop time of 0.928748 on 1 procs for 565 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.285646313 -508.285651132 -508.285651132 Force two-norm initial, final = 0.103867 1.46011e-10 Force max component initial, final = 0.0747055 1.09446e-10 Final line search alpha, max atom move = 1 1.09446e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80482 | 0.80482 | 0.80482 | 0.0 | 86.66 Neigh | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.18 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 3.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.08885 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64354 -508.28645 -508.28645 3.0982785 92.990803 -90.706872 7.0109042 -508.28645 0 64400 -508.28645 -508.28645 -0.38646726 0.080384468 -0.54688206 -0.69290418 -508.28645 0 64500 -508.28645 -508.28645 -0.70521713 -1.0164889 0.12313253 -1.2222951 -508.28645 0 64600 -508.28645 -508.28645 -0.29220824 -0.29638466 -0.64465442 0.06441436 -508.28645 0 64700 -508.28645 -508.28645 -0.084223601 -0.12556008 -0.072920848 -0.054189873 -508.28645 0 64800 -508.28645 -508.28645 -0.00056631516 -0.0040725221 -0.0012248339 0.0035984105 -508.28645 0 64900 -508.28645 -508.28645 -1.390297e-05 1.4209313e-05 -4.2215812e-05 -1.3702411e-05 -508.28645 0 65000 -508.28645 -508.28645 -4.181821e-08 3.2315483e-08 -1.1354108e-07 -4.4229034e-08 -508.28645 0 65100 -508.28645 -508.28645 -2.3751525e-10 -3.91815e-09 6.3930671e-09 -3.1874628e-09 -508.28645 0 65108 -508.28645 -508.28645 -6.0499655e-10 -1.4634618e-10 1.7297268e-09 -3.3983703e-09 -508.28645 0 Loop time of 1.00642 on 1 procs for 754 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 = -508.286445941 -508.286450631 -508.286450631 Force two-norm initial, final = 0.102677 4.11424e-12 Force max component initial, final = 0.0733764 2.68156e-12 Final line search alpha, max atom move = 1 2.68156e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87756 | 0.87756 | 0.87756 | 0.0 | 87.20 Neigh | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.13 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 2.52 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.09 Other | | 0.1011 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65108 -508.28666 -508.28666 0.9132222 91.31872 -90.819532 2.2404792 -508.28666 0 65200 -508.28666 -508.28666 -0.17334052 -2.2265439 1.1455414 0.56098098 -508.28666 0 65300 -508.28666 -508.28666 0.012894196 0.0074817882 0.019327189 0.011873612 -508.28666 0 65400 -508.28666 -508.28666 -6.1760991e-05 8.4618891e-05 5.0248901e-05 -0.00032015076 -508.28666 0 65500 -508.28666 -508.28666 8.2549291e-08 -2.8244538e-06 3.6341321e-06 -5.6203045e-07 -508.28666 0 65564 -508.28666 -508.28666 -1.8874721e-08 -2.8250087e-08 1.0833657e-08 -3.9207734e-08 -508.28666 0 Loop time of 0.644556 on 1 procs for 456 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 = -508.286658977 -508.286663544 -508.286663544 Force two-norm initial, final = 0.101665 4.15802e-11 Force max component initial, final = 0.0720572 3.09378e-11 Final line search alpha, max atom move = 1 3.09378e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 86.48 Neigh | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.19 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 2.47 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.0694 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 65564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65564 -508.28631 -508.28631 0.045478076 -87.495186 87.921026 -0.28940639 -508.28631 0 65600 -508.28631 -508.28631 0.89621575 1.5689402 0.24509641 0.8746106 -508.28631 0 65700 -508.28631 -508.28631 -0.064590286 -0.011596985 -0.099131021 -0.083042852 -508.28631 0 65800 -508.28631 -508.28631 -0.0017338981 -0.0016133299 -0.0010191755 -0.0025691888 -508.28631 0 65900 -508.28631 -508.28631 -1.0218157e-05 2.9197275e-05 -1.3303312e-05 -4.6548435e-05 -508.28631 0 66000 -508.28631 -508.28631 -3.5719464e-08 -4.2031849e-07 -6.5136593e-07 9.6452603e-07 -508.28631 0 66037 -508.28631 -508.28631 -2.0424316e-11 -4.8188342e-09 -2.3147508e-09 7.0723121e-09 -508.28631 0 Loop time of 0.846395 on 1 procs for 473 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.286307018 -508.286310466 -508.286310466 Force two-norm initial, final = 0.0979034 8.87286e-12 Force max component initial, final = 0.0693762 5.58058e-12 Final line search alpha, max atom move = 1 5.58058e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72811 | 0.72811 | 0.72811 | 0.0 | 86.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 3.50 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.08807 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66037 -508.28522 -508.28522 0.90091983 -86.997466 88.71287 0.98735476 -508.28522 0 66100 -508.28523 -508.28523 -0.28859935 -0.63554923 0.062592901 -0.29284172 -508.28523 0 66200 -508.28523 -508.28523 -0.00098645034 -0.0023575629 -0.00035429167 -0.00024749646 -508.28523 0 66300 -508.28523 -508.28523 -0.00018762519 0.00033388598 -0.00070823625 -0.00018852531 -508.28523 0 66400 -508.28523 -508.28523 3.2614637e-08 -2.9052308e-06 2.1565803e-06 8.4649443e-07 -508.28523 0 66500 -508.28523 -508.28523 1.8959462e-07 2.2729481e-07 1.8815505e-07 1.53334e-07 -508.28523 0 66596 -508.28523 -508.28523 -7.0073782e-09 -2.9041556e-09 -5.1129345e-09 -1.3005044e-08 -508.28523 0 Loop time of 0.681286 on 1 procs for 559 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 = -508.285224949 -508.285228455 -508.285228455 Force two-norm initial, final = 0.0980796 1.25437e-11 Force max component initial, final = 0.0700011 1.0262e-11 Final line search alpha, max atom move = 1 1.0262e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59179 | 0.59179 | 0.59179 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 4.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.05971 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66596 -508.28342 -508.28342 1.5574728 -86.611339 89.487997 1.7957601 -508.28342 0 66600 -508.28343 -508.28343 14.463275 9.1762638 22.520466 11.693096 -508.28343 0 66700 -508.28343 -508.28343 -0.21270773 -0.76899056 -0.13544966 0.26631702 -508.28343 0 66800 -508.28343 -508.28343 0.021442279 0.013007197 0.044683367 0.0066362718 -508.28343 0 66900 -508.28343 -508.28343 -0.0058583379 -0.0062674277 -0.0061335812 -0.0051740048 -508.28343 0 67000 -508.28343 -508.28343 6.3268427e-07 5.0354738e-07 6.2419233e-07 7.7031309e-07 -508.28343 0 67100 -508.28343 -508.28343 3.739121e-08 5.4981808e-08 3.8879155e-08 1.8312667e-08 -508.28343 0 67200 -508.28343 -508.28343 3.914541e-09 9.5912781e-09 7.3194338e-09 -5.1670888e-09 -508.28343 0 67260 -508.28343 -508.28343 -1.8225569e-09 -5.9335893e-10 -2.3390364e-09 -2.5352754e-09 -508.28343 0 Loop time of 0.669225 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283423729 -508.283427344 -508.283427344 Force two-norm initial, final = 0.0983233 3.50255e-12 Force max component initial, final = 0.0706127 2.00052e-12 Final line search alpha, max atom move = 1 2.00052e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59393 | 0.59393 | 0.59393 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 2.65 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.0568 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67260 -508.28091 -508.28091 2.0290695 -86.356514 90.248462 2.1952606 -508.28091 0 67300 -508.28092 -508.28092 0.90857264 0.78397596 0.77868908 1.1630529 -508.28092 0 67400 -508.28092 -508.28092 -0.00016323603 0.001512802 -0.00028710808 -0.001715402 -508.28092 0 67500 -508.28092 -508.28092 0.00010539462 -0.00046957582 0.00012493314 0.00066082655 -508.28092 0 67600 -508.28092 -508.28092 5.6806002e-07 1.0162884e-06 1.782009e-06 -1.0941174e-06 -508.28092 0 67700 -508.28092 -508.28092 -1.386603e-08 1.1695539e-09 6.8574777e-08 -1.1134242e-07 -508.28092 0 67800 -508.28092 -508.28092 -2.5985433e-10 9.9332705e-10 -1.9165504e-09 1.4366035e-10 -508.28092 0 67820 -508.28092 -508.28092 -2.6879181e-09 -7.9395552e-09 2.8493238e-10 -4.0913156e-10 -508.28092 0 Loop time of 0.674741 on 1 procs for 560 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 = -508.280913551 -508.280917314 -508.280917314 Force two-norm initial, final = 0.0986362 6.41894e-12 Force max component initial, final = 0.0712128 6.26518e-12 Final line search alpha, max atom move = 1 6.26518e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60298 | 0.60298 | 0.60298 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 2.46 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05448 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67820 -508.2777 -508.2777 2.3756796 -86.202406 90.99986 2.3295846 -508.2777 0 67900 -508.27771 -508.27771 -0.033888851 -0.051977266 -0.019876325 -0.029812961 -508.27771 0 68000 -508.27771 -508.27771 0.00014471206 0.00064913119 0.0047051374 -0.0049201325 -508.27771 0 68100 -508.27771 -508.27771 1.8472062e-07 -3.8705578e-06 1.7805053e-05 -1.3380334e-05 -508.27771 0 68200 -508.27771 -508.27771 4.0469039e-08 1.6705885e-07 1.5615181e-07 -2.0180354e-07 -508.27771 0 68300 -508.27771 -508.27771 -1.0061293e-09 -1.7091187e-09 3.3330695e-10 -1.6425762e-09 -508.27771 0 68310 -508.27771 -508.27771 -1.1425565e-08 -1.4287511e-08 -6.190326e-09 -1.3798857e-08 -508.27771 0 Loop time of 0.656939 on 1 procs for 490 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 = -508.277704759 -508.277708697 -508.277708697 Force two-norm initial, final = 0.0990007 1.65131e-11 Force max component initial, final = 0.0718057 1.12744e-11 Final line search alpha, max atom move = 1 1.12744e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56028 | 0.56028 | 0.56028 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 4.43 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Other | | 0.06703 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68310 -508.27381 -508.27381 2.6718801 -86.10222 91.748702 2.369159 -508.27381 0 68400 -508.27381 -508.27381 0.0019222934 -0.016916536 0.010996721 0.011686695 -508.27381 0 68500 -508.27381 -508.27381 0.0075778492 0.0061812541 0.0042964627 0.012255831 -508.27381 0 68600 -508.27381 -508.27381 3.0908023e-05 0.00010701691 4.8970152e-05 -6.3262996e-05 -508.27381 0 68700 -508.27381 -508.27381 6.9610543e-06 3.9180131e-06 1.0402894e-05 6.562256e-06 -508.27381 0 68800 -508.27381 -508.27381 -3.2635662e-08 7.2499842e-08 -3.5163534e-08 -1.352433e-07 -508.27381 0 68886 -508.27381 -508.27381 5.3880454e-09 6.6503708e-10 6.7337072e-09 8.7653918e-09 -508.27381 0 Loop time of 0.691144 on 1 procs for 576 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 = -508.273808035 -508.27381216 -508.27381216 Force two-norm initial, final = 0.0993945 8.95971e-12 Force max component initial, final = 0.0723966 6.91656e-12 Final line search alpha, max atom move = 1 6.91656e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62423 | 0.62423 | 0.62423 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 2.29 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.05044 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68886 -508.26923 -508.26923 2.9419965 -86.033358 92.489318 2.3700293 -508.26923 0 68900 -508.26924 -508.26924 -0.4204094 -0.48194946 -0.43445885 -0.34481989 -508.26924 0 69000 -508.26924 -508.26924 -0.00094922507 0.008095127 -0.0093921321 -0.0015506702 -508.26924 0 69100 -508.26924 -508.26924 0.00022046156 -0.00077546967 0.001232459 0.00020439538 -508.26924 0 69200 -508.26924 -508.26924 -2.0926456e-06 6.4524648e-07 -5.3713731e-06 -1.5518101e-06 -508.26924 0 69300 -508.26924 -508.26924 2.6051543e-08 -3.3646919e-08 -2.9382021e-09 1.1473975e-07 -508.26924 0 69400 -508.26924 -508.26924 -6.7010212e-09 -7.3194099e-09 -6.6570038e-09 -6.1266498e-09 -508.26924 0 69443 -508.26924 -508.26924 -1.3856485e-10 -1.0365057e-09 7.1998876e-10 -9.9177646e-11 -508.26924 0 Loop time of 0.698487 on 1 procs for 557 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 = -508.26923466 -508.269238975 -508.269238975 Force two-norm initial, final = 0.099801 1.65456e-12 Force max component initial, final = 0.072981 8.17917e-13 Final line search alpha, max atom move = 1 8.17917e-13 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63148 | 0.63148 | 0.63148 | 0.0 | 90.41 Neigh | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.12 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 2.21 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.05008 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69443 -508.264 -508.264 3.1975174 -85.974266 93.206088 2.3607296 -508.264 0 69500 -508.264 -508.264 0.12116726 0.208672 -0.36898396 0.52381374 -508.264 0 69600 -508.264 -508.264 0.00058504935 0.009406714 -0.0064800503 -0.0011715157 -508.264 0 69700 -508.264 -508.264 2.6955308e-05 3.378197e-05 9.8207793e-06 3.7263175e-05 -508.264 0 69800 -508.264 -508.264 -5.9731073e-09 1.7023846e-07 1.2153044e-07 -3.0968823e-07 -508.264 0 69900 -508.264 -508.264 -7.3350336e-09 -7.6000323e-09 -5.7826401e-09 -8.6224285e-09 -508.264 0 69932 -508.264 -508.264 3.7561787e-09 4.211163e-09 3.6280217e-09 3.4293514e-09 -508.264 0 Loop time of 0.967909 on 1 procs for 489 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.2639967 -508.264001196 -508.264001196 Force two-norm initial, final = 0.100199 6.72484e-12 Force max component initial, final = 0.0735466 3.32307e-12 Final line search alpha, max atom move = 1 3.32307e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83331 | 0.83331 | 0.83331 | 0.0 | 86.09 Neigh | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Comm | 0.030518 | 0.030518 | 0.030518 | 0.0 | 3.15 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.1026 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 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 : 69932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69932 -508.25811 -508.25811 3.4544379 -85.896285 93.882037 2.3775612 -508.25811 0 70000 -508.25811 -508.25811 0.043937481 -0.24572173 0.17059174 0.20694243 -508.25811 0 70100 -508.25811 -508.25811 -0.001894434 -0.0012236888 -0.001548633 -0.0029109801 -508.25811 0 70200 -508.25811 -508.25811 0.00066109541 0.00073028377 -0.00027642992 0.0015294324 -508.25811 0 70300 -508.25811 -508.25811 -8.2092466e-06 1.0024209e-05 -2.7428462e-05 -7.2234872e-06 -508.25811 0 70400 -508.25811 -508.25811 1.749475e-08 1.9959499e-08 7.0618665e-09 2.5462884e-08 -508.25811 0 70473 -508.25811 -508.25811 6.1431973e-09 1.2967899e-09 8.3776063e-10 1.6295042e-08 -508.25811 0 Loop time of 0.950722 on 1 procs for 541 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 = -508.258107215 -508.258111875 -508.258111875 Force two-norm initial, final = 0.100564 1.34082e-11 Force max component initial, final = 0.0740799 1.2858e-11 Final line search alpha, max atom move = 1 1.2858e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8415 | 0.8415 | 0.8415 | 0.0 | 88.51 Neigh | 0.014503 | 0.014503 | 0.014503 | 0.0 | 1.53 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 3.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.06551 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70473 -508.25158 -508.25158 3.7164684 -85.79805 94.50694 2.4405148 -508.25158 0 70500 -508.25159 -508.25159 1.8601549 1.2459807 2.1958109 2.138673 -508.25159 0 70600 -508.25159 -508.25159 0.14838409 0.21645993 0.13176082 0.096931528 -508.25159 0 70700 -508.25159 -508.25159 0.0015627184 0.0026932593 0.0026869167 -0.00069202068 -508.25159 0 70800 -508.25159 -508.25159 2.2361501e-05 7.11422e-05 0.00011378678 -0.00011784448 -508.25159 0 70900 -508.25159 -508.25159 -3.2191993e-07 -5.3877854e-08 -4.3422773e-07 -4.776542e-07 -508.25159 0 71000 -508.25159 -508.25159 -5.9712985e-12 1.7795634e-10 -9.3416865e-11 -1.0245337e-10 -508.25159 0 71051 -508.25159 -508.25159 2.0808836e-08 1.1437299e-08 2.7302651e-08 2.3686558e-08 -508.25159 0 Loop time of 0.595069 on 1 procs for 578 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 = -508.251580474 -508.251585279 -508.251585279 Force two-norm initial, final = 0.100888 3.00334e-11 Force max component initial, final = 0.074573 2.15428e-11 Final line search alpha, max atom move = 1 2.15428e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52698 | 0.52698 | 0.52698 | 0.0 | 88.56 Neigh | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.14 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 2.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.05065 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22382 ave 22382 max 22382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22382 Ave neighs/atom = 192.948 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71051 -508.24443 -508.24443 3.9961319 -85.664985 95.070902 2.582478 -508.24443 0 71100 -508.24444 -508.24444 0.70478179 0.23793212 0.26448563 1.6119276 -508.24444 0 71200 -508.24444 -508.24444 0.156685 0.12350565 0.28405754 0.062491806 -508.24444 0 71300 -508.24444 -508.24444 0.022151034 0.093815707 -0.04698412 0.019621513 -508.24444 0 71400 -508.24444 -508.24444 0.0075311205 0.0035887875 0.017424327 0.0015802469 -508.24444 0 71500 -508.24444 -508.24444 3.329304e-05 3.4417345e-05 3.4455866e-05 3.1005911e-05 -508.24444 0 71600 -508.24444 -508.24444 -1.1449923e-08 -2.9114554e-08 4.6749489e-08 -5.1984703e-08 -508.24444 0 71654 -508.24444 -508.24444 1.2041812e-08 2.4935309e-08 7.5582396e-09 3.6318874e-09 -508.24444 0 Loop time of 0.758412 on 1 procs for 603 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 = -508.244432164 -508.244437095 -508.244437095 Force two-norm initial, final = 0.101159 2.09642e-11 Force max component initial, final = 0.075018 1.96767e-11 Final line search alpha, max atom move = 1 1.96767e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65763 | 0.65763 | 0.65763 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 2.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.08 Other | | 0.08336 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71654 -508.23668 -508.23668 4.3282154 -85.446947 95.564283 2.8673101 -508.23668 0 71700 -508.23668 -508.23668 0.18919766 0.12636254 0.28323372 0.15799671 -508.23668 0 71800 -508.23668 -508.23668 0.10390671 0.053102105 0.22328501 0.035333021 -508.23668 0 71900 -508.23668 -508.23668 0.016820109 0.0073021317 0.053527093 -0.010368899 -508.23668 0 72000 -508.23668 -508.23668 0.0014368687 0.00077335789 0.00175704 0.0017802083 -508.23668 0 72100 -508.23668 -508.23668 -4.7895093e-08 -6.2931285e-08 -4.3253329e-08 -3.7500664e-08 -508.23668 0 72132 -508.23668 -508.23668 -4.6892367e-08 -4.9547191e-08 -4.3097054e-08 -4.8032856e-08 -508.23668 0 Loop time of 0.49444 on 1 procs for 478 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 = -508.236679693 -508.236684731 -508.236684731 Force two-norm initial, final = 0.101347 2.02237e-10 Force max component initial, final = 0.0754073 6.9923e-11 Final line search alpha, max atom move = 1 6.9923e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43838 | 0.43838 | 0.43838 | 0.0 | 88.66 Neigh | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.17 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.66 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.09 Other | | 0.04152 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72132 -508.22834 -508.22834 4.7528834 -85.083955 95.977493 3.3651116 -508.22834 0 72200 -508.22835 -508.22835 0.050271197 0.06296925 0.044231631 0.043612709 -508.22835 0 72300 -508.22835 -508.22835 0.00047451232 -0.00019161581 0.00031645726 0.0012986955 -508.22835 0 72400 -508.22835 -508.22835 8.9801783e-05 1.2327667e-05 0.00020621278 5.0864899e-05 -508.22835 0 72500 -508.22835 -508.22835 -6.6604419e-06 -5.8521235e-06 -5.8842553e-06 -8.2449468e-06 -508.22835 0 72540 -508.22835 -508.22835 2.1678511e-06 2.0323037e-06 2.1147755e-06 2.356474e-06 -508.22835 0 Loop time of 0.432045 on 1 procs for 408 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 = -508.228342561 -508.228347689 -508.228347689 Force two-norm initial, final = 0.101418 2.98891e-09 Force max component initial, final = 0.0757333 1.85944e-09 Final line search alpha, max atom move = 1 1.85944e-09 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38312 | 0.38312 | 0.38312 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 2.65 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.03696 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72540 -508.21944 -508.21944 5.3121079 -84.508354 96.297432 4.1472457 -508.21944 0 72600 -508.21945 -508.21945 0.013952543 -0.28469319 0.17383257 0.15271825 -508.21945 0 72643 -508.21945 -508.21945 -0.003436059 -0.0088596158 0.0061064816 -0.0075550429 -508.21945 0 Loop time of 0.107596 on 1 procs for 103 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 = -508.219442751 -508.219447954 -508.219447954 Force two-norm initial, final = 0.101334 4.08238e-05 Force max component initial, final = 0.0759858 9.68705e-06 Final line search alpha, max atom move = 1 9.68705e-06 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094458 | 0.094458 | 0.094458 | 0.0 | 87.79 Neigh | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 1.09 Comm | 0.0028512 | 0.0028512 | 0.0028512 | 0.0 | 2.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.08 Other | | 0.009014 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22366 ave 22366 max 22366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22366 Ave neighs/atom = 192.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72643 -508.21001 -508.21001 6.0327811 -83.661977 96.492336 5.2679843 -508.21001 0 72700 -508.21001 -508.21001 -0.38559538 -0.14137152 -0.40037009 -0.61504451 -508.21001 0 72800 -508.21001 -508.21001 -3.6810431e-05 6.676579e-05 -0.00066792039 0.00049072331 -508.21001 0 72900 -508.21001 -508.21001 -0.00010012944 -0.00042263057 -4.5159509e-05 0.00016740176 -508.21001 0 72948 -508.21001 -508.21001 -1.1178097e-06 2.5747959e-06 1.041098e-05 -1.6339205e-05 -508.21001 0 Loop time of 0.31609 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.210005135 -508.210010423 -508.210010423 Force two-norm initial, final = 0.101055 1.67531e-08 Force max component initial, final = 0.0761396 1.28929e-08 Final line search alpha, max atom move = 1 1.28929e-08 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27977 | 0.27977 | 0.27977 | 0.0 | 88.51 Neigh | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.27 Comm | 0.0083463 | 0.0083463 | 0.0083463 | 0.0 | 2.64 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02677 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 72948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72948 -508.20006 -508.20006 6.966261 -82.437367 96.515718 6.8204323 -508.20006 0 73000 -508.20006 -508.20006 0.10979991 -0.11076812 -0.16460674 0.60477459 -508.20006 0 73100 -508.20006 -508.20006 0.030642217 0.040648185 0.014392301 0.036886164 -508.20006 0 73200 -508.20006 -508.20006 0.00037466198 0.0011017831 0.0015177647 -0.0014955619 -508.20006 0 73209 -508.20006 -508.20006 -0.00053566799 -0.001179463 0.00038816091 -0.00081570189 -508.20006 0 Loop time of 0.282112 on 1 procs for 261 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 = -508.200057995 -508.200063345 -508.200063345 Force two-norm initial, final = 0.100512 2.2789e-06 Force max component initial, final = 0.0761582 9.30727e-07 Final line search alpha, max atom move = 1 9.30727e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2489 | 0.2489 | 0.2489 | 0.0 | 88.23 Neigh | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.30 Comm | 0.0077448 | 0.0077448 | 0.0077448 | 0.0 | 2.75 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.09 Other | | 0.02432 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 73209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73209 -508.18963 -508.18963 8.1546658 -80.775074 96.380106 8.8589653 -508.18963 0 73300 -508.18964 -508.18964 0.20700152 0.29666609 0.2888276 0.035510884 -508.18964 0 73400 -508.18964 -508.18964 0.015000234 -0.011284513 0.051861406 0.0044238099 -508.18964 0 73500 -508.18964 -508.18964 0.0026863598 0.00099929718 0.002040665 0.0050191171 -508.18964 0 73600 -508.18964 -508.18964 2.8453027e-05 2.5066697e-05 2.5538133e-05 3.4754252e-05 -508.18964 0 73700 -508.18964 -508.18964 4.0955207e-08 3.5476309e-08 1.2578097e-08 7.4811215e-08 -508.18964 0 73786 -508.18964 -508.18964 -3.020551e-09 -6.0924326e-09 2.1808274e-09 -5.1500478e-09 -508.18964 0 Loop time of 0.693304 on 1 procs for 577 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 = -508.189633336 -508.189638786 -508.189638786 Force two-norm initial, final = 0.0997061 7.10593e-12 Force max component initial, final = 0.0760513 4.80762e-12 Final line search alpha, max atom move = 1 4.80762e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60782 | 0.60782 | 0.60782 | 0.0 | 87.67 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.15 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 2.31 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.0678 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 73786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73786 -508.17877 -508.17877 9.6530106 -78.570444 96.065215 11.464261 -508.17877 0 73800 -508.17877 -508.17877 -6.8970105 -8.0388446 -10.015583 -2.6366045 -508.17877 0 73900 -508.17877 -508.17877 -0.079681946 0.09770731 -0.15850001 -0.17825314 -508.17877 0 74000 -508.17877 -508.17877 0.0015751375 0.0016799128 0.0021103566 0.00093514314 -508.17877 0 74100 -508.17877 -508.17877 -8.5540802e-07 -2.5373391e-06 -1.1826745e-06 1.1537896e-06 -508.17877 0 74200 -508.17877 -508.17877 2.1973746e-07 -3.6756748e-07 8.9987507e-07 1.269048e-07 -508.17877 0 74300 -508.17877 -508.17877 -5.9761874e-09 -1.3896119e-08 -9.1554996e-09 5.1230563e-09 -508.17877 0 74336 -508.17877 -508.17877 -9.330723e-10 5.1457199e-12 -9.1052608e-10 -1.8938365e-09 -508.17877 0 Loop time of 0.578453 on 1 procs for 550 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 = -508.178767481 -508.178773086 -508.178773086 Force two-norm initial, final = 0.0986075 2.19458e-12 Force max component initial, final = 0.075803 1.49439e-12 Final line search alpha, max atom move = 1 1.49439e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5125 | 0.5125 | 0.5125 | 0.0 | 88.60 Neigh | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.15 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 2.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.09 Other | | 0.04911 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74336 -508.1675 -508.1675 11.499894 -75.739656 95.542864 14.696475 -508.1675 0 74400 -508.16751 -508.16751 -0.094799976 -0.18126191 0.064040764 -0.16717878 -508.16751 0 74475 -508.16751 -508.16751 0.022196907 0.076069335 0.059089102 -0.068567716 -508.16751 0 Loop time of 0.137861 on 1 procs for 139 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 = -508.167501477 -508.167507332 -508.167507332 Force two-norm initial, final = 0.0972105 9.3804e-05 Force max component initial, final = 0.0753911 6.00277e-05 Final line search alpha, max atom move = 1 6.00277e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12147 | 0.12147 | 0.12147 | 0.0 | 88.11 Neigh | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.94 Comm | 0.0036724 | 0.0036724 | 0.0036724 | 0.0 | 2.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.09 Other | | 0.01129 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74475 -508.15588 -508.15588 13.764592 -72.114559 94.864829 18.543506 -508.15588 0 74500 -508.15589 -508.15589 1.234713 -1.2979536 2.7622282 2.2398643 -508.15589 0 74600 -508.15589 -508.15589 0.078368744 0.1562061 -0.14786485 0.22676499 -508.15589 0 74700 -508.15589 -508.15589 0.023159834 -0.18821045 -0.093912042 0.351602 -508.15589 0 74800 -508.15589 -508.15589 -0.014777721 -0.038510607 -0.018324529 0.012501972 -508.15589 0 74900 -508.15589 -508.15589 1.3323987e-06 0.00014977294 -2.576357e-05 -0.00012001218 -508.15589 0 75000 -508.15589 -508.15589 -1.8952591e-09 5.3473652e-09 -2.8064917e-08 1.7031775e-08 -508.15589 0 75086 -508.15589 -508.15589 -3.0283004e-11 2.1754202e-09 2.3530527e-09 -4.6193219e-09 -508.15589 0 Loop time of 0.682906 on 1 procs for 611 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 = -508.155881565 -508.15588782 -508.15588782 Force two-norm initial, final = 0.095535 5.90389e-12 Force max component initial, final = 0.0748564 3.64506e-12 Final line search alpha, max atom move = 1 3.64506e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60855 | 0.60855 | 0.60855 | 0.0 | 89.11 Neigh | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.12 Comm | 0.020701 | 0.020701 | 0.020701 | 0.0 | 3.03 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.09 Other | | 0.05212 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75086 -508.14396 -508.14396 16.422733 -67.838674 93.853239 23.253636 -508.14396 0 75100 -508.14397 -508.14397 2.0255372 5.9323789 0.72401729 -0.57978461 -508.14397 0 75200 -508.14397 -508.14397 0.52612504 1.4428114 0.084070342 0.0514934 -508.14397 0 75300 -508.14397 -508.14397 0.0063281567 0.01293383 0.0015014285 0.0045492112 -508.14397 0 75400 -508.14397 -508.14397 0.00059494421 0.00046474213 -0.0012141553 0.0025342458 -508.14397 0 75500 -508.14397 -508.14397 -1.942608e-05 -1.9384049e-05 -1.938004e-05 -1.9514151e-05 -508.14397 0 75600 -508.14397 -508.14397 2.3755646e-08 -2.8166389e-08 -5.9873091e-08 1.5930642e-07 -508.14397 0 75661 -508.14397 -508.14397 6.8179483e-09 -3.0283874e-09 -1.1835048e-08 3.5317281e-08 -508.14397 0 Loop time of 0.67911 on 1 procs for 575 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.143959571 -508.143966464 -508.143966464 Force two-norm initial, final = 0.0936711 3.07394e-11 Force max component initial, final = 0.0740587 2.78687e-11 Final line search alpha, max atom move = 1 2.78687e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58483 | 0.58483 | 0.58483 | 0.0 | 86.12 Neigh | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.21 Comm | 0.016225 | 0.016225 | 0.016225 | 0.0 | 2.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.07595 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75661 -508.13179 -508.13179 19.571042 -62.613408 92.68397 28.642562 -508.13179 0 75700 -508.1318 -508.1318 3.5085907 3.4262733 2.3022916 4.7972072 -508.1318 0 75800 -508.1318 -508.1318 0.23819253 0.60827136 0.10066637 0.0056398579 -508.1318 0 75884 -508.1318 -508.1318 -0.013077239 -0.0044925263 0.056015661 -0.090754853 -508.1318 0 Loop time of 0.253231 on 1 procs for 223 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 = -508.131793292 -508.131801144 -508.131801144 Force two-norm initial, final = 0.0917088 8.96464e-05 Force max component initial, final = 0.0731367 7.16148e-05 Final line search alpha, max atom move = 1 7.16148e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22317 | 0.22317 | 0.22317 | 0.0 | 88.13 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.33 Comm | 0.0068262 | 0.0068262 | 0.0068262 | 0.0 | 2.70 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.09 Other | | 0.02212 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75884 -508.11945 -508.11945 23.187909 -56.471005 91.352752 34.681979 -508.11945 0 75900 -508.11946 -508.11946 2.0606931 5.2420874 -1.6219324 2.5619242 -508.11946 0 76000 -508.11946 -508.11946 0.18090783 0.45885301 0.25273816 -0.16886768 -508.11946 0 76100 -508.11946 -508.11946 0.12338018 0.56134063 0.44025404 -0.63145413 -508.11946 0 76200 -508.11946 -508.11946 -0.0028956024 -0.13396721 -0.0047215415 0.13000195 -508.11946 0 76300 -508.11946 -508.11946 0.0068355604 0.11746425 -0.086387189 -0.010570381 -508.11946 0 76400 -508.11946 -508.11946 0.0003488714 0.00011852029 0.00023659696 0.00069149696 -508.11946 0 76500 -508.11946 -508.11946 3.4410813e-07 -3.4975275e-07 -6.762058e-07 2.0582829e-06 -508.11946 0 76600 -508.11946 -508.11946 -5.377668e-09 -7.3689932e-09 -7.7940364e-09 -9.6997424e-10 -508.11946 0 76619 -508.11946 -508.11946 -1.1537241e-08 -2.19163e-08 -5.079654e-09 -7.6157686e-09 -508.11946 0 Loop time of 1.01586 on 1 procs for 735 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 = -508.119446728 -508.119455957 -508.119455957 Force two-norm initial, final = 0.0898369 1.91604e-11 Force max component initial, final = 0.0720871 1.72951e-11 Final line search alpha, max atom move = 1 1.72951e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9235 | 0.9235 | 0.9235 | 0.0 | 90.91 Neigh | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.09 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 2.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.06947 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76619 -508.10699 -508.10699 27.300183 -49.386901 89.690159 41.59729 -508.10699 0 76700 -508.107 -508.107 0.021631083 -0.0036843927 0.12342664 -0.054848994 -508.107 0 76800 -508.107 -508.107 0.005890593 -0.0085342883 -0.0072975665 0.033503634 -508.107 0 76900 -508.107 -508.107 -0.090197645 -0.083771964 -0.14364734 -0.043173626 -508.107 0 77000 -508.107 -508.107 -2.7405027e-05 -0.0020928655 0.0015006823 0.00050996811 -508.107 0 77100 -508.107 -508.107 5.2793476e-08 8.9053566e-08 1.6088784e-08 5.3238077e-08 -508.107 0 77200 -508.107 -508.107 1.3766385e-08 4.4916248e-08 -1.7606298e-08 1.3989206e-08 -508.107 0 77255 -508.107 -508.107 1.0565562e-08 1.3136127e-08 6.4179979e-09 1.214256e-08 -508.107 0 Loop time of 0.700446 on 1 procs for 636 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 = -508.106990104 -508.107001302 -508.107001302 Force two-norm initial, final = 0.088226 1.52224e-11 Force max component initial, final = 0.0707761 1.03664e-11 Final line search alpha, max atom move = 1 1.03664e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62527 | 0.62527 | 0.62527 | 0.0 | 89.27 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.49 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.09 Other | | 0.05617 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77255 -508.0945 -508.0945 31.824359 -41.408435 87.862535 49.018976 -508.0945 0 77300 -508.09451 -508.09451 -0.47855869 0.33161843 -1.7434902 -0.023804295 -508.09451 0 77400 -508.09451 -508.09451 -0.25466971 0.084679447 -0.52115012 -0.32753845 -508.09451 0 77500 -508.09451 -508.09451 -0.058640211 -0.40460177 -0.056824015 0.28550516 -508.09451 0 77600 -508.09451 -508.09451 -0.061041518 -0.1081346 -0.051512387 -0.023477565 -508.09451 0 77700 -508.09451 -508.09451 -0.0020641882 -0.0031902695 -0.0063219935 0.0033196986 -508.09451 0 77800 -508.09451 -508.09451 -4.8321179e-07 -6.8654326e-07 -8.3487396e-07 7.1781846e-08 -508.09451 0 77900 -508.09451 -508.09451 -2.2579083e-09 5.7297051e-10 -5.0391881e-09 -2.3075071e-09 -508.09451 0 77962 -508.09451 -508.09451 1.5567299e-09 -4.2799223e-09 2.306233e-09 6.643879e-09 -508.09451 0 Loop time of 0.842119 on 1 procs for 707 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 = -508.094499893 -508.094513701 -508.094513701 Force two-norm initial, final = 0.0871708 7.38891e-12 Force max component initial, final = 0.0693351 5.24294e-12 Final line search alpha, max atom move = 1 5.24294e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74113 | 0.74113 | 0.74113 | 0.0 | 88.01 Neigh | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.30 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 2.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.07789 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77962 -508.08206 -508.08206 36.681221 -32.637324 85.812418 56.868569 -508.08206 0 78000 -508.08207 -508.08207 -6.8858415 -2.5831462 -8.3136101 -9.7607681 -508.08207 0 78100 -508.08208 -508.08208 -0.61731951 -0.5153901 -0.86676281 -0.46980561 -508.08208 0 78200 -508.08208 -508.08208 -0.017229023 0.019757624 -0.0099864955 -0.061458199 -508.08208 0 78300 -508.08208 -508.08208 0.031689954 0.019828128 0.047201558 0.028040176 -508.08208 0 78400 -508.08208 -508.08208 2.1674145e-07 -7.7549396e-06 -6.306049e-06 1.4711213e-05 -508.08208 0 78425 -508.08208 -508.08208 5.0250955e-07 1.0108604e-06 9.7544866e-07 -4.7878042e-07 -508.08208 0 Loop time of 0.506918 on 1 procs for 463 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 = -508.082058069 -508.082075213 -508.082075213 Force two-norm initial, final = 0.0868898 2.07114e-09 Force max component initial, final = 0.0677188 7.97757e-10 Final line search alpha, max atom move = 1 7.97757e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44691 | 0.44691 | 0.44691 | 0.0 | 88.16 Neigh | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.43 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 2.67 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.08 Other | | 0.04377 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78425 -508.06975 -508.06975 41.716033 -23.274413 83.538711 64.883802 -508.06975 0 78500 -508.06977 -508.06977 -0.87982245 -0.7509532 -1.1524122 -0.73610199 -508.06977 0 78600 -508.06977 -508.06977 0.00060207846 -7.6499471e-05 -0.003106312 0.0049890468 -508.06977 0 78700 -508.06977 -508.06977 2.2137387e-05 0.00010835988 -8.9244463e-05 4.7296742e-05 -508.06977 0 78800 -508.06977 -508.06977 -2.2100404e-06 -2.0996978e-05 -3.3018753e-06 1.7668732e-05 -508.06977 0 78900 -508.06977 -508.06977 2.2361573e-08 8.3711637e-08 -4.8293448e-08 3.1666529e-08 -508.06977 0 78909 -508.06977 -508.06977 -1.5808711e-08 -1.8161367e-08 -1.0410394e-08 -1.8854372e-08 -508.06977 0 Loop time of 0.632372 on 1 procs for 484 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 = -508.069751053 -508.069772226 -508.069772226 Force two-norm initial, final = 0.0875234 3.04452e-11 Force max component initial, final = 0.0659262 1.48794e-11 Final line search alpha, max atom move = 1 1.48794e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55004 | 0.55004 | 0.55004 | 0.0 | 86.98 Neigh | 0.0049627 | 0.0049627 | 0.0049627 | 0.0 | 0.78 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.08 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.07 Other | | 0.06367 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78909 -508.05767 -508.05767 46.691234 -13.647563 81.040746 72.680521 -508.05767 0 79000 -508.05769 -508.05769 -0.14798676 -0.18733362 -0.50762167 0.25099501 -508.05769 0 79100 -508.05769 -508.05769 -0.019970669 0.10967364 -0.11087342 -0.058712225 -508.05769 0 79200 -508.05769 -508.05769 -0.0013706535 0.00057320375 -0.0017782381 -0.002906926 -508.05769 0 79224 -508.05769 -508.05769 -0.023400645 -0.017571909 -0.038945461 -0.013684566 -508.05769 0 Loop time of 0.449822 on 1 procs for 315 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057667669 -508.057693363 -508.057693363 Force two-norm initial, final = 0.0890198 3.60453e-05 Force max component initial, final = 0.0639568 3.07358e-05 Final line search alpha, max atom move = 1 3.07358e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40132 | 0.40132 | 0.40132 | 0.0 | 89.22 Neigh | 0.009902 | 0.009902 | 0.009902 | 0.0 | 2.20 Comm | 0.009733 | 0.009733 | 0.009733 | 0.0 | 2.16 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.07 Other | | 0.0285 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79224 -508.0459 -508.0459 51.240352 -4.2671043 78.280214 79.707947 -508.0459 0 79300 -508.04593 -508.04593 -0.62352774 1.1657293 -2.6256686 -0.41064396 -508.04593 0 79400 -508.04593 -508.04593 -0.017007557 0.57988454 1.015907 -1.6468142 -508.04593 0 79500 -508.04593 -508.04593 0.45819029 0.13409067 0.12720021 1.11328 -508.04593 0 79600 -508.04593 -508.04593 0.010242287 -0.0052532016 0.036296014 -0.00031595069 -508.04593 0 79700 -508.04593 -508.04593 7.8864854e-05 -0.0014626472 0.0022446659 -0.00054542422 -508.04593 0 79800 -508.04593 -508.04593 -1.494355e-06 -1.6496442e-06 -4.4567878e-06 1.6233669e-06 -508.04593 0 79900 -508.04593 -508.04593 -9.0451803e-09 -6.0050391e-08 -7.8979754e-09 4.0812825e-08 -508.04593 0 79993 -508.04593 -508.04593 -5.0031719e-09 -5.8786865e-09 -6.0098258e-09 -3.1210034e-09 -508.04593 0 Loop time of 1.10329 on 1 procs for 769 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 = -508.045895905 -508.045926175 -508.045926175 Force two-norm initial, final = 0.0910189 7.67186e-12 Force max component initial, final = 0.0629071 4.74316e-12 Final line search alpha, max atom move = 1 4.74316e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95793 | 0.95793 | 0.95793 | 0.0 | 86.82 Neigh | 0.0088756 | 0.0088756 | 0.0088756 | 0.0 | 0.80 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 2.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.08 Other | | 0.1103 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79993 -508.03452 -508.03452 54.962646 4.2254062 75.376026 85.286505 -508.03452 0 80000 -508.03454 -508.03454 -1.7588025 -7.1677379 -2.5021095 4.3934398 -508.03454 0 80100 -508.03455 -508.03455 -2.2063316 -4.479198 -3.1959969 1.0562002 -508.03455 0 80200 -508.03455 -508.03455 -1.3329704 -1.0904088 -0.35153389 -2.5569686 -508.03455 0 80300 -508.03455 -508.03455 0.49673232 1.0439274 0.92394762 -0.47767803 -508.03455 0 80400 -508.03455 -508.03455 0.015428432 0.00093303262 0.10867158 -0.063319313 -508.03455 0 80500 -508.03455 -508.03455 0.00025116914 0.00037559276 0.00033928709 3.8627583e-05 -508.03455 0 80600 -508.03455 -508.03455 2.5525704e-08 7.4223888e-08 -3.036514e-07 3.0600462e-07 -508.03455 0 80665 -508.03455 -508.03455 -3.4706491e-08 -2.0213283e-08 -2.4409223e-11 -8.3881781e-08 -508.03455 0 Loop time of 0.81973 on 1 procs for 672 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 = -508.034518184 -508.034552319 -508.034552319 Force two-norm initial, final = 0.0929409 6.89265e-11 Force max component initial, final = 0.0673125 6.62048e-11 Final line search alpha, max atom move = 1 6.62048e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71313 | 0.71313 | 0.71313 | 0.0 | 87.00 Neigh | 0.0051792 | 0.0051792 | 0.0051792 | 0.0 | 0.63 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 2.60 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.07927 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80665 -508.0236 -508.0236 57.230864 10.929758 72.216419 88.546415 -508.0236 0 80700 -508.02364 -508.02364 3.0241265 2.1959196 0.6542787 6.2221813 -508.02364 0 80800 -508.02364 -508.02364 0.33719831 0.40023191 0.34130365 0.27005937 -508.02364 0 80900 -508.02364 -508.02364 0.60340139 0.22967773 1.0391458 0.54138065 -508.02364 0 81000 -508.02364 -508.02364 0.20093944 0.50072231 0.064596438 0.037499576 -508.02364 0 81100 -508.02364 -508.02364 -0.0045553755 -0.013634141 0.008760915 -0.0087929002 -508.02364 0 81200 -508.02364 -508.02364 -5.8200036e-06 -7.7344668e-06 -5.6095688e-06 -4.1159751e-06 -508.02364 0 81300 -508.02364 -508.02364 4.3246992e-08 3.0321207e-08 5.8891947e-08 4.0527823e-08 -508.02364 0 81370 -508.02364 -508.02364 1.9448265e-09 1.5862885e-09 2.0745228e-09 2.1736684e-09 -508.02364 0 Loop time of 1.02708 on 1 procs for 705 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.023604859 -508.023641299 -508.023641299 Force two-norm initial, final = 0.0937905 3.33019e-12 Force max component initial, final = 0.0698884 1.71567e-12 Final line search alpha, max atom move = 1 1.71567e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91028 | 0.91028 | 0.91028 | 0.0 | 88.63 Neigh | 0.0076797 | 0.0076797 | 0.0076797 | 0.0 | 0.75 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 2.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.08672 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81370 -508.01321 -508.01321 58.301279 16.079968 68.84843 89.975438 -508.01321 0 81400 -508.01325 -508.01325 -3.9377818 -12.038456 1.721648 -1.4965375 -508.01325 0 81500 -508.01325 -508.01325 -0.27717927 -0.24793756 0.44963904 -1.0332393 -508.01325 0 81600 -508.01325 -508.01325 0.62685546 0.49066724 0.64846075 0.74143841 -508.01325 0 81700 -508.01325 -508.01325 -0.78661755 -0.66982176 -0.70095012 -0.98908075 -508.01325 0 81800 -508.01325 -508.01325 0.00078080098 -0.0011531984 -0.0080350227 0.011530624 -508.01325 0 81900 -508.01325 -508.01325 2.6063629e-06 2.6264179e-05 6.8304198e-05 -8.6749288e-05 -508.01325 0 82000 -508.01325 -508.01325 1.2395289e-07 -6.8774682e-07 3.3732615e-07 7.2227934e-07 -508.01325 0 82097 -508.01325 -508.01325 8.7376408e-09 5.1709832e-09 6.6301739e-09 1.4411765e-08 -508.01325 0 Loop time of 0.962507 on 1 procs for 727 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.013210779 -508.013248386 -508.013248386 Force two-norm initial, final = 0.0935939 1.39543e-11 Force max component initial, final = 0.0710195 1.13757e-11 Final line search alpha, max atom move = 1 1.13757e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83313 | 0.83313 | 0.83313 | 0.0 | 86.56 Neigh | 0.012847 | 0.012847 | 0.012847 | 0.0 | 1.33 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 2.44 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.09217 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82097 -508.00338 -508.00338 58.317076 19.78549 65.280438 89.8853 -508.00338 0 82100 -508.00338 -508.00338 58.767452 64.453837 45.713893 66.134627 -508.00338 0 82200 -508.00342 -508.00342 0.58595936 0.88684589 -0.13872883 1.009761 -508.00342 0 82300 -508.00342 -508.00342 0.23123395 0.053856071 0.16857974 0.47126604 -508.00342 0 82400 -508.00342 -508.00342 0.025017654 -0.022774094 0.04914993 0.048677126 -508.00342 0 82500 -508.00342 -508.00342 0.0017989191 0.0018039487 0.0017640706 0.001828738 -508.00342 0 82600 -508.00342 -508.00342 -4.0028727e-10 4.0430326e-08 7.7466906e-09 -4.9377878e-08 -508.00342 0 82700 -508.00342 -508.00342 -2.3813241e-09 -1.45135e-09 -6.1392031e-09 4.4658071e-10 -508.00342 0 82779 -508.00342 -508.00342 -5.2071477e-09 -3.8618615e-09 -6.1752888e-09 -5.5842927e-09 -508.00342 0 Loop time of 1.03712 on 1 procs for 682 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 = -508.00338059 -508.00341834 -508.00341834 Force two-norm initial, final = 0.0923669 7.46471e-12 Force max component initial, final = 0.0709517 4.87469e-12 Final line search alpha, max atom move = 1 4.87469e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90707 | 0.90707 | 0.90707 | 0.0 | 87.46 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.55 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 2.13 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.1013 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82779 -507.99415 -507.99415 56.858706 21.371747 61.52195 87.682423 -507.99415 0 82800 -507.99418 -507.99418 -5.9384189 -3.6906102 -6.1296406 -7.9950059 -507.99418 0 82900 -507.99418 -507.99418 0.43591109 0.76338979 0.30689552 0.23744796 -507.99418 0 83000 -507.99418 -507.99418 6.378169e-05 0.00024502842 0.00066650255 -0.0007201859 -507.99418 0 83062 -507.99418 -507.99418 1.0417434e-05 2.7314304e-05 -1.2553169e-05 1.6491167e-05 -507.99418 0 Loop time of 0.647462 on 1 procs for 283 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994146275 -507.994182414 -507.994182414 Force two-norm initial, final = 0.0894599 5.62123e-08 Force max component initial, final = 0.0692161 2.15626e-08 Final line search alpha, max atom move = 1 2.15626e-08 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55749 | 0.55749 | 0.55749 | 0.0 | 86.10 Neigh | 0.0081456 | 0.0081456 | 0.0081456 | 0.0 | 1.26 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 3.79 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.05 Other | | 0.0569 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83062 -507.98552 -507.98552 53.993667 20.813284 57.586 83.581718 -507.98552 0 83100 -507.98555 -507.98555 0.78656455 3.765735 -5.5705834 4.164542 -507.98555 0 83200 -507.98556 -507.98556 0.039409025 -0.038306694 0.059751304 0.096782466 -507.98556 0 83300 -507.98556 -507.98556 -0.018492589 -0.027524437 -0.017061817 -0.010891511 -507.98556 0 83400 -507.98556 -507.98556 -0.0034812646 -0.0027411187 -0.0028493413 -0.0048533338 -507.98556 0 83500 -507.98556 -507.98556 9.5989102e-06 8.9297336e-06 1.0253248e-05 9.613749e-06 -507.98556 0 83600 -507.98556 -507.98556 -1.9323972e-08 -4.7521538e-08 1.3827679e-08 -2.4278059e-08 -507.98556 0 83700 -507.98556 -507.98556 9.8580031e-10 -2.8803426e-09 -2.9929736e-09 8.8307171e-09 -507.98556 0 83717 -507.98556 -507.98556 3.0538196e-09 4.6262598e-09 -9.7196882e-11 4.6323959e-09 -507.98556 0 Loop time of 1.25421 on 1 procs for 655 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 = -507.985522708 -507.985555719 -507.985555719 Force two-norm initial, final = 0.0848973 5.34698e-12 Force max component initial, final = 0.0659821 3.65702e-12 Final line search alpha, max atom move = 1 3.65702e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 90.04 Neigh | 0.019104 | 0.019104 | 0.019104 | 0.0 | 1.52 Comm | 0.036219 | 0.036219 | 0.036219 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.06874 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83717 -507.97751 -507.97751 50.414223 18.96662 53.487394 78.788654 -507.97751 0 83800 -507.97754 -507.97754 -1.3678117 -3.0481525 -1.0415421 -0.013740453 -507.97754 0 83900 -507.97754 -507.97754 -0.0070512781 -0.059374658 -0.003175612 0.041396436 -507.97754 0 84000 -507.97754 -507.97754 0.0029007754 0.0042950571 0.0024582252 0.0019490438 -507.97754 0 84100 -507.97754 -507.97754 -3.9631897e-05 1.7100795e-05 -0.00010074187 -3.5254612e-05 -507.97754 0 84200 -507.97754 -507.97754 2.2664605e-07 7.0196489e-07 8.8967646e-08 -1.1099438e-07 -507.97754 0 84263 -507.97754 -507.97754 -1.1709538e-09 -3.7780247e-09 -1.9493253e-09 2.2144885e-09 -507.97754 0 Loop time of 0.979097 on 1 procs for 546 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.977514239 -507.977543764 -507.977543764 Force two-norm initial, final = 0.0796071 4.60029e-12 Force max component initial, final = 0.0622011 2.98273e-12 Final line search alpha, max atom move = 1 2.98273e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84704 | 0.84704 | 0.84704 | 0.0 | 86.51 Neigh | 0.0050573 | 0.0050573 | 0.0050573 | 0.0 | 0.52 Comm | 0.030332 | 0.030332 | 0.030332 | 0.0 | 3.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.09598 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84263 -507.97012 -507.97012 46.152452 15.80419 49.240481 73.412686 -507.97012 0 84300 -507.97015 -507.97015 0.6796797 1.8506843 1.0439573 -0.85560249 -507.97015 0 84400 -507.97015 -507.97015 -0.11500938 0.052515463 -0.056958857 -0.34058474 -507.97015 0 84500 -507.97015 -507.97015 0.00025343146 0.0015135133 -0.00014468177 -0.00060853717 -507.97015 0 84600 -507.97015 -507.97015 2.6670288e-06 -3.8295655e-06 1.454573e-05 -2.7150779e-06 -507.97015 0 84700 -507.97015 -507.97015 8.8244259e-08 8.3390788e-08 1.0179747e-07 7.9544517e-08 -507.97015 0 84800 -507.97015 -507.97015 3.2532856e-09 2.371564e-08 1.9575619e-08 -3.3531402e-08 -507.97015 0 84857 -507.97015 -507.97015 9.3129283e-09 1.2375991e-08 7.8766274e-09 7.6861668e-09 -507.97015 0 Loop time of 0.76595 on 1 procs for 594 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 = -507.970120173 -507.970146019 -507.970146019 Force two-norm initial, final = 0.0736814 1.79204e-11 Force max component initial, final = 0.0579593 9.77117e-12 Final line search alpha, max atom move = 1 9.77117e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62177 | 0.62177 | 0.62177 | 0.0 | 81.18 Neigh | 0.0070355 | 0.0070355 | 0.0070355 | 0.0 | 0.92 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 2.30 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.1189 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84857 -507.96333 -507.96333 41.239252 11.347383 44.873559 67.496813 -507.96333 0 84900 -507.96336 -507.96336 -1.4407775 -0.49309199 -0.86447075 -2.9647699 -507.96336 0 85000 -507.96336 -507.96336 -0.18934758 2.4474322 -2.087354 -0.92812091 -507.96336 0 85100 -507.96336 -507.96336 0.17381347 0.44633036 0.070866007 0.0042440414 -507.96336 0 85200 -507.96336 -507.96336 0.016640207 0.031460066 0.0080499104 0.010410646 -507.96336 0 85300 -507.96336 -507.96336 -0.00034782178 1.5514824e-05 -0.00066447413 -0.00039450602 -507.96336 0 85400 -507.96336 -507.96336 -1.0506386e-08 -6.1793145e-07 1.0820627e-06 -4.9565042e-07 -507.96336 0 85500 -507.96336 -507.96336 -5.3564741e-10 -3.2554274e-09 1.3619243e-09 2.8656087e-10 -507.96336 0 85552 -507.96336 -507.96336 2.1197266e-09 1.8165295e-09 1.0487107e-09 3.4939398e-09 -507.96336 0 Loop time of 0.994636 on 1 procs for 695 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 = -507.963333956 -507.963356044 -507.963356044 Force two-norm initial, final = 0.0672248 3.66533e-12 Force max component initial, final = 0.0532908 2.7586e-12 Final line search alpha, max atom move = 1 2.7586e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88621 | 0.88621 | 0.88621 | 0.0 | 89.10 Neigh | 0.0055342 | 0.0055342 | 0.0055342 | 0.0 | 0.56 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.04 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.08178 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85552 -507.95714 -507.95714 36.147533 6.60856 40.504824 61.329216 -507.95714 0 85600 -507.95716 -507.95716 -0.41855082 0.40881621 -1.4912536 -0.17321511 -507.95716 0 85700 -507.95716 -507.95716 -0.028484298 -0.036054092 0.028966092 -0.078364895 -507.95716 0 85800 -507.95716 -507.95716 -0.0024477053 0.0090112858 -0.014777949 -0.0015764527 -507.95716 0 85892 -507.95716 -507.95716 -0.00044721632 0.00052916799 -0.0021662928 0.00029547587 -507.95716 0 Loop time of 0.398204 on 1 procs for 340 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 = -507.957144839 -507.957163318 -507.957163318 Force two-norm initial, final = 0.0606825 1.93976e-06 Force max component initial, final = 0.048423 1.71046e-06 Final line search alpha, max atom move = 1 1.71046e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34767 | 0.34767 | 0.34767 | 0.0 | 87.31 Neigh | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 0.86 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 2.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03575 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85892 -507.95154 -507.95154 31.071794 1.9833108 36.194169 55.037901 -507.95154 0 85900 -507.95155 -507.95155 6.3892563 12.083225 2.562419 4.5221251 -507.95155 0 86000 -507.95156 -507.95156 0.044140639 -0.21184697 -0.019887945 0.36415683 -507.95156 0 86100 -507.95156 -507.95156 0.015955277 0.11449684 0.40086156 -0.46749257 -507.95156 0 86200 -507.95156 -507.95156 0.39025634 0.26972058 0.44997127 0.45107716 -507.95156 0 86300 -507.95156 -507.95156 -0.0053471767 0.052237622 -0.061824195 -0.0064549575 -507.95156 0 86400 -507.95156 -507.95156 -1.2971836e-06 0.00086441032 -0.00070256656 -0.00016573531 -507.95156 0 86500 -507.95156 -507.95156 4.0549215e-07 1.5302207e-06 -1.5127388e-07 -1.6247032e-07 -507.95156 0 86600 -507.95156 -507.95156 8.3985475e-08 5.374875e-08 2.0387559e-07 -5.6679116e-09 -507.95156 0 86684 -507.95156 -507.95156 3.016421e-09 -2.8516594e-09 8.6769668e-09 3.2239557e-09 -507.95156 0 Loop time of 0.990849 on 1 procs for 792 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 = -507.951540845 -507.951555954 -507.951555954 Force two-norm initial, final = 0.0542495 7.99494e-12 Force max component initial, final = 0.043457 6.85132e-12 Final line search alpha, max atom move = 1 6.85132e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87077 | 0.87077 | 0.87077 | 0.0 | 87.88 Neigh | 0.0029685 | 0.0029685 | 0.0029685 | 0.0 | 0.30 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 3.69 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07953 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86684 -507.94651 -507.94651 25.983477 -2.6385 31.966442 48.622488 -507.94651 0 86700 -507.94652 -507.94652 -3.1525577 -2.9967911 -3.5109558 -2.9499263 -507.94652 0 86800 -507.94652 -507.94652 -0.05712664 -0.89429955 0.091453721 0.63146591 -507.94652 0 86900 -507.94652 -507.94652 0.077481102 0.2620395 -0.4315862 0.40199 -507.94652 0 87000 -507.94652 -507.94652 -0.17285482 0.30334879 -0.48777406 -0.3341392 -507.94652 0 87100 -507.94652 -507.94652 -0.011140489 -0.01426186 -0.009426943 -0.0097326658 -507.94652 0 87200 -507.94652 -507.94652 -3.0657859e-07 5.7968642e-06 -2.080177e-06 -4.6364229e-06 -507.94652 0 87300 -507.94652 -507.94652 -8.49907e-09 -3.0692454e-08 1.7024155e-08 -1.1828911e-08 -507.94652 0 87328 -507.94652 -507.94652 -1.9214736e-08 -1.0899223e-08 -1.329436e-08 -3.3450625e-08 -507.94652 0 Loop time of 0.990185 on 1 procs for 644 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 = -507.946508867 -507.946520864 -507.946520864 Force two-norm initial, final = 0.0479856 3.01064e-11 Force max component initial, final = 0.0383925 2.64129e-11 Final line search alpha, max atom move = 1 2.64129e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83805 | 0.83805 | 0.83805 | 0.0 | 84.64 Neigh | 0.0046949 | 0.0046949 | 0.0046949 | 0.0 | 0.47 Comm | 0.044738 | 0.044738 | 0.044738 | 0.0 | 4.52 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.07 Other | | 0.1018 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87328 -507.94204 -507.94204 21.197307 -6.5900743 27.904428 42.277568 -507.94204 0 87400 -507.94204 -507.94204 0.78750769 0.94713081 0.99146967 0.42392261 -507.94204 0 87427 -507.94204 -507.94204 -0.022495384 -0.11880182 -0.083950177 0.13526584 -507.94204 0 Loop time of 0.191766 on 1 procs for 99 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 = -507.942035198 -507.942044455 -507.942044455 Force two-norm initial, final = 0.0420947 0.000237312 Force max component initial, final = 0.0333833 0.000106809 Final line search alpha, max atom move = 1 0.000106809 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14645 | 0.14645 | 0.14645 | 0.0 | 76.37 Neigh | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 1.97 Comm | 0.003557 | 0.003557 | 0.003557 | 0.0 | 1.85 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.07 Other | | 0.03782 | | | 19.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87427 -507.93811 -507.93811 17.026088 -9.2509738 23.983964 36.345274 -507.93811 0 87500 -507.93812 -507.93812 1.5641605 1.6670717 -0.40448568 3.4298953 -507.93812 0 87600 -507.93812 -507.93812 0.17591349 -0.58943789 0.61449155 0.5026868 -507.93812 0 87700 -507.93812 -507.93812 0.03616527 0.020779233 -0.075739812 0.16345639 -507.93812 0 87800 -507.93812 -507.93812 0.00032252251 0.0017563029 -0.00079791385 9.1784328e-06 -507.93812 0 87900 -507.93812 -507.93812 6.3610006e-06 5.2029176e-05 9.1999126e-05 -0.0001249453 -507.93812 0 88000 -507.93812 -507.93812 4.8289815e-08 3.1100633e-07 -6.4322346e-07 4.7708657e-07 -507.93812 0 88100 -507.93812 -507.93812 -4.1138314e-09 -3.5279636e-09 -2.2954964e-09 -6.5180343e-09 -507.93812 0 88200 -507.93812 -507.93812 -2.1485645e-08 -3.9041455e-08 -1.0306514e-08 -1.5108966e-08 -507.93812 0 88300 -507.93812 -507.93812 -2.0321502e-09 -2.2102722e-09 -3.0949126e-09 -7.9126596e-10 -507.93812 0 88400 -507.93812 -507.93812 -5.0210642e-09 1.4968782e-09 -8.3250785e-09 -8.2349922e-09 -507.93812 0 88403 -507.93812 -507.93812 1.1166576e-09 5.8972255e-10 1.507708e-09 1.2525423e-09 -507.93812 0 Loop time of 1.26006 on 1 procs for 976 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.938108526 -507.938115488 -507.938115488 Force two-norm initial, final = 0.0366589 2.21982e-12 Force max component initial, final = 0.0286996 1.19055e-12 Final line search alpha, max atom move = 1 1.19055e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 89.69 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.09 Comm | 0.029594 | 0.029594 | 0.029594 | 0.0 | 2.35 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.09792 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88403 -507.93472 -507.93472 13.454712 -10.439919 20.41009 30.393965 -507.93472 0 88500 -507.93473 -507.93473 -0.0095553534 -0.047954637 -0.0016161161 0.020904693 -507.93473 0 88600 -507.93473 -507.93473 -0.020646919 -0.0066680565 -0.037142893 -0.018129807 -507.93473 0 88700 -507.93473 -507.93473 -0.0017764788 -0.0085467968 -0.00025211834 0.0034694786 -507.93473 0 88800 -507.93473 -507.93473 4.1092724e-06 -4.2434403e-05 -0.00013243163 0.00018719385 -507.93473 0 88886 -507.93473 -507.93473 1.1820024e-08 3.447363e-09 1.9485599e-08 1.252711e-08 -507.93473 0 Loop time of 0.688816 on 1 procs for 483 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 = -507.934720294 -507.934725427 -507.934725427 Force two-norm initial, final = 0.031378 2.15041e-11 Force max component initial, final = 0.0240006 1.53869e-11 Final line search alpha, max atom move = 1 1.53869e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61647 | 0.61647 | 0.61647 | 0.0 | 89.50 Neigh | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.0556 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88886 -507.93186 -507.93186 10.362317 -10.659603 16.931252 24.815304 -507.93186 0 88900 -507.93187 -507.93187 -10.716351 -7.2682227 -7.6245244 -17.256306 -507.93187 0 89000 -507.93187 -507.93187 -0.056783076 -0.61766537 0.32278091 0.12453523 -507.93187 0 89100 -507.93187 -507.93187 -0.012024141 -0.018693926 -0.0052535059 -0.012124991 -507.93187 0 89200 -507.93187 -507.93187 -8.6760442e-05 -0.00027007257 3.1302921e-05 -2.1511676e-05 -507.93187 0 89300 -507.93187 -507.93187 -1.6110213e-06 -6.2675159e-07 -7.850344e-07 -3.4212779e-06 -507.93187 0 89400 -507.93187 -507.93187 -2.5473391e-08 -3.0820338e-08 -3.8661035e-08 -6.9387997e-09 -507.93187 0 89409 -507.93187 -507.93187 1.6847223e-09 3.7350135e-09 2.2593439e-09 -9.4019049e-10 -507.93187 0 Loop time of 0.771527 on 1 procs for 523 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 = -507.931864397 -507.931868022 -507.931868022 Force two-norm initial, final = 0.0262872 6.17494e-12 Force max component initial, final = 0.0195957 2.94943e-12 Final line search alpha, max atom move = 1 2.94943e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65517 | 0.65517 | 0.65517 | 0.0 | 84.92 Neigh | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.11 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 4.69 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.07 Other | | 0.07861 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89409 -507.92954 -507.92954 7.709826 -9.9461717 13.61843 19.45722 -507.92954 0 89500 -507.92954 -507.92954 0.20134253 0.046339815 0.16735725 0.39033052 -507.92954 0 89600 -507.92954 -507.92954 0.00030652328 -0.00056238013 0.0035819514 -0.0021000015 -507.92954 0 89700 -507.92954 -507.92954 0.00096526053 0.0023532813 0.00061791184 -7.5411526e-05 -507.92954 0 89800 -507.92954 -507.92954 1.9073994e-07 1.9042734e-06 1.9299783e-06 -3.2620318e-06 -507.92954 0 89900 -507.92954 -507.92954 -1.2452266e-08 -1.40472e-08 -2.1146e-08 -2.163599e-09 -507.92954 0 90000 -507.92954 -507.92954 -1.6356053e-08 -1.1070845e-09 -4.0499366e-08 -7.4617085e-09 -507.92954 0 90100 -507.92954 -507.92954 -8.217724e-09 6.6536035e-09 -2.9504459e-08 -1.8023166e-09 -507.92954 0 90182 -507.92954 -507.92954 -1.8637293e-09 -1.2308325e-09 -5.5997979e-10 -3.8003755e-09 -507.92954 0 Loop time of 0.901824 on 1 procs for 773 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929536445 -507.929538882 -507.929538882 Force two-norm initial, final = 0.0212676 3.80346e-12 Force max component initial, final = 0.0153647 3.00103e-12 Final line search alpha, max atom move = 1 3.00103e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79438 | 0.79438 | 0.79438 | 0.0 | 88.09 Neigh | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.14 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 2.69 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.08088 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22310 ave 22310 max 22310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22310 Ave neighs/atom = 192.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90182 -507.92773 -507.92773 5.3888987 -8.5212267 10.401832 14.286091 -507.92773 0 90200 -507.92773 -507.92773 1.1898219 3.3482823 -0.33952577 0.5607092 -507.92773 0 90300 -507.92774 -507.92774 0.16573923 0.040321827 0.20633957 0.25055628 -507.92774 0 90400 -507.92774 -507.92774 0.00054192496 0.00078348568 -0.00027976601 0.0011220552 -507.92774 0 90500 -507.92774 -507.92774 1.0571968e-05 2.6716077e-05 8.5260098e-06 -3.5261831e-06 -507.92774 0 90600 -507.92774 -507.92774 6.0212152e-07 5.5480895e-07 6.4209905e-07 6.0945655e-07 -507.92774 0 90700 -507.92774 -507.92774 1.747373e-08 -1.973931e-08 7.0819815e-08 1.3406835e-09 -507.92774 0 90767 -507.92774 -507.92774 -5.7627133e-09 -3.848358e-10 -7.6638195e-09 -9.2394845e-09 -507.92774 0 Loop time of 0.850877 on 1 procs for 585 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927733475 -507.927735008 -507.927735008 Force two-norm initial, final = 0.016271 1.23714e-11 Force max component initial, final = 0.0112814 7.29618e-12 Final line search alpha, max atom move = 1 7.29618e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76863 | 0.76863 | 0.76863 | 0.0 | 90.33 Neigh | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.13 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.18 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.06176 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90767 -507.92645 -507.92645 3.3041494 -6.5743704 7.2435393 9.2432794 -507.92645 0 90800 -507.92645 -507.92645 0.6408048 1.0353427 0.40633996 0.48073173 -507.92645 0 90900 -507.92645 -507.92645 0.0067602834 0.0035892956 0.008275153 0.0084164015 -507.92645 0 91000 -507.92645 -507.92645 0.00027904865 0.00013781998 0.00044358156 0.00025574442 -507.92645 0 91100 -507.92645 -507.92645 3.4931396e-06 1.5843652e-07 -1.1728639e-06 1.1493846e-05 -507.92645 0 91200 -507.92645 -507.92645 -1.7450299e-08 -2.5543089e-08 -1.0674715e-08 -1.6133094e-08 -507.92645 0 91300 -507.92645 -507.92645 -3.4809105e-09 3.1552473e-09 -4.8152324e-09 -8.7827463e-09 -507.92645 0 91400 -507.92645 -507.92645 5.4209826e-09 1.8795796e-08 -1.4661134e-08 1.2128286e-08 -507.92645 0 91432 -507.92645 -507.92645 -6.7017731e-09 1.5169686e-09 -1.1673786e-08 -9.9485024e-09 -507.92645 0 Loop time of 0.983254 on 1 procs for 665 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.926453458 -507.926454346 -507.926454346 Force two-norm initial, final = 0.0112906 1.28412e-11 Force max component initial, final = 0.00729922 9.21854e-12 Final line search alpha, max atom move = 1 9.21854e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88624 | 0.88624 | 0.88624 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 1.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.06 Other | | 0.07705 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91432 -507.92569 -507.92569 1.3633022 -4.2850912 4.1146702 4.2603277 -507.92569 0 91500 -507.9257 -507.9257 0.017404591 -0.0045803951 0.030729155 0.026065012 -507.9257 0 91600 -507.9257 -507.9257 0.0012156241 0.0016984656 -0.00068514809 0.0026335549 -507.9257 0 91700 -507.9257 -507.9257 9.669932e-05 0.00036245218 -0.00034001644 0.00026766222 -507.9257 0 91800 -507.9257 -507.9257 1.59059e-06 1.833602e-06 1.2837616e-06 1.6544066e-06 -507.9257 0 91900 -507.9257 -507.9257 -4.0108578e-08 -5.0627996e-08 -3.19148e-08 -3.7782938e-08 -507.9257 0 91997 -507.9257 -507.9257 6.1799753e-09 2.3611199e-08 -4.0386224e-09 -1.0326507e-09 -507.9257 0 Loop time of 0.712211 on 1 procs for 565 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 = -507.925694997 -507.925695487 -507.925695487 Force two-norm initial, final = 0.00643362 1.94762e-11 Force max component initial, final = 0.00338386 1.86454e-11 Final line search alpha, max atom move = 1 1.86454e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64531 | 0.64531 | 0.64531 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.20 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.05064 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91997 -507.92546 -507.92546 -0.51180447 -1.8155946 0.99307114 -0.71288999 -507.92546 0 92000 -507.92546 -507.92546 -0.93010992 1.9322681 -1.5367144 -3.1858835 -507.92546 0 92100 -507.92546 -507.92546 0.16079768 0.19161301 0.15845509 0.13232493 -507.92546 0 92200 -507.92546 -507.92546 0.020136972 0.011558072 0.027480367 0.021372477 -507.92546 0 92300 -507.92546 -507.92546 0.00049257663 0.00080175195 0.00011424793 0.00056173 -507.92546 0 92400 -507.92546 -507.92546 9.7480443e-07 3.1849429e-07 1.1173732e-06 1.4885458e-06 -507.92546 0 92494 -507.92546 -507.92546 -8.3870027e-09 1.1399843e-08 -2.5144106e-08 -1.1416745e-08 -507.92546 0 Loop time of 0.529913 on 1 procs for 497 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 = -507.925457271 -507.925457601 -507.925457601 Force two-norm initial, final = 0.00286374 2.42954e-11 Force max component initial, final = 0.00143374 1.98558e-11 Final line search alpha, max atom move = 1 1.98558e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46915 | 0.46915 | 0.46915 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.69 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04593 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92494 -507.92574 -507.92574 -2.3692394 0.7050368 -2.1281151 -5.6846401 -507.92574 0 92500 -507.92574 -507.92574 0.08031615 -0.6015421 -0.14796902 0.99045957 -507.92574 0 92600 -507.92574 -507.92574 0.61192299 0.15948645 1.2351073 0.44117523 -507.92574 0 92700 -507.92574 -507.92574 0.12567029 0.12356704 0.15044651 0.10299733 -507.92574 0 92800 -507.92574 -507.92574 0.14943996 0.34220256 -0.0085393793 0.11465669 -507.92574 0 92900 -507.92574 -507.92574 -0.00066559178 -0.0068896064 -0.00014937004 0.0050422012 -507.92574 0 93000 -507.92574 -507.92574 6.2140136e-05 2.7480976e-05 -5.0524303e-05 0.00020946373 -507.92574 0 93100 -507.92574 -507.92574 1.5339573e-07 1.4917401e-07 1.3215185e-07 1.7886133e-07 -507.92574 0 93180 -507.92574 -507.92574 1.1298748e-08 6.6360683e-09 1.9477763e-08 7.7824128e-09 -507.92574 0 Loop time of 0.704156 on 1 procs for 686 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 = -507.925739992 -507.9257404 -507.9257404 Force two-norm initial, final = 0.00540395 1.80123e-11 Force max component initial, final = 0.00448906 1.53812e-11 Final line search alpha, max atom move = 1 1.53812e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.67 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.06029 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93180 -507.92654 -507.92654 -4.2540558 3.1512284 -5.2542579 -10.659138 -507.92654 0 93200 -507.92654 -507.92654 -0.57737535 -0.90888711 1.4155208 -2.2387598 -507.92654 0 93300 -507.92654 -507.92654 -0.22450545 -0.26601523 -0.21030667 -0.19719444 -507.92654 0 93400 -507.92654 -507.92654 -0.0073739036 -0.0084600635 -0.0036077815 -0.010053866 -507.92654 0 93500 -507.92654 -507.92654 -0.00010848217 0.00088162401 -0.00051300021 -0.00069407031 -507.92654 0 93600 -507.92654 -507.92654 4.8809852e-06 7.8092165e-06 -1.6278871e-07 6.9965278e-06 -507.92654 0 93663 -507.92654 -507.92654 -1.5087971e-08 5.7322412e-09 -4.4447692e-08 -6.5484619e-09 -507.92654 0 Loop time of 0.516887 on 1 procs for 483 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 = -507.926543385 -507.926544109 -507.926544109 Force two-norm initial, final = 0.0102195 3.77411e-11 Force max component initial, final = 0.00841731 3.50993e-11 Final line search alpha, max atom move = 1 3.50993e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013728 | 0.013728 | 0.013728 | 0.0 | 2.66 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.11 Other | | 0.04521 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93663 -507.92787 -507.92787 -6.2116495 5.3967611 -8.3908305 -15.640879 -507.92787 0 93700 -507.92787 -507.92787 0.38930723 0.82683649 0.18880932 0.15227589 -507.92787 0 93800 -507.92787 -507.92787 0.047012804 -0.15833049 0.11172171 0.18764719 -507.92787 0 93900 -507.92787 -507.92787 0.0050643766 -0.014324526 0.23072622 -0.20120856 -507.92787 0 94000 -507.92787 -507.92787 0.0028958787 0.010016682 -0.046814652 0.045485607 -507.92787 0 94100 -507.92787 -507.92787 9.2229648e-07 3.5004173e-05 -3.5719938e-05 3.4826553e-06 -507.92787 0 94200 -507.92787 -507.92787 -1.3120744e-08 -8.5243594e-08 4.7680524e-08 -1.799163e-09 -507.92787 0 94300 -507.92787 -507.92787 1.3106905e-08 5.5282444e-09 1.6699521e-08 1.7092949e-08 -507.92787 0 94372 -507.92787 -507.92787 9.8372954e-09 6.1703037e-09 1.5949618e-08 7.3919642e-09 -507.92787 0 Loop time of 0.86946 on 1 procs for 709 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 = -507.927868224 -507.927869502 -507.927869502 Force two-norm initial, final = 0.0152538 1.48551e-11 Force max component initial, final = 0.0123512 1.2595e-11 Final line search alpha, max atom move = 1 1.2595e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77026 | 0.77026 | 0.77026 | 0.0 | 88.59 Neigh | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.10 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 3.71 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.06524 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94372 -507.92972 -507.92972 -8.2972277 7.3039321 -11.548095 -20.64752 -507.92972 0 94400 -507.92972 -507.92972 2.827951 4.3632495 3.4285708 0.69203275 -507.92972 0 94500 -507.92972 -507.92972 0.11615414 -0.018230494 0.29855515 0.068137772 -507.92972 0 94600 -507.92972 -507.92972 0.39591715 0.56241318 0.44038063 0.18495764 -507.92972 0 94700 -507.92972 -507.92972 0.11938201 0.18891698 0.0082533193 0.16097572 -507.92972 0 94800 -507.92972 -507.92972 -1.3533745e-05 -3.2882938e-05 9.4066813e-06 -1.7124977e-05 -507.92972 0 94900 -507.92972 -507.92972 -7.5468391e-08 1.0920307e-06 -2.1726572e-06 8.5422136e-07 -507.92972 0 95000 -507.92972 -507.92972 4.3442288e-09 -1.638991e-09 3.026397e-09 1.1645281e-08 -507.92972 0 95100 -507.92972 -507.92972 -1.5156646e-09 -5.4613546e-10 -2.3318839e-09 -1.6689744e-09 -507.92972 0 95106 -507.92972 -507.92972 -9.4873551e-11 -1.4671632e-09 3.5491958e-09 -2.3666533e-09 -507.92972 0 Loop time of 0.879193 on 1 procs for 734 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 = -507.929715916 -507.929717997 -507.929717997 Force two-norm initial, final = 0.0202968 4.14837e-12 Force max component initial, final = 0.0163048 2.80268e-12 Final line search alpha, max atom move = 1 2.80268e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75538 | 0.75538 | 0.75538 | 0.0 | 85.92 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Comm | 0.035276 | 0.035276 | 0.035276 | 0.0 | 4.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.08682 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95106 -507.93209 -507.93209 -10.598467 8.6983916 -14.752684 -25.741109 -507.93209 0 95200 -507.93209 -507.93209 -0.55804262 -0.67155165 -1.0095075 0.0069313246 -507.93209 0 95300 -507.93209 -507.93209 -0.24124502 -0.29103867 -0.28339448 -0.14930191 -507.93209 0 95400 -507.93209 -507.93209 -0.027164798 -0.03927413 -0.0082040347 -0.03401623 -507.93209 0 95500 -507.93209 -507.93209 -2.9887343e-05 0.00051192987 -0.0045036273 0.0039020355 -507.93209 0 95600 -507.93209 -507.93209 -8.8372226e-08 -1.2742776e-07 -2.6282718e-09 -1.3506065e-07 -507.93209 0 95700 -507.93209 -507.93209 -3.1045041e-09 -4.5235105e-09 -4.8980911e-09 1.0808921e-10 -507.93209 0 95702 -507.93209 -507.93209 2.652664e-08 2.6871618e-08 2.9700193e-08 2.3008108e-08 -507.93209 0 Loop time of 0.631577 on 1 procs for 596 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 = -507.932088591 -507.932091733 -507.932091733 Force two-norm initial, final = 0.0253252 3.68009e-11 Force max component initial, final = 0.0203268 2.3453e-11 Final line search alpha, max atom move = 1 2.3453e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55805 | 0.55805 | 0.55805 | 0.0 | 88.36 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 0.63 Comm | 0.016553 | 0.016553 | 0.016553 | 0.0 | 2.62 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.05233 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95702 -507.93499 -507.93499 -13.227019 9.3711646 -18.05377 -30.998451 -507.93499 0 95800 -507.93499 -507.93499 -0.0085275537 0.024367921 0.011666852 -0.061617435 -507.93499 0 95900 -507.93499 -507.93499 -0.084030474 -0.1000662 -0.056519422 -0.095505799 -507.93499 0 96000 -507.93499 -507.93499 -0.040864833 -0.033588025 -0.020514827 -0.068491646 -507.93499 0 96100 -507.93499 -507.93499 -0.00030329363 -0.00024063657 -0.00027596941 -0.0003932749 -507.93499 0 96200 -507.93499 -507.93499 8.4883093e-10 -5.6760696e-09 -4.1658732e-09 1.2388436e-08 -507.93499 0 96300 -507.93499 -507.93499 -5.8166425e-10 6.8683092e-10 1.7230381e-10 -2.6041275e-09 -507.93499 0 96333 -507.93499 -507.93499 -3.7996898e-09 -1.0604641e-08 4.0579872e-10 -1.2002273e-09 -507.93499 0 Loop time of 0.658632 on 1 procs for 631 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 = -507.934989306 -507.934993795 -507.934993795 Force two-norm initial, final = 0.0303715 8.56011e-12 Force max component initial, final = 0.0244781 8.37388e-12 Final line search alpha, max atom move = 1 8.37388e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58067 | 0.58067 | 0.58067 | 0.0 | 88.16 Neigh | 0.0027072 | 0.0027072 | 0.0027072 | 0.0 | 0.41 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 2.69 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.0568 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96333 -507.93842 -507.93842 -16.307365 9.0844505 -21.528471 -36.478075 -507.93842 0 96400 -507.93843 -507.93843 -0.21810746 0.10727631 -0.29326729 -0.46833141 -507.93843 0 96500 -507.93843 -507.93843 -0.0087253763 -0.0094603182 -0.0091790727 -0.0075367379 -507.93843 0 96600 -507.93843 -507.93843 1.222879e-05 2.3919276e-05 2.0127822e-05 -7.3607278e-06 -507.93843 0 96700 -507.93843 -507.93843 1.9654917e-08 6.2670666e-07 -3.3933985e-07 -2.2840205e-07 -507.93843 0 96800 -507.93843 -507.93843 -1.5119177e-08 -1.0388261e-08 -7.3119733e-09 -2.7657296e-08 -507.93843 0 96849 -507.93843 -507.93843 -5.9496062e-09 -2.2621228e-09 -7.5669941e-09 -8.0197018e-09 -507.93843 0 Loop time of 0.661419 on 1 procs for 516 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 = -507.938422593 -507.938428752 -507.938428752 Force two-norm initial, final = 0.0355009 1.13928e-11 Force max component initial, final = 0.0288048 6.33272e-12 Final line search alpha, max atom move = 1 6.33272e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59576 | 0.59576 | 0.59576 | 0.0 | 90.07 Neigh | 0.0044141 | 0.0044141 | 0.0044141 | 0.0 | 0.67 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 2.23 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.04592 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96849 -507.94239 -507.94239 -19.895428 7.6917118 -25.183773 -42.194222 -507.94239 0 96900 -507.9424 -507.9424 0.048098096 0.35311508 -0.072608332 -0.13621246 -507.9424 0 97000 -507.9424 -507.9424 -0.085658331 -0.092880161 -0.5299523 0.36585747 -507.9424 0 97100 -507.9424 -507.9424 -0.01411107 -0.0053584019 -0.019376909 -0.017597898 -507.9424 0 97200 -507.9424 -507.9424 0.0011714042 0.00019636892 0.0033166618 1.181756e-06 -507.9424 0 97300 -507.9424 -507.9424 8.5887676e-08 -1.3910531e-07 -3.1532937e-07 7.1209771e-07 -507.9424 0 97400 -507.9424 -507.9424 -7.1341206e-09 3.1109593e-09 -2.3239574e-08 -1.2737474e-09 -507.9424 0 97500 -507.9424 -507.9424 -5.2974155e-10 7.8744917e-09 -5.0141876e-09 -4.4495288e-09 -507.9424 0 97594 -507.9424 -507.9424 5.3944692e-09 9.3301764e-09 4.343888e-09 2.5093432e-09 -507.9424 0 Loop time of 1.39924 on 1 procs for 745 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.942394947 -507.942403141 -507.942403141 Force two-norm initial, final = 0.0407801 9.22514e-12 Force max component initial, final = 0.033318 7.36726e-12 Final line search alpha, max atom move = 1 7.36726e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 89.83 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.26 Comm | 0.037192 | 0.037192 | 0.037192 | 0.0 | 2.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1007 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97594 -507.94692 -507.94692 -24.046969 5.043794 -29.021553 -48.16315 -507.94692 0 97600 -507.94692 -507.94692 5.8445865 6.2299306 8.249752 3.0540769 -507.94692 0 97700 -507.94693 -507.94693 -0.15768475 0.69173758 1.9226785 -3.0874704 -507.94693 0 97800 -507.94693 -507.94693 -0.49189635 -1.5754405 0.033020716 0.066730726 -507.94693 0 97900 -507.94693 -507.94693 -0.21207524 -0.047995928 -0.75296161 0.16473181 -507.94693 0 98000 -507.94693 -507.94693 -0.00067700364 -0.0048821071 0.003490115 -0.00063901889 -507.94693 0 98100 -507.94693 -507.94693 -4.3319844e-05 -0.00024872228 -0.00013875709 0.00025751983 -507.94693 0 98200 -507.94693 -507.94693 -0.00010408539 -0.00013863566 -0.00011115601 -6.2464502e-05 -507.94693 0 98300 -507.94693 -507.94693 -8.4497756e-08 -7.7878989e-08 -1.0113676e-07 -7.4477517e-08 -507.94693 0 98386 -507.94693 -507.94693 -4.1610562e-10 9.6787859e-09 -4.2253713e-09 -6.7017314e-09 -507.94693 0 Loop time of 0.934862 on 1 procs for 792 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 = -507.946915205 -507.946925844 -507.946925844 Force two-norm initial, final = 0.0463102 1.21092e-11 Force max component initial, final = 0.0380305 7.64236e-12 Final line search alpha, max atom move = 1 7.64236e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82299 | 0.82299 | 0.82299 | 0.0 | 88.03 Neigh | 0.0053098 | 0.0053098 | 0.0053098 | 0.0 | 0.57 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 2.34 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.08377 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98386 -507.952 -507.952 -28.831821 0.99557716 -33.089464 -54.401578 -507.952 0 98400 -507.95201 -507.95201 7.6356155 32.823295 -7.7669381 -2.1495104 -507.95201 0 98500 -507.95201 -507.95201 -0.047804352 -0.25053761 -1.3369044 1.4440289 -507.95201 0 98600 -507.95201 -507.95201 0.015841524 0.036866078 -0.075703259 0.086361751 -507.95201 0 98700 -507.95201 -507.95201 0.0035391727 0.042151644 0.017921276 -0.049455401 -507.95201 0 98800 -507.95201 -507.95201 -3.1505557e-05 0.00014178391 0.0046403568 -0.0048766574 -507.95201 0 98900 -507.95201 -507.95201 1.2750442e-07 1.3269482e-06 -9.4370871e-07 -7.2622198e-10 -507.95201 0 98979 -507.95201 -507.95201 2.7886791e-09 5.7582366e-09 1.0717945e-09 1.5360061e-09 -507.95201 0 Loop time of 0.817063 on 1 procs for 593 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 = -507.951995073 -507.952008619 -507.952008619 Force two-norm initial, final = 0.052245 5.69239e-12 Force max component initial, final = 0.0429556 4.54659e-12 Final line search alpha, max atom move = 1 4.54659e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70587 | 0.70587 | 0.70587 | 0.0 | 86.39 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 3.61 Comm | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.31 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.06204 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98979 -507.95765 -507.95765 -33.865619 -3.6065932 -37.313357 -60.676905 -507.95765 0 99000 -507.95766 -507.95766 -0.70943167 -1.03831 -0.43618876 -0.6537962 -507.95766 0 99100 -507.95766 -507.95766 2.4257332 -0.21668275 4.9900222 2.5038601 -507.95766 0 99200 -507.95767 -507.95767 0.1353128 -0.65968531 0.63036451 0.43525919 -507.95767 0 99300 -507.95767 -507.95767 -0.29385645 -0.67203739 -0.13055158 -0.078980381 -507.95767 0 99400 -507.95767 -507.95767 5.9691471e-05 0.00099066255 -0.00073828224 -7.3305894e-05 -507.95767 0 99500 -507.95767 -507.95767 2.3761181e-05 1.6825024e-05 3.4056433e-05 2.0402085e-05 -507.95767 0 99600 -507.95767 -507.95767 2.2134637e-09 5.2778252e-09 1.9543752e-09 -5.9180923e-10 -507.95767 0 99660 -507.95767 -507.95767 -2.9788876e-09 -2.194906e-09 -3.1801253e-09 -3.5616315e-09 -507.95767 0 Loop time of 0.824159 on 1 procs for 681 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 = -507.957648404 -507.957665214 -507.957665214 Force two-norm initial, final = 0.0584964 4.78694e-12 Force max component initial, final = 0.0479093 2.81218e-12 Final line search alpha, max atom move = 1 2.81218e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71056 | 0.71056 | 0.71056 | 0.0 | 86.22 Neigh | 0.0064869 | 0.0064869 | 0.0064869 | 0.0 | 0.79 Comm | 0.021283 | 0.021283 | 0.021283 | 0.0 | 2.58 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.08494 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22314 ave 22314 max 22314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22314 Ave neighs/atom = 192.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99660 -507.96389 -507.96389 -38.888406 -8.2225915 -41.615088 -66.827539 -507.96389 0 99700 -507.96391 -507.96391 -0.17722856 -0.21043559 -0.28510527 -0.036144831 -507.96391 0 99800 -507.96391 -507.96391 -1.0713134 -0.51706671 -2.0296403 -0.66723313 -507.96391 0 99900 -507.96391 -507.96391 -0.02576817 -0.10969584 0.051827253 -0.019435922 -507.96391 0 100000 -507.96391 -507.96391 0.003682547 0.064343928 0.025859814 -0.0791561 -507.96391 0 100100 -507.96391 -507.96391 2.1926542e-07 1.9253713e-05 5.6887689e-06 -2.4284686e-05 -507.96391 0 100200 -507.96391 -507.96391 5.4318867e-09 -2.9502506e-09 5.0024773e-08 -3.0778862e-08 -507.96391 0 100292 -507.96391 -507.96391 6.8405761e-09 3.1852658e-09 5.7497185e-09 1.1586744e-08 -507.96391 0 Loop time of 1.31774 on 1 procs for 632 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 = -507.963888282 -507.9639086 -507.9639086 Force two-norm initial, final = 0.064881 1.20976e-11 Force max component initial, final = 0.0527642 9.14831e-12 Final line search alpha, max atom move = 1 9.14831e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 84.07 Neigh | 0.0068383 | 0.0068383 | 0.0068383 | 0.0 | 0.52 Comm | 0.049288 | 0.049288 | 0.049288 | 0.0 | 3.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.1529 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22322 ave 22322 max 22322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22322 Ave neighs/atom = 192.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100292 -507.97073 -507.97073 -43.932375 -12.965427 -45.976921 -72.854778 -507.97073 0 100300 -507.97074 -507.97074 15.412769 22.598354 -25.372498 49.012451 -507.97074 0 100400 -507.97075 -507.97075 -1.6805123 -0.46050822 -2.7591513 -1.8218774 -507.97075 0 100500 -507.97075 -507.97075 -0.22458757 -0.0094829793 -0.33937065 -0.32490907 -507.97075 0 100518 -507.97075 -507.97075 0.20104929 0.1376381 0.14665095 0.31885883 -507.97075 0 Loop time of 0.328905 on 1 procs for 226 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 = -507.970726528 -507.970750572 -507.970750572 Force two-norm initial, final = 0.0713584 0.00033426 Force max component initial, final = 0.0575211 0.000251746 Final line search alpha, max atom move = 1 0.000251746 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28754 | 0.28754 | 0.28754 | 0.0 | 87.42 Neigh | 0.0076094 | 0.0076094 | 0.0076094 | 0.0 | 2.31 Comm | 0.0079606 | 0.0079606 | 0.0079606 | 0.0 | 2.42 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.07 Other | | 0.02549 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100518 -507.97817 -507.97817 -48.55351 -17.192076 -50.181312 -78.287142 -507.97817 0 100600 -507.9782 -507.9782 0.17262519 0.27141471 0.81416601 -0.56770515 -507.9782 0 100700 -507.9782 -507.9782 -0.10147314 -1.0438536 -0.067953416 0.80738763 -507.9782 0 100800 -507.9782 -507.9782 -0.55543313 -0.55704794 -0.94366127 -0.16559019 -507.9782 0 100900 -507.9782 -507.9782 0.0032262512 -0.06452208 0.034010045 0.040190789 -507.9782 0 101000 -507.9782 -507.9782 0.00037769828 0.00027896762 0.00022594124 0.00062818598 -507.9782 0 101100 -507.9782 -507.9782 -1.092535e-06 -6.4267798e-07 -1.5838834e-06 -1.0510437e-06 -507.9782 0 101192 -507.9782 -507.9782 3.5927935e-09 -2.7631899e-09 1.1288968e-09 1.2412674e-08 -507.9782 0 Loop time of 0.981356 on 1 procs for 674 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 = -507.978173646 -507.978201391 -507.978201391 Force two-norm initial, final = 0.0774086 1.04891e-11 Force max component initial, final = 0.0618077 9.79969e-12 Final line search alpha, max atom move = 1 9.79969e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85386 | 0.85386 | 0.85386 | 0.0 | 87.01 Neigh | 0.0040119 | 0.0040119 | 0.0040119 | 0.0 | 0.41 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 3.83 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.08498 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101192 -507.98624 -507.98624 -52.914029 -20.378282 -54.55523 -83.808575 -507.98624 0 101200 -507.98626 -507.98626 28.650341 22.542174 -10.705542 74.114391 -507.98626 0 101300 -507.98627 -507.98627 -0.010664167 0.057638868 -0.033265964 -0.056365404 -507.98627 0 101400 -507.98627 -507.98627 0.015509402 -0.0049873166 0.059650974 -0.0081354507 -507.98627 0 101500 -507.98627 -507.98627 0.024023142 0.035347362 0.017890101 0.018831962 -507.98627 0 101600 -507.98627 -507.98627 -0.007660528 -0.0027467979 -2.4553247e-05 -0.020210233 -507.98627 0 101700 -507.98627 -507.98627 -6.1629176e-07 -6.0348251e-07 -6.1310304e-07 -6.3228973e-07 -507.98627 0 101752 -507.98627 -507.98627 -2.217394e-08 5.7592375e-08 -2.9941417e-09 -1.2112005e-07 -507.98627 0 Loop time of 0.668152 on 1 procs for 560 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.986235068 -507.986266707 -507.986266707 Force two-norm initial, final = 0.083489 1.13686e-10 Force max component initial, final = 0.0661642 9.5619e-11 Final line search alpha, max atom move = 1 9.5619e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59131 | 0.59131 | 0.59131 | 0.0 | 88.50 Neigh | 0.004045 | 0.004045 | 0.004045 | 0.0 | 0.61 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 2.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05502 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101752 -507.99491 -507.99491 -56.401623 -22.133013 -58.636403 -88.435452 -507.99491 0 101800 -507.99494 -507.99494 2.1963901 1.1885224 0.69639714 4.7042507 -507.99494 0 101900 -507.99495 -507.99495 0.74111325 -0.18778069 1.1616275 1.2494929 -507.99495 0 102000 -507.99495 -507.99495 0.073563682 -0.55899078 0.40762747 0.37205436 -507.99495 0 102100 -507.99495 -507.99495 -0.070514269 -0.09942201 0.4222685 -0.53438929 -507.99495 0 102200 -507.99495 -507.99495 -0.046677625 0.045997473 -0.058995506 -0.12703484 -507.99495 0 102300 -507.99495 -507.99495 6.4198147e-05 5.0754114e-05 0.00010700076 3.4839564e-05 -507.99495 0 102400 -507.99495 -507.99495 -5.8499063e-06 5.9036157e-06 -2.3696592e-05 2.4325724e-07 -507.99495 0 102500 -507.99495 -507.99495 -7.1594015e-09 2.6194011e-07 1.0390592e-07 -3.8732423e-07 -507.99495 0 102535 -507.99495 -507.99495 3.6987924e-08 1.3855063e-08 -1.0207308e-08 1.0731602e-07 -507.99495 0 Loop time of 1.03187 on 1 procs for 783 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994911071 -507.994946226 -507.994946226 Force two-norm initial, final = 0.0886407 9.00382e-11 Force max component initial, final = 0.0698138 8.47175e-11 Final line search alpha, max atom move = 1 8.47175e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90023 | 0.90023 | 0.90023 | 0.0 | 87.24 Neigh | 0.0064981 | 0.0064981 | 0.0064981 | 0.0 | 0.63 Comm | 0.041262 | 0.041262 | 0.041262 | 0.0 | 4.00 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08282 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102535 -508.0042 -508.0042 -59.16587 -22.592415 -62.556485 -92.348709 -508.0042 0 102600 -508.00423 -508.00423 -0.36711555 -0.10640235 1.2090592 -2.2040035 -508.00423 0 102700 -508.00423 -508.00423 -0.022684944 -0.076387675 -0.031487513 0.039820355 -508.00423 0 102800 -508.00423 -508.00423 0.0082499277 0.029920978 0.05468436 -0.059855555 -508.00423 0 102900 -508.00423 -508.00423 0.018502827 0.016751004 0.017828655 0.020928823 -508.00423 0 103000 -508.00423 -508.00423 3.5666894e-06 3.2096159e-06 3.1253314e-06 4.3651209e-06 -508.00423 0 103100 -508.00423 -508.00423 1.6613883e-08 1.8598516e-08 2.4153759e-08 7.0893728e-09 -508.00423 0 103161 -508.00423 -508.00423 4.0897285e-09 4.5948901e-09 2.0158181e-09 5.6584774e-09 -508.00423 0 Loop time of 0.869738 on 1 procs for 626 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 = -508.004195179 -508.0042334 -508.0042334 Force two-norm initial, final = 0.0930447 7.27644e-12 Force max component initial, final = 0.0728997 4.46671e-12 Final line search alpha, max atom move = 1 4.46671e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77535 | 0.77535 | 0.77535 | 0.0 | 89.15 Neigh | 0.0086856 | 0.0086856 | 0.0086856 | 0.0 | 1.00 Comm | 0.02028 | 0.02028 | 0.02028 | 0.0 | 2.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.06462 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103161 -508.01407 -508.01407 -60.483459 -20.8496 -66.302566 -94.298211 -508.01407 0 103200 -508.01411 -508.01411 -1.6334857 5.0368753 -0.26692925 -9.6704031 -508.01411 0 103300 -508.01411 -508.01411 0.1116626 -0.20600754 -0.22298937 0.7639847 -508.01411 0 103400 -508.01411 -508.01411 0.22440928 0.34463717 -0.019113524 0.34770419 -508.01411 0 103500 -508.01411 -508.01411 0.098334325 0.19200253 0.019958677 0.083041765 -508.01411 0 103600 -508.01411 -508.01411 -1.7344491e-05 0.00096867301 -0.00065647181 -0.00036423467 -508.01411 0 103700 -508.01411 -508.01411 -5.9914714e-08 5.5351574e-08 -1.1973903e-07 -1.1535669e-07 -508.01411 0 103800 -508.01411 -508.01411 2.3391339e-08 1.9565838e-08 3.544429e-08 1.516389e-08 -508.01411 0 103850 -508.01411 -508.01411 -1.8047513e-09 3.3408475e-09 -8.8892731e-10 -7.866174e-09 -508.01411 0 Loop time of 0.897211 on 1 procs for 689 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 = -508.014070826 -508.01411039 -508.01411039 Force two-norm initial, final = 0.0957296 7.11952e-12 Force max component initial, final = 0.0744349 6.20912e-12 Final line search alpha, max atom move = 1 6.20912e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77861 | 0.77861 | 0.77861 | 0.0 | 86.78 Neigh | 0.0098767 | 0.0098767 | 0.0098767 | 0.0 | 1.10 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 2.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.08786 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103850 -508.0245 -508.0245 -60.331132 -16.987941 -69.860843 -94.144612 -508.0245 0 103900 -508.02454 -508.02454 3.2084981 -0.31586502 8.7282904 1.2130688 -508.02454 0 104000 -508.02454 -508.02454 -1.0016235 0.19219603 -2.1424847 -1.0545817 -508.02454 0 104100 -508.02454 -508.02454 -0.49439071 -1.3152949 0.18054676 -0.34842401 -508.02454 0 104200 -508.02454 -508.02454 -0.016135864 -0.17627114 0.14763219 -0.01976864 -508.02454 0 104300 -508.02454 -508.02454 -0.00048267573 -0.00086321631 -0.0021741065 0.0015892956 -508.02454 0 104400 -508.02454 -508.02454 -1.7451701e-06 -4.5619496e-07 -2.2764489e-07 -4.5516706e-06 -508.02454 0 104485 -508.02454 -508.02454 5.4890916e-09 1.5198395e-09 6.51894e-09 8.4284953e-09 -508.02454 0 Loop time of 0.666238 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024503729 -508.024542912 -508.024542912 Force two-norm initial, final = 0.0967337 8.90939e-12 Force max component initial, final = 0.07431 6.65266e-12 Final line search alpha, max atom move = 1 6.65266e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58519 | 0.58519 | 0.58519 | 0.0 | 87.84 Neigh | 0.0052772 | 0.0052772 | 0.0052772 | 0.0 | 0.79 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 2.72 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Other | | 0.05695 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104485 -508.03545 -508.03545 -59.124266 -11.6782 -73.219841 -92.474756 -508.03545 0 104500 -508.03548 -508.03548 -3.4283626 1.5212843 4.4244438 -16.230816 -508.03548 0 104600 -508.03548 -508.03548 0.12236576 -2.7458942 1.5430751 1.5699164 -508.03548 0 104700 -508.03548 -508.03548 1.2457048 2.0584158 1.7263384 -0.047639759 -508.03548 0 104800 -508.03548 -508.03548 -0.021259949 0.64297995 -0.14879216 -0.55796763 -508.03548 0 104900 -508.03548 -508.03548 -0.00085777348 0.00060381134 -0.0019894198 -0.001187712 -508.03548 0 105000 -508.03548 -508.03548 -5.6129235e-05 2.4243374e-05 6.4161461e-06 -0.00019904722 -508.03548 0 105100 -508.03548 -508.03548 -1.7381898e-06 -3.6414442e-06 3.9498927e-07 -1.9681146e-06 -508.03548 0 105200 -508.03548 -508.03548 1.1266944e-07 8.8933426e-08 -1.9788712e-09 2.5105378e-07 -508.03548 0 105267 -508.03548 -508.03548 1.5575786e-09 1.2646577e-09 1.6837575e-09 1.7243205e-09 -508.03548 0 Loop time of 0.833363 on 1 procs for 782 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 = -508.035446217 -508.035484035 -508.035484035 Force two-norm initial, final = 0.096706 3.12969e-12 Force max component initial, final = 0.0729884 1.36095e-12 Final line search alpha, max atom move = 1 1.36095e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73469 | 0.73469 | 0.73469 | 0.0 | 88.16 Neigh | 0.0087972 | 0.0087972 | 0.0087972 | 0.0 | 1.06 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 2.60 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.06731 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105267 -508.04684 -508.04684 -56.686675 -4.7635571 -76.371489 -88.92498 -508.04684 0 105300 -508.04687 -508.04687 11.282674 19.969532 4.7745001 9.1039894 -508.04687 0 105400 -508.04688 -508.04688 0.85487874 0.66465204 0.70950202 1.1904821 -508.04688 0 105500 -508.04688 -508.04688 0.71346619 0.43395773 0.78270462 0.92373624 -508.04688 0 105600 -508.04688 -508.04688 0.082665777 0.080665114 0.025943793 0.14138842 -508.04688 0 105700 -508.04688 -508.04688 0.00032927735 0.0021115263 -0.0016562935 0.00053259922 -508.04688 0 105800 -508.04688 -508.04688 1.036513e-05 -7.2624807e-05 2.7335008e-05 7.6385191e-05 -508.04688 0 105900 -508.04688 -508.04688 1.0185907e-07 7.2275044e-08 1.6048513e-07 7.2817027e-08 -508.04688 0 106000 -508.04688 -508.04688 -1.2407522e-08 -2.7018268e-08 -1.1843274e-08 1.6389762e-09 -508.04688 0 106009 -508.04688 -508.04688 2.9892833e-09 -2.9336085e-09 5.8505238e-09 6.0509345e-09 -508.04688 0 Loop time of 0.927142 on 1 procs for 742 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 = -508.046840796 -508.046875971 -508.046875971 Force two-norm initial, final = 0.0955923 1.12972e-11 Force max component initial, final = 0.0701833 4.77559e-12 Final line search alpha, max atom move = 1 4.77559e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82021 | 0.82021 | 0.82021 | 0.0 | 88.47 Neigh | 0.0076864 | 0.0076864 | 0.0076864 | 0.0 | 0.83 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 2.26 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.07743 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106009 -508.05862 -508.05862 -52.821368 3.9261847 -79.307891 -83.082399 -508.05862 0 106100 -508.05865 -508.05865 -0.58548637 3.6780922 -1.3819413 -4.05261 -508.05865 0 106200 -508.05865 -508.05865 -0.1772704 -1.6530241 0.85068398 0.27052894 -508.05865 0 106300 -508.05865 -508.05865 -0.094399614 -0.12359997 0.17569238 -0.33529125 -508.05865 0 106400 -508.05865 -508.05865 -0.002099085 0.084838592 -0.066857849 -0.024277998 -508.05865 0 106500 -508.05865 -508.05865 -5.4047623e-05 -0.00027866546 7.6535634e-06 0.00010886903 -508.05865 0 106600 -508.05865 -508.05865 -2.6828525e-06 1.3818008e-06 -3.3355979e-06 -6.0947603e-06 -508.05865 0 106700 -508.05865 -508.05865 8.9857042e-09 6.0342806e-09 9.4200475e-09 1.1502784e-08 -508.05865 0 106742 -508.05865 -508.05865 -6.2708999e-09 -9.1068224e-09 -5.7960349e-09 -3.9098425e-09 -508.05865 0 Loop time of 1.13726 on 1 procs for 733 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 = -508.058615188 -508.058646178 -508.058646178 Force two-norm initial, final = 0.0934379 1.30668e-11 Force max component initial, final = 0.0655692 7.18681e-12 Final line search alpha, max atom move = 1 7.18681e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95805 | 0.95805 | 0.95805 | 0.0 | 84.24 Neigh | 0.0057778 | 0.0057778 | 0.0057778 | 0.0 | 0.51 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 1.98 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.07 Other | | 0.15 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 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 : 106742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106742 -508.07068 -508.07068 -48.093743 13.527321 -82.021027 -75.787523 -508.07068 0 106800 -508.07071 -508.07071 -2.1405345 -2.7058484 0.57416965 -4.2899246 -508.07071 0 106900 -508.07071 -508.07071 0.010283948 0.045562506 0.046559646 -0.061270309 -508.07071 0 107000 -508.07071 -508.07071 -0.010272036 -0.013354508 -0.018860235 0.0013986332 -508.07071 0 107100 -508.07071 -508.07071 -3.2375104e-06 0.00058092874 -0.00059771093 7.06966e-06 -508.07071 0 107200 -508.07071 -508.07071 1.4969592e-08 7.6832346e-08 -1.6384869e-07 1.3192512e-07 -508.07071 0 107300 -508.07071 -508.07071 1.5691907e-08 2.7336781e-08 1.7580193e-08 2.1587459e-09 -508.07071 0 107327 -508.07071 -508.07071 3.6894087e-10 2.1520206e-09 -1.1792659e-09 1.3406791e-10 -508.07071 0 Loop time of 1.31947 on 1 procs for 585 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.070684904 -508.070711095 -508.070711095 Force two-norm initial, final = 0.0911685 2.50523e-12 Force max component initial, final = 0.0647289 1.69823e-12 Final line search alpha, max atom move = 1 1.69823e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 89.11 Neigh | 0.0066595 | 0.0066595 | 0.0066595 | 0.0 | 0.50 Comm | 0.031598 | 0.031598 | 0.031598 | 0.0 | 2.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.1047 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107327 -508.08296 -508.08296 -42.981231 23.331777 -84.50665 -67.76882 -508.08296 0 107400 -508.08298 -508.08298 1.1398348 4.3436404 -2.2841082 1.3599722 -508.08298 0 107500 -508.08298 -508.08298 -0.21198261 -0.89085796 0.72856868 -0.47365855 -508.08298 0 107600 -508.08298 -508.08298 -0.008212654 -0.214193 -0.45417675 0.64373179 -508.08298 0 107700 -508.08298 -508.08298 0.24335517 0.18349342 0.04848112 0.49809097 -508.08298 0 107800 -508.08298 -508.08298 0.00015410838 -0.00049579987 0.00065319635 0.00030492868 -508.08298 0 107900 -508.08298 -508.08298 3.9452513e-07 4.5769879e-07 4.4344843e-07 2.8242817e-07 -508.08298 0 108000 -508.08298 -508.08298 5.9996214e-09 -1.533476e-08 3.8141616e-08 -4.8079916e-09 -508.08298 0 108100 -508.08298 -508.08298 2.9165276e-09 7.7975221e-09 -1.9493676e-09 2.9014283e-09 -508.08298 0 108123 -508.08298 -508.08298 1.8197154e-09 2.7819668e-09 4.1960131e-10 2.2575779e-09 -508.08298 0 Loop time of 1.16273 on 1 procs for 796 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082960797 -508.08298231 -508.08298231 Force two-norm initial, final = 0.0894538 3.1904e-12 Force max component initial, final = 0.066688 2.19526e-12 Final line search alpha, max atom move = 1 2.19526e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 87.21 Neigh | 0.0041366 | 0.0041366 | 0.0041366 | 0.0 | 0.36 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 1.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1209 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108123 -508.09535 -508.09535 -37.834196 32.835092 -86.763797 -59.573882 -508.09535 0 108200 -508.09537 -508.09537 -1.1688706 0.74805685 -6.6329236 2.3782549 -508.09537 0 108300 -508.09537 -508.09537 0.10785948 0.010785106 -0.068869942 0.38166329 -508.09537 0 108400 -508.09537 -508.09537 0.0095340632 0.03387121 0.063874057 -0.069143077 -508.09537 0 108500 -508.09537 -508.09537 0.00014308956 0.00033210564 0.00035553525 -0.0002583722 -508.09537 0 108600 -508.09537 -508.09537 5.849945e-08 -4.3365896e-07 6.173453e-07 -8.1879895e-09 -508.09537 0 108675 -508.09537 -508.09537 3.8103067e-09 4.9822471e-09 3.2222644e-09 3.2264084e-09 -508.09537 0 Loop time of 1.01917 on 1 procs for 552 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 = -508.095353746 -508.095371131 -508.095371131 Force two-norm initial, final = 0.0886302 8.42277e-12 Force max component initial, final = 0.068467 3.93139e-12 Final line search alpha, max atom move = 1 3.93139e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90878 | 0.90878 | 0.90878 | 0.0 | 89.17 Neigh | 0.0049441 | 0.0049441 | 0.0049441 | 0.0 | 0.49 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 1.62 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.08825 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108675 -508.10778 -508.10778 -32.894103 41.702877 -88.793001 -51.592185 -508.10778 0 108700 -508.10779 -508.10779 6.1177608 5.3336144 2.267522 10.752146 -508.10779 0 108800 -508.10779 -508.10779 -1.086777 -3.724926 -0.94528596 1.409881 -508.10779 0 108900 -508.10779 -508.10779 -0.14035054 -0.55540751 -0.026233965 0.16058985 -508.10779 0 109000 -508.10779 -508.10779 0.1056974 0.032348754 0.20074473 0.083998731 -508.10779 0 109100 -508.10779 -508.10779 0.014551568 0.043781788 0.054246978 -0.054374062 -508.10779 0 109200 -508.10779 -508.10779 0.00014602514 0.00019121895 0.00016473116 8.2125314e-05 -508.10779 0 109300 -508.10779 -508.10779 1.1134246e-07 3.097107e-08 -8.9955935e-09 3.1205189e-07 -508.10779 0 109400 -508.10779 -508.10779 -7.5753388e-09 -1.6408648e-09 -1.2792361e-08 -8.2927909e-09 -508.10779 0 109404 -508.10779 -508.10779 1.8844419e-09 4.7377475e-09 -3.1566854e-10 1.2312466e-09 -508.10779 0 Loop time of 0.994005 on 1 procs for 729 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 = -508.107777681 -508.107791667 -508.107791667 Force two-norm initial, final = 0.0887457 5.52735e-12 Force max component initial, final = 0.0700663 3.73835e-12 Final line search alpha, max atom move = 1 3.73835e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88284 | 0.88284 | 0.88284 | 0.0 | 88.82 Neigh | 0.0043173 | 0.0043173 | 0.0043173 | 0.0 | 0.43 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 4.05 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.07 Other | | 0.06573 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109404 -508.12015 -508.12015 -28.315742 49.734214 -90.595731 -44.08571 -508.12015 0 109500 -508.12016 -508.12016 0.0054252626 -0.18287644 -0.030843884 0.22999611 -508.12016 0 109600 -508.12016 -508.12016 -0.13331939 -0.06592815 0.10602672 -0.44005674 -508.12016 0 109700 -508.12016 -508.12016 0.15693354 0.211967 0.15643917 0.10239444 -508.12016 0 109800 -508.12016 -508.12016 0.19065522 0.093803773 0.34612877 0.13203312 -508.12016 0 109823 -508.12016 -508.12016 0.0050987384 -0.030916286 0.012743528 0.033468973 -508.12016 0 Loop time of 0.7493 on 1 procs for 419 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 = -508.120151413 -508.120162747 -508.120162747 Force two-norm initial, final = 0.0896529 3.7809e-05 Force max component initial, final = 0.0714872 2.64095e-05 Final line search alpha, max atom move = 1 2.64095e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65825 | 0.65825 | 0.65825 | 0.0 | 87.85 Neigh | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.27 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 1.65 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.06 Other | | 0.07617 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109823 -508.1324 -508.1324 -24.181668 56.797027 -92.160044 -37.181988 -508.1324 0 109900 -508.13241 -508.13241 -0.043083559 -0.016668591 -0.13036281 0.017780723 -508.13241 0 110000 -508.13241 -508.13241 0.0012870394 0.0066984803 -0.0043629719 0.0015256098 -508.13241 0 110100 -508.13241 -508.13241 -3.4875272e-05 0.00058274257 0.00065082486 -0.0013381933 -508.13241 0 110200 -508.13241 -508.13241 2.3505625e-06 2.8803658e-06 2.9626722e-06 1.2086494e-06 -508.13241 0 110300 -508.13241 -508.13241 2.493797e-07 2.1183165e-07 2.0544108e-07 3.3086636e-07 -508.13241 0 110400 -508.13241 -508.13241 -9.2039971e-08 -5.9945547e-08 -9.7583917e-09 -2.0641597e-07 -508.13241 0 110458 -508.13241 -508.13241 -5.9158967e-09 -4.5285708e-09 -6.0984452e-09 -7.1206741e-09 -508.13241 0 Loop time of 0.953028 on 1 procs for 635 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 = -508.132399639 -508.13240899 -508.13240899 Force two-norm initial, final = 0.0910808 8.8124e-12 Force max component initial, final = 0.07272 5.61863e-12 Final line search alpha, max atom move = 1 5.61863e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87033 | 0.87033 | 0.87033 | 0.0 | 91.32 Neigh | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.09 Comm | 0.018951 | 0.018951 | 0.018951 | 0.0 | 1.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.06212 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 110458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110458 -508.14445 -508.14445 -20.547477 62.955104 -93.526094 -31.07144 -508.14445 0 110500 -508.14446 -508.14446 -0.11067877 -1.7190624 -0.17879776 1.5658238 -508.14446 0 110600 -508.14446 -508.14446 0.0033332592 -0.51013878 0.46790325 0.0522353 -508.14446 0 110700 -508.14446 -508.14446 0.0054032948 0.015226315 0.25585935 -0.25487578 -508.14446 0 110800 -508.14446 -508.14446 -0.039461275 -0.007981686 -0.10365908 -0.0067430599 -508.14446 0 110900 -508.14446 -508.14446 -0.00066028393 -0.00079649187 -0.00067648728 -0.00050787265 -508.14446 0 111000 -508.14446 -508.14446 -9.06589e-07 -6.025453e-07 -7.6115645e-07 -1.3560653e-06 -508.14446 0 111100 -508.14446 -508.14446 4.849307e-10 1.0911971e-09 -3.6181607e-09 3.9817557e-09 -508.14446 0 111178 -508.14446 -508.14446 -1.0938067e-09 1.35014e-09 -4.7582273e-09 1.2666721e-10 -508.14446 0 Loop time of 1.3163 on 1 procs for 720 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.144453377 -508.144461305 -508.144461305 Force two-norm initial, final = 0.0928618 4.7513e-12 Force max component initial, final = 0.0737967 3.75458e-12 Final line search alpha, max atom move = 1 3.75458e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020132 | 0.020132 | 0.020132 | 0.0 | 1.53 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.1097 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111178 -508.15625 -508.15625 -17.404083 68.137367 -94.658135 -25.69148 -508.15625 0 111200 -508.15626 -508.15626 -0.17177159 -0.62792706 1.9074433 -1.794831 -508.15626 0 111300 -508.15626 -508.15626 -0.16865173 -0.80104355 -0.40843628 0.70352463 -508.15626 0 111400 -508.15626 -508.15626 -0.038041126 -0.16437226 0.026442389 0.023806494 -508.15626 0 111500 -508.15626 -508.15626 -0.18635087 -0.25536335 -0.060957554 -0.2427317 -508.15626 0 111600 -508.15626 -508.15626 -0.0050247689 -0.0048634997 -0.0051049922 -0.0051058148 -508.15626 0 111700 -508.15626 -508.15626 1.3496867e-06 1.1863191e-06 2.7177534e-06 1.4498758e-07 -508.15626 0 111800 -508.15626 -508.15626 1.3517869e-07 8.5252121e-08 1.959596e-07 1.2432436e-07 -508.15626 0 111900 -508.15626 -508.15626 -7.4089235e-11 8.7200548e-10 -4.2187405e-10 -6.7239913e-10 -508.15626 0 111921 -508.15626 -508.15626 2.1840811e-09 5.0853789e-09 5.6554063e-09 -4.1885419e-09 -508.15626 0 Loop time of 0.971689 on 1 procs for 743 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 = -508.156250064 -508.156257004 -508.156257004 Force two-norm initial, final = 0.0946925 7.12874e-12 Force max component initial, final = 0.0746888 4.46247e-12 Final line search alpha, max atom move = 1 4.46247e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85808 | 0.85808 | 0.85808 | 0.0 | 88.31 Neigh | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.14 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 3.68 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Other | | 0.07555 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 111921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111921 -508.16773 -508.16773 -14.738023 72.430807 -95.571049 -21.073827 -508.16773 0 112000 -508.16774 -508.16774 -0.48139093 0.94560988 -0.82696475 -1.5628179 -508.16774 0 112100 -508.16774 -508.16774 -0.44596795 -0.047423299 -0.42612674 -0.86435381 -508.16774 0 112200 -508.16774 -508.16774 -0.11941055 0.23530283 -0.35801034 -0.23552412 -508.16774 0 112300 -508.16774 -508.16774 0.00019896402 -0.0062153327 -0.0039065009 0.010718726 -508.16774 0 112400 -508.16774 -508.16774 3.2973526e-05 -7.1403405e-05 0.00014174889 2.857509e-05 -508.16774 0 112500 -508.16774 -508.16774 2.6738865e-08 5.2365827e-08 3.3861772e-08 -6.0110051e-09 -508.16774 0 112600 -508.16774 -508.16774 9.1938857e-09 1.9135891e-08 1.8520214e-08 -1.0074448e-08 -508.16774 0 112620 -508.16774 -508.16774 -9.0047553e-10 7.8205641e-09 4.4592922e-10 -1.096792e-08 -508.16774 0 Loop time of 0.933866 on 1 procs for 699 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 = -508.1677334 -508.167739676 -508.167739676 Force two-norm initial, final = 0.096437 1.19107e-11 Force max component initial, final = 0.0754082 8.65396e-12 Final line search alpha, max atom move = 1 8.65396e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82632 | 0.82632 | 0.82632 | 0.0 | 88.48 Neigh | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.33 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.08 Other | | 0.08398 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 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 : 112620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112620 -508.17885 -508.17885 -12.513627 75.913875 -96.266554 -17.188202 -508.17885 0 112700 -508.17886 -508.17886 -0.78178959 -0.64824579 0.20898962 -1.9061126 -508.17886 0 112800 -508.17886 -508.17886 -0.14074603 -0.049635972 -0.25444815 -0.11815397 -508.17886 0 112900 -508.17886 -508.17886 -0.31395777 -0.62552201 -0.31020946 -0.0061418594 -508.17886 0 113000 -508.17886 -508.17886 -0.0043470295 -0.0015849815 -0.0095284141 -0.001927693 -508.17886 0 113100 -508.17886 -508.17886 -3.6121324e-05 -3.3216607e-05 -3.4897349e-05 -4.0250016e-05 -508.17886 0 113200 -508.17886 -508.17886 -1.6300724e-07 6.058109e-07 -1.3301878e-06 2.3535516e-07 -508.17886 0 113232 -508.17886 -508.17886 -1.0189155e-07 -3.075182e-08 -2.3180385e-07 -4.3118983e-08 -508.17886 0 Loop time of 0.815688 on 1 procs for 612 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 = -508.178853063 -508.178858906 -508.178858906 Force two-norm initial, final = 0.0979842 2.03842e-10 Force max component initial, final = 0.0759562 1.82905e-10 Final line search alpha, max atom move = 1 1.82905e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70076 | 0.70076 | 0.70076 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 3.84 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.08287 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113232 -508.18956 -508.18956 -10.684485 78.678079 -96.746153 -13.98538 -508.18956 0 113300 -508.18957 -508.18957 -0.43701608 -0.5793548 -0.58889328 -0.14280017 -508.18957 0 113400 -508.18957 -508.18957 0.012165747 0.055939059 -0.057486012 0.038044195 -508.18957 0 113500 -508.18957 -508.18957 0.0075047794 0.0083434153 0.0071767791 0.0069941436 -508.18957 0 113600 -508.18957 -508.18957 -0.0037772029 -0.0060488646 -0.0017191335 -0.0035636106 -508.18957 0 113700 -508.18957 -508.18957 9.2827198e-08 4.0370707e-07 1.6258721e-07 -2.8781269e-07 -508.18957 0 113800 -508.18957 -508.18957 -9.7393785e-09 -1.039925e-09 -4.2883637e-08 1.4705427e-08 -508.18957 0 113824 -508.18957 -508.18957 -4.4937447e-09 -3.8196726e-09 1.5045335e-09 -1.1166095e-08 -508.18957 0 Loop time of 0.798532 on 1 procs for 592 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 = -508.189564338 -508.189569902 -508.189569902 Force two-norm initial, final = 0.0992695 1.23736e-11 Force max component initial, final = 0.076334 8.81016e-12 Final line search alpha, max atom move = 1 8.81016e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70511 | 0.70511 | 0.70511 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.34 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.07391 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113824 -508.19983 -508.19983 -9.2007052 80.819654 -97.018505 -11.403265 -508.19983 0 113900 -508.19983 -508.19983 0.045914889 -0.21548656 0.39830999 -0.045078758 -508.19983 0 114000 -508.19983 -508.19983 -0.00054806597 0.0036034434 -0.0045191043 -0.00072853699 -508.19983 0 114100 -508.19983 -508.19983 -0.001937234 -0.0024572163 -0.0039074637 0.00055297809 -508.19983 0 114200 -508.19983 -508.19983 -7.9744945e-08 -2.6394693e-05 3.6187614e-05 -1.0032156e-05 -508.19983 0 114300 -508.19983 -508.19983 1.0811483e-07 1.0975597e-07 1.4006964e-08 2.0058157e-07 -508.19983 0 114400 -508.19983 -508.19983 5.2083367e-10 2.0439421e-09 3.510826e-09 -3.9922671e-09 -508.19983 0 114426 -508.19983 -508.19983 -4.3842867e-09 -4.0352417e-09 -5.0859687e-09 -4.0316496e-09 -508.19983 0 Loop time of 0.874188 on 1 procs for 602 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 = -508.199827691 -508.199833074 -508.199833074 Force two-norm initial, final = 0.100267 7.14474e-12 Force max component initial, final = 0.0765483 4.01303e-12 Final line search alpha, max atom move = 1 4.01303e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74492 | 0.74492 | 0.74492 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 3.87 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.07 Other | | 0.09465 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114426 -508.20961 -508.20961 -8.0194839 82.430322 -97.113652 -9.3751217 -508.20961 0 114500 -508.20961 -508.20961 0.46330384 0.77026985 0.034246512 0.58539515 -508.20961 0 114600 -508.20961 -508.20961 -0.0084415607 -0.016116354 0.011134183 -0.020342511 -508.20961 0 114700 -508.20961 -508.20961 -0.00018449808 -0.00081793092 -0.0013414256 0.0016058623 -508.20961 0 114800 -508.20961 -508.20961 0.00013466941 0.00013348815 0.00014155894 0.00012896114 -508.20961 0 114900 -508.20961 -508.20961 2.6565428e-08 4.0897924e-07 -9.0399047e-07 5.7470751e-07 -508.20961 0 114960 -508.20961 -508.20961 1.4572983e-08 1.2278483e-08 1.866938e-08 1.2771085e-08 -508.20961 0 Loop time of 0.6642 on 1 procs for 534 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 = -508.209608299 -508.209613561 -508.209613561 Force two-norm initial, final = 0.100988 2.37635e-11 Force max component initial, final = 0.0766229 1.47308e-11 Final line search alpha, max atom move = 1 1.47308e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57851 | 0.57851 | 0.57851 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 2.40 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.08 Other | | 0.06911 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22342 ave 22342 max 22342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22342 Ave neighs/atom = 192.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114960 -508.21888 -508.21888 -7.0920988 83.603209 -97.048067 -7.8314387 -508.21888 0 115000 -508.21888 -508.21888 -0.61444299 -2.0218835 -0.12457973 0.30313429 -508.21888 0 115100 -508.21888 -508.21888 -0.047892508 -0.034614785 -0.10995779 0.00089505435 -508.21888 0 115200 -508.21888 -508.21888 -0.1875517 -0.31480038 -0.12551976 -0.12233496 -508.21888 0 115300 -508.21888 -508.21888 -0.023759276 -0.030463937 -0.016276235 -0.024537656 -508.21888 0 115400 -508.21888 -508.21888 7.3757996e-07 2.0322292e-06 1.8061769e-06 -1.6256662e-06 -508.21888 0 115500 -508.21888 -508.21888 -2.5373656e-08 -4.4314574e-08 6.8268899e-08 -1.0007529e-07 -508.21888 0 115600 -508.21888 -508.21888 -1.5953582e-08 -2.3485922e-08 7.832021e-09 -3.2206844e-08 -508.21888 0 115700 -508.21888 -508.21888 -7.3796107e-09 -1.1404569e-09 -8.7871284e-09 -1.2211247e-08 -508.21888 0 115747 -508.21888 -508.21888 -3.3192636e-09 2.7928552e-09 -4.7284242e-09 -8.0222216e-09 -508.21888 0 Loop time of 1.01845 on 1 procs for 787 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 = -508.218875578 -508.218880748 -508.218880748 Force two-norm initial, final = 0.101452 1.00567e-11 Force max component initial, final = 0.0765707 6.3295e-12 Final line search alpha, max atom move = 1 6.3295e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89183 | 0.89183 | 0.89183 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 2.36 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.1016 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115747 -508.2276 -508.2276 -6.3717526 84.426872 -96.837811 -6.704318 -508.2276 0 115800 -508.22761 -508.22761 0.0429999 -0.13424535 0.17760272 0.085642327 -508.22761 0 115900 -508.22761 -508.22761 0.014792818 0.0020367632 0.019138294 0.023203397 -508.22761 0 116000 -508.22761 -508.22761 0.00047052258 0.00031249776 0.00057850942 0.00052056056 -508.22761 0 116100 -508.22761 -508.22761 3.4344081e-07 -1.1960334e-06 -7.5852595e-06 9.8116154e-06 -508.22761 0 116200 -508.22761 -508.22761 -4.8536578e-08 -1.3265541e-07 -1.9197196e-07 1.7901763e-07 -508.22761 0 116267 -508.22761 -508.22761 7.6630183e-09 2.8100568e-08 -7.3513762e-10 -4.3763756e-09 -508.22761 0 Loop time of 0.716982 on 1 procs for 520 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 = -508.227602731 -508.22760782 -508.22760782 Force two-norm initial, final = 0.101691 2.26115e-11 Force max component initial, final = 0.0764044 2.21701e-11 Final line search alpha, max atom move = 1 2.21701e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6456 | 0.6456 | 0.6456 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 2.27 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.08 Other | | 0.0544 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116267 -508.23577 -508.23577 -5.8163197 84.981108 -96.510757 -5.9193101 -508.23577 0 116300 -508.23577 -508.23577 0.52072592 0.49486399 0.15571181 0.91160197 -508.23577 0 116400 -508.23577 -508.23577 0.0015485409 0.0041479158 -0.0023294474 0.0028271541 -508.23577 0 116500 -508.23577 -508.23577 4.2103917e-05 0.0001307837 -0.00020916656 0.00020469461 -508.23577 0 116600 -508.23577 -508.23577 7.2914937e-09 1.4497952e-08 1.1389511e-07 -1.0651858e-07 -508.23577 0 116700 -508.23577 -508.23577 3.9170298e-08 3.6448683e-08 6.0599551e-08 2.0462659e-08 -508.23577 0 116726 -508.23577 -508.23577 1.9246883e-08 1.3165775e-08 1.7290274e-08 2.7284601e-08 -508.23577 0 Loop time of 0.965403 on 1 procs for 459 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.235766298 -508.235771304 -508.235771304 Force two-norm initial, final = 0.101745 2.77141e-11 Force max component initial, final = 0.0761461 2.15272e-11 Final line search alpha, max atom move = 1 2.15272e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80004 | 0.80004 | 0.80004 | 0.0 | 82.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053143 | 0.053143 | 0.053143 | 0.0 | 5.50 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.05 Other | | 0.1117 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116726 -508.24335 -508.24335 -5.385139 85.338566 -96.092403 -5.4015802 -508.24335 0 116800 -508.24335 -508.24335 0.043528293 0.12371389 -0.027698524 0.03456951 -508.24335 0 116900 -508.24335 -508.24335 0.12131975 0.23503906 -0.04030013 0.16922031 -508.24335 0 117000 -508.24335 -508.24335 -0.0035893564 0.00099030672 -0.0096757955 -0.0020825805 -508.24335 0 117100 -508.24335 -508.24335 -9.6883911e-05 -9.174917e-05 -4.6878017e-05 -0.00015202455 -508.24335 0 117200 -508.24335 -508.24335 -3.9673476e-08 1.9763491e-07 -1.789467e-07 -1.3770863e-07 -508.24335 0 117218 -508.24335 -508.24335 -1.980231e-09 -1.4333167e-08 4.7682029e-09 3.6242707e-09 -508.24335 0 Loop time of 0.652496 on 1 procs for 492 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 = -508.243345684 -508.243350601 -508.243350601 Force two-norm initial, final = 0.101658 1.84973e-11 Force max component initial, final = 0.0758157 1.13081e-11 Final line search alpha, max atom move = 1 1.13081e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5565 | 0.5565 | 0.5565 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 4.77 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.06426 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117218 -508.25032 -508.25032 -5.0346103 85.567303 -95.593211 -5.0779228 -508.25032 0 117300 -508.25033 -508.25033 0.13601956 0.090336992 0.16068264 0.15703904 -508.25033 0 117327 -508.25033 -508.25033 0.083717021 0.25282681 0.15905341 -0.16072915 -508.25033 0 Loop time of 0.125389 on 1 procs for 109 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 = -508.250322736 -508.250327549 -508.250327549 Force two-norm initial, final = 0.101465 0.000271189 Force max component initial, final = 0.0754216 0.000199467 Final line search alpha, max atom move = 1 0.000199467 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11072 | 0.11072 | 0.11072 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033388 | 0.0033388 | 0.0033388 | 0.0 | 2.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.09 Other | | 0.0112 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117327 -508.25668 -508.25668 -4.6449507 85.974012 -94.864041 -5.044824 -508.25668 0 117400 -508.25669 -508.25669 -0.023312097 -0.055673773 0.13039723 -0.14465975 -508.25669 0 117500 -508.25669 -508.25669 -0.0006347494 0.071791536 -0.087352451 0.013656667 -508.25669 0 117600 -508.25669 -508.25669 0.0007262391 0.016906005 0.02080879 -0.035536078 -508.25669 0 117700 -508.25669 -508.25669 7.4099032e-05 0.00028387332 0.00023487531 -0.00029645154 -508.25669 0 117800 -508.25669 -508.25669 8.2174992e-09 1.0250775e-06 -9.1743665e-07 -8.2988306e-08 -508.25669 0 117874 -508.25669 -508.25669 2.2389595e-09 -1.2108294e-09 6.5917843e-09 1.3359236e-09 -508.25669 0 Loop time of 0.612525 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.256681336 -508.256686037 -508.256686037 Force two-norm initial, final = 0.101241 1.03803e-11 Force max component initial, final = 0.074846 5.20103e-12 Final line search alpha, max atom move = 1 5.20103e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.68 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05425 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117874 -508.26241 -508.26241 -4.4600537 85.809103 -94.393762 -4.795502 -508.26241 0 117900 -508.26241 -508.26241 0.0084114646 -0.0070090838 0.054021994 -0.021778517 -508.26241 0 118000 -508.26241 -508.26241 -0.00075303045 0.0026306814 -0.0015645255 -0.0033252472 -508.26241 0 118100 -508.26241 -508.26241 -5.2612552e-06 -4.5196976e-06 -9.0578909e-06 -2.206177e-06 -508.26241 0 118200 -508.26241 -508.26241 -9.2625282e-09 -5.4905459e-08 7.1352444e-09 1.998263e-08 -508.26241 0 118300 -508.26241 -508.26241 -1.6695764e-08 -7.3159823e-08 4.4809803e-08 -2.1737271e-08 -508.26241 0 118400 -508.26241 -508.26241 -1.2489212e-09 6.8069785e-10 -8.1774639e-09 3.7500025e-09 -508.26241 0 118465 -508.26241 -508.26241 -4.2042211e-10 -2.7326071e-09 7.8604273e-10 6.8529801e-10 -508.26241 0 Loop time of 0.782126 on 1 procs for 591 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 = -508.262407118 -508.262411679 -508.262411679 Force two-norm initial, final = 0.10086 2.69567e-12 Force max component initial, final = 0.0744747 2.15587e-12 Final line search alpha, max atom move = 1 2.15587e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68496 | 0.68496 | 0.68496 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 2.37 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.08 Other | | 0.0779 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22350 ave 22350 max 22350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22350 Ave neighs/atom = 192.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118465 -508.26749 -508.26749 -4.216747 85.854867 -93.724611 -4.780497 -508.26749 0 118500 -508.26749 -508.26749 -0.014239913 -0.0082864189 0.004998286 -0.039431607 -508.26749 0 118600 -508.26749 -508.26749 -0.023164027 -0.028007247 -0.018265696 -0.02321914 -508.26749 0 118700 -508.26749 -508.26749 -4.1293677e-05 -4.0272618e-05 -5.4000789e-05 -2.9607624e-05 -508.26749 0 118800 -508.26749 -508.26749 -7.8830038e-06 3.3668225e-07 -2.3064451e-05 -9.2124226e-07 -508.26749 0 118900 -508.26749 -508.26749 -5.838344e-08 -2.5869474e-08 -6.3209315e-08 -8.607153e-08 -508.26749 0 119000 -508.26749 -508.26749 -9.1521255e-09 -6.0208646e-09 -1.8899352e-08 -2.5361598e-09 -508.26749 0 119100 -508.26749 -508.26749 1.6735725e-09 4.6218467e-10 1.6342819e-09 2.9242509e-09 -508.26749 0 119153 -508.26749 -508.26749 -1.451173e-09 -3.3431503e-09 6.5915861e-10 -1.6695275e-09 -508.26749 0 Loop time of 0.890327 on 1 procs for 688 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 = -508.267487184 -508.267491593 -508.267491593 Force two-norm initial, final = 0.100481 3.21775e-12 Force max component initial, final = 0.0739465 2.63754e-12 Final line search alpha, max atom move = 1 2.63754e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75382 | 0.75382 | 0.75382 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 2.42 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.1141 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119153 -508.27191 -508.27191 -3.9724269 85.899286 -93.029087 -4.7874792 -508.27191 0 119200 -508.27191 -508.27191 -0.00094441774 -0.012610507 -0.027001316 0.03677857 -508.27191 0 119300 -508.27191 -508.27191 -0.0068905102 -0.012076462 0.00065349308 -0.0092485612 -508.27191 0 119378 -508.27191 -508.27191 7.2684761e-05 -2.5950197e-05 -6.7879859e-05 0.00031188434 -508.27191 0 Loop time of 0.365753 on 1 procs for 225 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 = -508.271909867 -508.27191411 -508.27191411 Force two-norm initial, final = 0.100085 2.53903e-07 Force max component initial, final = 0.0733976 2.46068e-07 Final line search alpha, max atom move = 1 2.46068e-07 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31898 | 0.31898 | 0.31898 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007092 | 0.007092 | 0.007092 | 0.0 | 1.94 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.07 Other | | 0.03938 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119378 -508.27566 -508.27566 -3.6609272 86.000393 -92.307065 -4.6761105 -508.27566 0 119400 -508.27567 -508.27567 0.10771558 0.31350328 0.037379579 -0.027736108 -508.27567 0 119500 -508.27567 -508.27567 0.027620086 0.021429304 0.045584938 0.015846017 -508.27567 0 119600 -508.27567 -508.27567 0.0072014032 0.0099828004 -0.0043253368 0.015946746 -508.27567 0 119700 -508.27567 -508.27567 0.0013454811 -0.0003498391 0.0047448284 -0.00035854611 -508.27567 0 119800 -508.27567 -508.27567 1.6803913e-05 2.5850089e-05 1.2101219e-05 1.2460431e-05 -508.27567 0 119900 -508.27567 -508.27567 -2.0239642e-08 3.1954659e-10 -4.8153302e-08 -1.2885171e-08 -508.27567 0 120000 -508.27567 -508.27567 -8.465139e-10 -9.925543e-10 -1.1015887e-09 -4.4539867e-10 -508.27567 0 120006 -508.27567 -508.27567 -9.6084202e-10 -2.9209148e-09 -1.3962021e-09 1.4345909e-09 -508.27567 0 Loop time of 0.983169 on 1 procs for 628 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.275664388 -508.275668458 -508.275668458 Force two-norm initial, final = 0.0997006 3.96806e-12 Force max component initial, final = 0.0728277 2.30441e-12 Final line search alpha, max atom move = 1 2.30441e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87585 | 0.87585 | 0.87585 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 1.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.07 Other | | 0.08803 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120006 -508.27874 -508.27874 -3.208482 86.213339 -91.554837 -4.2839485 -508.27874 0 120100 -508.27874 -508.27874 0.0033594617 0.010842211 0.008937094 -0.0097009194 -508.27874 0 120200 -508.27874 -508.27874 0.00052335446 0.00093905484 0.00026100713 0.00037000141 -508.27874 0 120300 -508.27874 -508.27874 9.0654625e-07 1.5177768e-06 6.4879543e-06 -5.2860924e-06 -508.27874 0 120400 -508.27874 -508.27874 -2.6254782e-07 -7.3370705e-08 -1.1759166e-07 -5.9668109e-07 -508.27874 0 120500 -508.27874 -508.27874 2.9662329e-08 1.9863184e-08 7.8335443e-08 -9.2116405e-09 -508.27874 0 120538 -508.27874 -508.27874 4.0792613e-11 4.9770293e-09 -9.1771682e-11 -4.7628798e-09 -508.27874 0 Loop time of 0.97888 on 1 procs for 532 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.278740431 -508.278744323 -508.278744323 Force two-norm initial, final = 0.0993528 1.15675e-11 Force max component initial, final = 0.0722341 3.92654e-12 Final line search alpha, max atom move = 1 3.92654e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83321 | 0.83321 | 0.83321 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 1.79 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.1275 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22326 ave 22326 max 22326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22326 Ave neighs/atom = 192.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120538 -508.28113 -508.28113 -2.6045017 86.54664 -90.7801 -3.580045 -508.28113 0 120600 -508.28113 -508.28113 0.096364275 0.34033632 0.038878051 -0.09012155 -508.28113 0 120700 -508.28113 -508.28113 0.0009718382 0.00050976692 0.0013079065 0.0010978411 -508.28113 0 120800 -508.28113 -508.28113 -1.4538775e-07 -2.6776825e-07 -2.2889476e-07 6.0499758e-08 -508.28113 0 120900 -508.28113 -508.28113 -3.577558e-09 -4.8029039e-09 1.6702706e-09 -7.6000409e-09 -508.28113 0 120982 -508.28113 -508.28113 4.5474879e-11 1.1420793e-09 -5.3325274e-09 4.3268728e-09 -508.28113 0 Loop time of 0.91838 on 1 procs for 444 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281127876 -508.281131597 -508.281131597 Force two-norm initial, final = 0.0990544 6.31652e-12 Force max component initial, final = 0.0716226 4.20738e-12 Final line search alpha, max atom move = 1 4.20738e-12 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78754 | 0.78754 | 0.78754 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 2.95 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.1032 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22334 ave 22334 max 22334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22334 Ave neighs/atom = 192.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120982 -508.28282 -508.28282 -1.8594808 86.983328 -89.991491 -2.5702791 -508.28282 0 121000 -508.28282 -508.28282 0.016223111 0.075902415 -0.052316353 0.025083272 -508.28282 0 121100 -508.28282 -508.28282 0.0018315353 -0.013133089 0.020480193 -0.0018524976 -508.28282 0 121200 -508.28282 -508.28282 5.8241079e-05 6.0845027e-05 9.9732877e-05 1.4145334e-05 -508.28282 0 121300 -508.28282 -508.28282 3.2732424e-07 2.2373026e-07 4.2707959e-07 3.3116289e-07 -508.28282 0 121331 -508.28282 -508.28282 -2.2219198e-08 9.0430485e-08 -2.206955e-08 -1.3501853e-07 -508.28282 0 Loop time of 0.774854 on 1 procs for 349 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 = -508.282816704 -508.282820272 -508.282820272 Force two-norm initial, final = 0.0988085 1.2999e-10 Force max component initial, final = 0.0710003 1.06525e-10 Final line search alpha, max atom move = 1 1.06525e-10 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70227 | 0.70227 | 0.70227 | 0.0 | 90.63 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Comm | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.32 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.04 Other | | 0.06107 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 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 : 121331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121331 -508.2838 -508.2838 -1.0088141 87.46995 -89.197503 -1.2988893 -508.2838 0 121400 -508.2838 -508.2838 -0.01254665 -0.017976299 -0.0076417171 -0.012021934 -508.2838 0 121500 -508.2838 -508.2838 -0.00021499061 -0.001377217 0.00083254925 -0.00010030409 -508.2838 0 121600 -508.2838 -508.2838 -0.00063763152 -0.00079923561 -0.00071246588 -0.00040119309 -508.2838 0 121700 -508.2838 -508.2838 2.0612346e-06 -2.143181e-05 -2.6438039e-05 5.4053553e-05 -508.2838 0 121800 -508.2838 -508.2838 -2.5960619e-07 -2.728573e-07 -1.9494432e-07 -3.1101696e-07 -508.2838 0 121870 -508.2838 -508.2838 -1.2417465e-09 1.4625681e-09 -1.4492293e-09 -3.7385783e-09 -508.2838 0 Loop time of 0.551086 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 = energy tolerance Energy initial, next-to-last, final = -508.283797022 -508.283800476 -508.283800476 Force two-norm initial, final = 0.0986003 4.99237e-12 Force max component initial, final = 0.0703738 2.94961e-12 Final line search alpha, max atom move = 1 2.94961e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48896 | 0.48896 | 0.48896 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 2.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.0468 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121870 -508.28406 -508.28406 -0.067424495 87.9893 -88.406794 0.215221 -508.28406 0 121900 -508.28406 -508.28406 -0.026688694 -0.064349366 0.12374214 -0.13945886 -508.28406 0 122000 -508.28406 -508.28406 0.0069086469 -0.01440869 0.010875625 0.024259006 -508.28406 0 122100 -508.28406 -508.28406 -0.00077989458 -0.00024791646 -0.00095382185 -0.0011379454 -508.28406 0 122200 -508.28406 -508.28406 3.1253627e-05 2.3132018e-05 1.6662276e-05 5.3966585e-05 -508.28406 0 122223 -508.28406 -508.28406 3.7154103e-07 -6.5793405e-07 -1.7635165e-05 1.9407722e-05 -508.28406 0 Loop time of 0.367036 on 1 procs for 353 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 = -508.284059118 -508.284062521 -508.284062521 Force two-norm initial, final = 0.098435 2.4598e-08 Force max component initial, final = 0.0697499 1.5312e-08 Final line search alpha, max atom move = 1 1.5312e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32523 | 0.32523 | 0.32523 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098333 | 0.0098333 | 0.0098333 | 0.0 | 2.68 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03155 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22358 ave 22358 max 22358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22358 Ave neighs/atom = 192.741 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:54 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.9396 -1944.165 -1944.165 12870.149 -507.54872 0 100 -507.9356 -507.9356 -31.760855 -0.79841883 -17.053632 -77.430513 -507.9356 0 200 -507.93917 -507.93917 14.603754 23.742684 32.295909 -12.227332 -507.93917 0 300 -507.93942 -507.93942 -8.6534284 -7.0562924 -11.398366 -7.5056264 -507.93942 0 400 -508.14534 -508.14534 -535.88331 -249.92348 -453.75611 -903.97033 -508.14534 0 500 -508.57489 -508.57489 -0.89467023 369.90688 -177.56919 -195.0217 -508.57489 0 600 -508.64011 -508.64011 345.97751 300.90458 -287.32557 1024.3535 -508.64011 0 700 -508.65507 -508.65507 501.25419 516.78169 1008.2663 -21.285483 -508.65507 0 800 -508.6745 -508.6745 -197.28526 -192.21425 -188.88073 -210.7608 -508.6745 0 900 -508.67867 -508.67867 -24.778319 -11.91036 -15.30098 -47.123618 -508.67867 0 1000 -508.68022 -508.68022 -170.49076 -364.50178 -120.71606 -26.254443 -508.68022 0 1100 -508.68226 -508.68226 -30.85868 55.981653 -47.934318 -100.62337 -508.68226 0 1200 -508.68259 -508.68259 -25.999224 -47.289385 -18.385193 -12.323093 -508.68259 0 1300 -508.68269 -508.68269 -6.5533388 -7.0726271 -26.759555 14.172165 -508.68269 0 1400 -508.68275 -508.68275 16.403921 10.164604 -25.12466 64.171818 -508.68275 0 1500 -508.68284 -508.68284 -20.120443 -0.38103158 -39.069016 -20.911283 -508.68284 0 1600 -508.68287 -508.68287 -4.1253862 2.2838722 -18.134763 3.4747322 -508.68287 0 1700 -508.68289 -508.68289 0.55058231 -3.0628609 0.24544432 4.4691635 -508.68289 0 1800 -508.68289 -508.68289 0.64867606 0.41865092 0.68278162 0.84459563 -508.68289 0 1900 -508.6829 -508.6829 0.80996384 0.78745148 0.89178725 0.75065279 -508.6829 0 2000 -508.6829 -508.6829 0.54437328 0.96057726 1.8626518 -1.1901093 -508.6829 0 2100 -508.6829 -508.6829 -1.2061101 -1.0406445 -1.2252752 -1.3524106 -508.6829 0 2200 -508.6829 -508.6829 -0.38728966 -0.55024502 -0.3371804 -0.27444356 -508.6829 0 2300 -508.6829 -508.6829 -0.96047194 -0.79064669 -1.3847871 -0.70598205 -508.6829 0 2400 -508.6829 -508.6829 -0.32361063 -0.36686453 -0.36560797 -0.23835937 -508.6829 0 2434 -508.6829 -508.6829 0.00019289591 -0.0063280458 -0.013851837 0.02075857 -508.6829 0 Loop time of 4.4197 on 1 procs for 2434 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 = -507.548718207 -508.682896487 -508.682896487 Force two-norm initial, final = 11.5077 3.30546e-05 Force max component initial, final = 10.1439 1.63628e-05 Final line search alpha, max atom move = 1 1.63628e-05 Iterations, force evaluations = 2434 4870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1059 | 3.1059 | 3.1059 | 0.0 | 70.27 Neigh | 0.83674 | 0.83674 | 0.83674 | 0.0 | 18.93 Comm | 0.17337 | 0.17337 | 0.17337 | 0.0 | 3.92 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3031 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 1094 Dangerous builds = 728 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 -508.52597 -508.52597 317.868 -4346.0086 4454.89 844.72261 -508.52597 0 2500 -508.54366 -508.54366 103.82963 55.286405 71.971641 184.23084 -508.54366 0 2600 -508.5447 -508.5447 38.049007 48.856103 71.173018 -5.8820999 -508.5447 0 2700 -508.54499 -508.54499 33.683984 22.61686 9.4004762 69.034616 -508.54499 0 2800 -508.54517 -508.54517 9.6060396 12.345722 7.7875536 8.6848432 -508.54517 0 2900 -508.54535 -508.54535 -19.89763 -12.334555 -22.86903 -24.489303 -508.54535 0 3000 -508.54541 -508.54541 -19.836595 -46.561265 -32.308263 19.359742 -508.54541 0 3100 -508.54544 -508.54544 11.075931 -3.2388941 2.3247217 34.141966 -508.54544 0 3200 -508.54546 -508.54546 6.8477346 -26.373091 0.90350817 46.012787 -508.54546 0 3300 -508.54547 -508.54547 -3.3845396 0.02631292 2.0257903 -12.205722 -508.54547 0 3400 -508.54547 -508.54547 -0.5793768 -1.1314839 -0.48229019 -0.12435635 -508.54547 0 3500 -508.54547 -508.54547 0.22048795 -1.0209203 1.2180013 0.46438292 -508.54547 0 3600 -508.54547 -508.54547 1.1499466 1.0610012 1.6422302 0.7466083 -508.54547 0 3700 -508.54547 -508.54547 0.064472076 0.016555346 0.085472299 0.091388582 -508.54547 0 3800 -508.54547 -508.54547 0.051024691 0.23913112 0.036849822 -0.12290686 -508.54547 0 3900 -508.54547 -508.54547 -0.069414741 -0.068322902 -0.076777027 -0.063144294 -508.54547 0 4000 -508.54547 -508.54547 0.072440279 0.06738101 0.11342591 0.036513914 -508.54547 0 4100 -508.54547 -508.54547 0.0028639711 0.0010025428 -0.0043632056 0.011952576 -508.54547 0 4200 -508.54547 -508.54547 -1.6485907e-05 0.0010459238 -0.0010981673 2.7857703e-06 -508.54547 0 4300 -508.54547 -508.54547 6.8876474e-06 6.7204726e-06 6.9742325e-06 6.9682371e-06 -508.54547 0 4400 -508.54547 -508.54547 5.4413278e-08 -1.0372084e-06 8.9849519e-07 3.0195309e-07 -508.54547 0 4500 -508.54547 -508.54547 1.3361732e-07 -4.4277669e-08 1.8519267e-07 2.5993697e-07 -508.54547 0 4600 -508.54547 -508.54547 -2.3725155e-09 -1.7294436e-09 1.7191294e-09 -7.1072324e-09 -508.54547 0 4686 -508.54547 -508.54547 2.2756513e-09 4.2879551e-08 -1.847582e-08 -1.7576777e-08 -508.54547 0 Loop time of 3.5258 on 1 procs for 2252 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 = -508.525968454 -508.545467971 -508.545467971 Force two-norm initial, final = 4.95576 4.01076e-11 Force max component initial, final = 3.51195 3.38895e-11 Final line search alpha, max atom move = 1 3.38895e-11 Iterations, force evaluations = 2252 4504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6016 | 2.6016 | 2.6016 | 0.0 | 73.79 Neigh | 0.56029 | 0.56029 | 0.56029 | 0.0 | 15.89 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 3.50 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2399 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 754 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -508.01791 -508.01791 1345.5416 -2086.9267 3666.1765 2457.3751 -508.01791 0 4700 -508.03703 -508.03703 348.21405 320.31298 948.92044 -224.59125 -508.03703 0 4800 -508.04143 -508.04143 3.6772996 -3.7271599 -6.0424375 20.801496 -508.04143 0 4900 -508.04148 -508.04148 0.65252382 0.42704086 0.54244573 0.98808486 -508.04148 0 5000 -508.04149 -508.04149 0.11327291 -1.7623499 -0.047963186 2.1501318 -508.04149 0 5100 -508.04149 -508.04149 -0.013916186 0.47925988 -0.079055205 -0.44195323 -508.04149 0 5200 -508.04149 -508.04149 -0.014724174 -0.020542352 0.0073113272 -0.030941497 -508.04149 0 5300 -508.04149 -508.04149 -7.2404288e-05 -0.00035830112 -0.00015819268 0.00029928093 -508.04149 0 5400 -508.04149 -508.04149 -5.0560062e-08 -7.5361076e-06 -4.4021849e-06 1.1786612e-05 -508.04149 0 5500 -508.04149 -508.04149 -3.3448908e-08 -1.0228169e-07 1.937982e-07 -1.9186323e-07 -508.04149 0 5600 -508.04149 -508.04149 4.2036746e-10 5.5959411e-09 2.4169162e-09 -6.7517549e-09 -508.04149 0 5689 -508.04149 -508.04149 -1.798208e-09 -2.2259911e-09 -3.2546085e-09 8.5975547e-11 -508.04149 0 Loop time of 1.3023 on 1 procs for 1003 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 = -508.017906446 -508.041488605 -508.041488605 Force two-norm initial, final = 3.89006 3.37516e-12 Force max component initial, final = 2.89081 2.56564e-12 Final line search alpha, max atom move = 1 2.56564e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0496 | 1.0496 | 1.0496 | 0.0 | 80.60 Neigh | 0.071554 | 0.071554 | 0.071554 | 0.0 | 5.49 Comm | 0.033105 | 0.033105 | 0.033105 | 0.0 | 2.54 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.07 Other | | 0.1469 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5689 -508.04123 -508.04123 -7.1190849 -2.4860255 -6.3627082 -12.508521 -508.04123 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 5689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5689 -508.04123 -508.04123 -7.1190849 -2.4860255 -6.3627082 -12.508521 -508.04123 0 5700 -508.04124 -508.04124 -0.074482728 -0.85169078 -0.9514588 1.5797014 -508.04124 0 5800 -508.04124 -508.04124 -0.43577927 -0.59506602 -0.19039972 -0.52187207 -508.04124 0 5900 -508.04124 -508.04124 -0.0011187276 -0.00032534508 -0.0074763951 0.0044455573 -508.04124 0 5976 -508.04124 -508.04124 1.8959874e-05 8.5492584e-05 1.9558631e-06 -3.0568824e-05 -508.04124 0 Loop time of 0.297836 on 1 procs for 287 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 = -508.041234354 -508.041235401 -508.041235401 Force two-norm initial, final = 0.0119895 1.31252e-07 Force max component initial, final = 0.00987401 6.7486e-08 Final line search alpha, max atom move = 1 6.7486e-08 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26216 | 0.26216 | 0.26216 | 0.0 | 88.02 Neigh | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.57 Comm | 0.0081666 | 0.0081666 | 0.0081666 | 0.0 | 2.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.09 Other | | 0.02546 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5976 -508.04112 -508.04112 -7.7599976 -2.4319631 -7.2187672 -13.629262 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 5976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5976 -508.04112 -508.04112 -7.7599976 -2.4319631 -7.2187672 -13.629262 -508.04112 0 6000 -508.04112 -508.04112 0.33129813 0.44771629 0.30975338 0.23642472 -508.04112 0 6100 -508.04112 -508.04112 0.012147915 0.31257909 -0.22961042 -0.046524925 -508.04112 0 6200 -508.04112 -508.04112 -0.0039438346 0.013208628 0.017373377 -0.042413509 -508.04112 0 6300 -508.04112 -508.04112 0.0015432362 -0.0030275084 0.0066572172 0.00099999973 -508.04112 0 6400 -508.04112 -508.04112 0.00021697216 0.00021277845 0.00022021131 0.00021792671 -508.04112 0 6500 -508.04112 -508.04112 6.8648707e-09 4.967824e-09 7.8238084e-09 7.8029796e-09 -508.04112 0 6600 -508.04112 -508.04112 -5.9878437e-09 -2.5472559e-09 -5.2103227e-09 -1.0205953e-08 -508.04112 0 6647 -508.04112 -508.04112 -1.0976924e-09 -1.6327872e-09 -2.1542112e-09 4.9392129e-10 -508.04112 0 Loop time of 1.34416 on 1 procs for 671 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 = -508.041121027 -508.041122258 -508.041122258 Force two-norm initial, final = 0.0131157 2.71752e-12 Force max component initial, final = 0.0107586 1.70047e-12 Final line search alpha, max atom move = 1 1.70047e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1867 | 1.1867 | 1.1867 | 0.0 | 88.29 Neigh | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.12 Comm | 0.032191 | 0.032191 | 0.032191 | 0.0 | 2.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1227 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6647 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6647 -508.04115 -508.04115 -8.4535415 -2.5034627 -8.0955344 -14.761627 -508.04115 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 6647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6647 -508.04115 -508.04115 -8.4535415 -2.5034627 -8.0955344 -14.761627 -508.04115 0 6700 -508.04115 -508.04115 -0.1706254 -0.27190942 -0.077536839 -0.16242995 -508.04115 0 6800 -508.04115 -508.04115 0.038855951 0.099334778 -0.032547749 0.049780826 -508.04115 0 6900 -508.04115 -508.04115 0.0027349609 -0.060213992 0.074921072 -0.0065021981 -508.04115 0 7000 -508.04115 -508.04115 0.0060473686 -0.029377594 -0.0066743969 0.054194096 -508.04115 0 7100 -508.04115 -508.04115 -7.9187755e-06 -8.7005838e-06 -4.8430544e-06 -1.0212688e-05 -508.04115 0 7200 -508.04115 -508.04115 1.1452159e-09 2.0866987e-08 -5.5025975e-09 -1.1928742e-08 -508.04115 0 7300 -508.04115 -508.04115 -8.0951853e-09 7.462627e-09 -2.4657629e-08 -7.0905541e-09 -508.04115 0 7400 -508.04115 -508.04115 1.3748418e-08 1.1052822e-08 1.796973e-08 1.2222703e-08 -508.04115 0 7468 -508.04115 -508.04115 9.4748373e-09 3.7187052e-09 1.5188773e-08 9.5170337e-09 -508.04115 0 Loop time of 1.26254 on 1 procs for 821 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 = -508.041148967 -508.041150402 -508.041150402 Force two-norm initial, final = 0.0142789 1.45325e-11 Force max component initial, final = 0.0116524 1.19895e-11 Final line search alpha, max atom move = 1 1.19895e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 89.20 Neigh | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.13 Comm | 0.040922 | 0.040922 | 0.040922 | 0.0 | 3.24 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.0926 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7468 -508.04112 -508.04112 4.3415019 1.2829488 4.1679373 7.5736195 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 7468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7468 -508.04112 -508.04112 4.3415019 1.2829488 4.1679373 7.5736195 -508.04112 0 7500 -508.04112 -508.04112 -0.54217416 -1.0096459 0.017165877 -0.63404244 -508.04112 0 7600 -508.04112 -508.04112 -0.00079507271 -0.010600904 0.0054874595 0.0027282266 -508.04112 0 7614 -508.04112 -508.04112 -0.0055567125 0.069799859 -0.0093933018 -0.077076695 -508.04112 0 Loop time of 0.148905 on 1 procs for 146 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 = -508.041118214 -508.041118587 -508.041118587 Force two-norm initial, final = 0.00732631 8.34972e-05 Force max component initial, final = 0.00597835 6.08417e-05 Final line search alpha, max atom move = 1 6.08417e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13209 | 0.13209 | 0.13209 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038838 | 0.0038838 | 0.0038838 | 0.0 | 2.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.09 Other | | 0.01276 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -508.04112 -508.04112 4.1544871 1.3175559 3.9362591 7.2096461 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 7614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -508.04112 -508.04112 4.1544871 1.3175559 3.9362591 7.2096461 -508.04112 0 7700 -508.04112 -508.04112 0.0057284233 -0.019441549 0.0087863083 0.02784051 -508.04112 0 7800 -508.04112 -508.04112 0.00018357041 -4.5571717e-05 0.00072951994 -0.000133237 -508.04112 0 7900 -508.04112 -508.04112 1.2755594e-06 2.5861908e-06 -7.6458558e-07 2.005073e-06 -508.04112 0 8000 -508.04112 -508.04112 -6.307458e-07 -1.1751986e-06 -8.3284932e-08 -6.3375384e-07 -508.04112 0 8100 -508.04112 -508.04112 6.5497064e-09 1.2744996e-09 3.6290169e-08 -1.7915549e-08 -508.04112 0 8200 -508.04112 -508.04112 1.0738632e-10 -3.1738214e-10 -1.4182215e-10 7.8136325e-10 -508.04112 0 8240 -508.04112 -508.04112 -1.4340925e-09 -1.8416403e-09 -2.8523731e-09 3.9173582e-10 -508.04112 0 Loop time of 1.43549 on 1 procs for 626 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 = -508.041121911 -508.041122258 -508.041122258 Force two-norm initial, final = 0.0069833 3.28933e-12 Force max component initial, final = 0.00569107 2.25158e-12 Final line search alpha, max atom move = 1 2.25158e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2913 | 1.2913 | 1.2913 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 1.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.05 Other | | 0.1234 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8240 -508.04112 -508.04112 -2.0519418 -0.61726793 -1.9430225 -3.595535 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 8240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8240 -508.04112 -508.04112 -2.0519418 -0.61726793 -1.9430225 -3.595535 -508.04112 0 8300 -508.04112 -508.04112 -0.013981801 -0.020230326 -0.11575027 0.094035198 -508.04112 0 8400 -508.04112 -508.04112 -0.00012693916 -4.5901991e-05 -9.2466682e-05 -0.0002424488 -508.04112 0 8500 -508.04112 -508.04112 -7.0918747e-06 -2.90633e-05 -6.1111194e-06 1.3898796e-05 -508.04112 0 8569 -508.04112 -508.04112 2.0964275e-07 -2.408192e-07 -4.8764182e-07 1.3573893e-06 -508.04112 0 Loop time of 0.356515 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115913 -508.041115997 -508.041115997 Force two-norm initial, final = 0.00346845 2.56925e-09 Force max component initial, final = 0.00283821 1.07148e-09 Final line search alpha, max atom move = 1 1.07148e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31466 | 0.31466 | 0.31466 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097907 | 0.0097907 | 0.0097907 | 0.0 | 2.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.09 Other | | 0.03168 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -508.04112 -508.04112 -2.0962942 -0.62387188 -1.9982109 -3.6667999 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 8569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -508.04112 -508.04112 -2.0962942 -0.62387188 -1.9982109 -3.6667999 -508.04112 0 8600 -508.04112 -508.04112 0.063648255 -0.42360718 0.47105739 0.14349455 -508.04112 0 8700 -508.04112 -508.04112 0.0081849542 0.0098162309 0.007670822 0.0070678098 -508.04112 0 8800 -508.04112 -508.04112 0.00014632823 0.00028368219 0.00010546802 4.9834487e-05 -508.04112 0 8900 -508.04112 -508.04112 9.3089874e-06 -6.1920508e-05 8.2774562e-05 7.0729091e-06 -508.04112 0 9000 -508.04112 -508.04112 2.2587008e-07 4.5490988e-07 7.6853187e-08 1.4584718e-07 -508.04112 0 9100 -508.04112 -508.04112 -2.6098135e-09 -8.3294889e-09 1.5604941e-09 -1.0604457e-09 -508.04112 0 9101 -508.04112 -508.04112 4.4441811e-10 1.4030575e-09 -8.2813477e-11 1.301026e-11 -508.04112 0 Loop time of 0.557779 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 = energy tolerance Energy initial, next-to-last, final = -508.041118499 -508.041118587 -508.041118587 Force two-norm initial, final = 0.00354195 2.11727e-12 Force max component initial, final = 0.00289446 1.10753e-12 Final line search alpha, max atom move = 1 1.10753e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49315 | 0.49315 | 0.49315 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.70 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.04889 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9101 -508.04112 -508.04112 1.0552448 0.31374356 1.0065851 1.8454057 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 9101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9101 -508.04112 -508.04112 1.0552448 0.31374356 1.0065851 1.8454057 -508.04112 0 9200 -508.04112 -508.04112 -0.0026732045 0.0019065615 -0.00080020961 -0.0091259655 -508.04112 0 9300 -508.04112 -508.04112 1.3349154e-07 2.2893634e-06 -1.3365795e-06 -5.5230932e-07 -508.04112 0 9400 -508.04112 -508.04112 3.6287164e-10 4.6999451e-08 1.5899562e-08 -6.1810398e-08 -508.04112 0 9500 -508.04112 -508.04112 5.2970509e-09 2.9676712e-09 3.368667e-09 9.5548146e-09 -508.04112 0 9554 -508.04112 -508.04112 -4.037011e-09 -2.8545004e-09 -5.0909413e-09 -4.1655913e-09 -508.04112 0 Loop time of 0.562878 on 1 procs for 453 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041116163 -508.041116185 -508.041116185 Force two-norm initial, final = 0.00178259 6.08438e-12 Force max component initial, final = 0.0014567 4.01863e-12 Final line search alpha, max atom move = 1 4.01863e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48833 | 0.48833 | 0.48833 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 5.27 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.04432 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9554 -508.04112 -508.04112 1.0440204 0.31180289 0.9927399 1.8275185 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 9554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9554 -508.04112 -508.04112 1.0440204 0.31180289 0.9927399 1.8275185 -508.04112 0 9600 -508.04112 -508.04112 0.0083299334 0.015261532 0.0036193604 0.0061089075 -508.04112 0 9700 -508.04112 -508.04112 3.1355718e-05 9.4549133e-05 3.0547564e-05 -3.1029544e-05 -508.04112 0 9800 -508.04112 -508.04112 -1.4297648e-06 1.6695383e-05 -1.2252231e-05 -8.7324469e-06 -508.04112 0 9900 -508.04112 -508.04112 4.9819799e-08 3.5557077e-08 5.6813119e-08 5.7089202e-08 -508.04112 0 9913 -508.04112 -508.04112 -4.7802969e-09 6.7788626e-08 -7.1474215e-08 -1.0655302e-08 -508.04112 0 Loop time of 0.437022 on 1 procs for 359 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 = -508.041115976 -508.041115997 -508.041115997 Force two-norm initial, final = 0.00176411 7.94167e-11 Force max component initial, final = 0.00144259 5.64196e-11 Final line search alpha, max atom move = 1 5.64196e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3938 | 0.3938 | 0.3938 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 2.33 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.08 Other | | 0.03262 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9913 -508.04112 -508.04112 1.0329216 0.31015274 0.9789322 1.8096798 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 9913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9913 -508.04112 -508.04112 1.0329216 0.31015274 0.9789322 1.8096798 -508.04112 0 10000 -508.04112 -508.04112 -0.016972224 -0.010880239 -0.023595815 -0.016440618 -508.04112 0 10100 -508.04112 -508.04112 -2.0095078e-06 -3.4029379e-06 -4.248646e-06 1.6230604e-06 -508.04112 0 10200 -508.04112 -508.04112 -3.0226485e-08 -2.3566234e-07 -1.122835e-07 2.5726638e-07 -508.04112 0 10300 -508.04112 -508.04112 -2.7848901e-08 -1.1217052e-08 -6.36287e-08 -8.7009508e-09 -508.04112 0 10301 -508.04112 -508.04112 -2.9240438e-08 -7.16887e-08 1.1886032e-08 -2.7918646e-08 -508.04112 0 Loop time of 0.48787 on 1 procs for 388 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041118001 -508.041118023 -508.041118023 Force two-norm initial, final = 0.00174572 6.19314e-11 Force max component initial, final = 0.00142851 5.6589e-11 Final line search alpha, max atom move = 1 5.6589e-11 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43894 | 0.43894 | 0.43894 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 2.34 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.08 Other | | 0.03703 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10301 -508.04112 -508.04112 -0.51471012 -0.15467328 -0.48760695 -0.90185013 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 10301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10301 -508.04112 -508.04112 -0.51471012 -0.15467328 -0.48760695 -0.90185013 -508.04112 0 10400 -508.04112 -508.04112 0.00020722234 9.0121045e-05 0.0023680742 -0.0018365282 -508.04112 0 10500 -508.04112 -508.04112 1.7460967e-06 4.6984229e-05 2.0744499e-05 -6.2490438e-05 -508.04112 0 10595 -508.04112 -508.04112 -1.1539175e-08 -1.0576601e-08 -2.4056826e-08 1.5902411e-11 -508.04112 0 Loop time of 0.298891 on 1 procs for 294 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 = -508.041116728 -508.041116734 -508.041116734 Force two-norm initial, final = 0.000869972 5.26078e-11 Force max component initial, final = 0.000711894 1.89897e-11 Final line search alpha, max atom move = 1 1.89897e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26484 | 0.26484 | 0.26484 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080643 | 0.0080643 | 0.0080643 | 0.0 | 2.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.10 Other | | 0.02566 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10595 -508.04112 -508.04112 -0.51747993 -0.1550693 -0.49105174 -0.90631876 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 10595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10595 -508.04112 -508.04112 -0.51747993 -0.1550693 -0.49105174 -0.90631876 -508.04112 0 10600 -508.04112 -508.04112 0.015732794 0.03036932 0.011377296 0.0054517649 -508.04112 0 10700 -508.04112 -508.04112 4.9092128e-05 0.00084879666 6.1737532e-05 -0.00076325781 -508.04112 0 10800 -508.04112 -508.04112 2.5776961e-07 -5.8302305e-06 1.9819816e-06 4.6215577e-06 -508.04112 0 10900 -508.04112 -508.04112 2.1448892e-09 1.0292304e-09 2.2793351e-08 -1.7387914e-08 -508.04112 0 11000 -508.04112 -508.04112 6.0343819e-09 1.042176e-08 -6.3858663e-10 8.3199728e-09 -508.04112 0 11092 -508.04112 -508.04112 -1.8092914e-09 1.5476326e-09 -4.117726e-09 -2.8577808e-09 -508.04112 0 Loop time of 0.572836 on 1 procs for 497 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 = -508.041115992 -508.041115997 -508.041115997 Force two-norm initial, final = 0.000874572 4.81867e-12 Force max component initial, final = 0.000715421 3.25041e-12 Final line search alpha, max atom move = 1 3.25041e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.38 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04342 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11092 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11092 -508.04112 -508.04112 -0.52025224 -0.15547941 -0.49450288 -0.91077444 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 11092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11092 -508.04112 -508.04112 -0.52025224 -0.15547941 -0.49450288 -0.91077444 -508.04112 0 11100 -508.04112 -508.04112 -0.085893295 -0.11848502 -0.03563053 -0.10356434 -508.04112 0 11200 -508.04112 -508.04112 -0.0016461872 -0.00091917344 -0.0019569838 -0.0020624042 -508.04112 0 11255 -508.04112 -508.04112 4.2376834e-07 1.8141248e-05 4.119084e-06 -2.0989027e-05 -508.04112 0 Loop time of 0.189409 on 1 procs for 163 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 = -508.041115809 -508.041115814 -508.041115814 Force two-norm initial, final = 0.000879166 2.63036e-08 Force max component initial, final = 0.000718938 1.65681e-08 Final line search alpha, max atom move = 1 1.65681e-08 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15388 | 0.15388 | 0.15388 | 0.0 | 81.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046837 | 0.0046837 | 0.0046837 | 0.0 | 2.47 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.08 Other | | 0.03064 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11255 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11255 -508.04112 -508.04112 -0.52302937 -0.15589145 -0.4979557 -0.91524095 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 11255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11255 -508.04112 -508.04112 -0.52302937 -0.15589145 -0.4979557 -0.91524095 -508.04112 0 11300 -508.04112 -508.04112 0.00020723247 -0.0017966181 0.0012835633 0.0011347522 -508.04112 0 11400 -508.04112 -508.04112 3.4305996e-05 -0.00022889962 3.3151691e-05 0.00029866591 -508.04112 0 11500 -508.04112 -508.04112 2.2562946e-06 2.3344689e-06 1.2056252e-06 3.2287897e-06 -508.04112 0 11600 -508.04112 -508.04112 6.1352372e-08 5.341417e-08 5.7603523e-08 7.3039422e-08 -508.04112 0 11669 -508.04112 -508.04112 -8.2672273e-10 -3.4576711e-09 3.0442875e-10 6.7307412e-10 -508.04112 0 Loop time of 0.441281 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041116179 -508.041116185 -508.041116185 Force two-norm initial, final = 0.000883769 3.25732e-12 Force max component initial, final = 0.000722463 2.72938e-12 Final line search alpha, max atom move = 1 2.72938e-12 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011991 | 0.011991 | 0.011991 | 0.0 | 2.72 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.09 Other | | 0.03867 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11669 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11669 -508.04112 -508.04112 0.2619558 0.078062978 0.24944693 0.45835749 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 11669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11669 -508.04112 -508.04112 0.2619558 0.078062978 0.24944693 0.45835749 -508.04112 0 11700 -508.04112 -508.04112 0.023294577 -0.006052147 0.048849362 0.027086517 -508.04112 0 11800 -508.04112 -508.04112 1.7537573e-06 -3.4388019e-06 1.1453182e-06 7.5547557e-06 -508.04112 0 11900 -508.04112 -508.04112 -2.7593673e-08 -9.3164955e-08 6.4293744e-08 -5.3909809e-08 -508.04112 0 12000 -508.04112 -508.04112 5.6298382e-09 -8.4821682e-09 3.0562883e-08 -5.1912007e-09 -508.04112 0 12007 -508.04112 -508.04112 1.4324986e-09 1.8015636e-09 2.4186233e-09 7.7308778e-11 -508.04112 0 Loop time of 0.475137 on 1 procs for 338 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115929 -508.04111593 -508.04111593 Force two-norm initial, final = 0.000442603 3.62115e-12 Force max component initial, final = 0.000361813 1.90919e-12 Final line search alpha, max atom move = 1 1.90919e-12 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41896 | 0.41896 | 0.41896 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009778 | 0.009778 | 0.009778 | 0.0 | 2.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.07 Other | | 0.04596 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12007 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12007 -508.04112 -508.04112 0.26125897 0.077950487 0.24858226 0.45724416 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 12007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12007 -508.04112 -508.04112 0.26125897 0.077950487 0.24858226 0.45724416 -508.04112 0 12100 -508.04112 -508.04112 4.3477515e-05 0.00013110416 5.1524938e-05 -5.2196554e-05 -508.04112 0 12200 -508.04112 -508.04112 -5.2279962e-08 -3.2973658e-08 -4.2378033e-08 -8.1488195e-08 -508.04112 0 12300 -508.04112 -508.04112 -4.4081069e-09 3.1792481e-08 -1.8187177e-08 -2.6829625e-08 -508.04112 0 12345 -508.04112 -508.04112 -2.4501039e-09 5.4039757e-10 4.2701804e-09 -1.216089e-08 -508.04112 0 Loop time of 0.351052 on 1 procs for 338 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 = -508.041115813 -508.041115814 -508.041115814 Force two-norm initial, final = 0.000441452 1.03057e-11 Force max component initial, final = 0.000360935 9.59944e-12 Final line search alpha, max atom move = 1 9.59944e-12 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31256 | 0.31256 | 0.31256 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092216 | 0.0092216 | 0.0092216 | 0.0 | 2.63 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.08 Other | | 0.02892 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12345 -508.04112 -508.04112 0.26056505 0.077844209 0.24771811 0.45613285 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 12345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12345 -508.04112 -508.04112 0.26056505 0.077844209 0.24771811 0.45613285 -508.04112 0 12400 -508.04112 -508.04112 -0.0062667981 -0.0030338616 -0.013102063 -0.0026644691 -508.04112 0 12488 -508.04112 -508.04112 1.1032591e-07 -8.0157559e-06 6.1033336e-06 2.2434e-06 -508.04112 0 Loop time of 0.140388 on 1 procs for 143 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115835 -508.041115837 -508.041115837 Force two-norm initial, final = 0.000440304 8.41573e-09 Force max component initial, final = 0.000360057 6.3274e-09 Final line search alpha, max atom move = 1 6.3274e-09 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12451 | 0.12451 | 0.12451 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038266 | 0.0038266 | 0.0038266 | 0.0 | 2.73 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.09 Other | | 0.0119 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12488 -508.04112 -508.04112 -0.13017263 -0.038903935 -0.12373623 -0.22787773 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 12488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12488 -508.04112 -508.04112 -0.13017263 -0.038903935 -0.12373623 -0.22787773 -508.04112 0 12500 -508.04112 -508.04112 -0.055184636 -0.037984536 -0.046326845 -0.081242525 -508.04112 0 12600 -508.04112 -508.04112 -3.2776802e-05 -2.9421809e-05 -4.0066663e-05 -2.8841934e-05 -508.04112 0 12700 -508.04112 -508.04112 -1.8209878e-08 -1.4662498e-08 -1.4862818e-08 -2.5104317e-08 -508.04112 0 12704 -508.04112 -508.04112 -1.3086842e-08 -1.1338208e-08 2.0268515e-09 -2.9949169e-08 -508.04112 0 Loop time of 0.227941 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115808 -508.041115808 -508.041115808 Force two-norm initial, final = 0.000219969 3.19408e-11 Force max component initial, final = 0.00017988 2.3641e-11 Final line search alpha, max atom move = 1 2.3641e-11 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20137 | 0.20137 | 0.20137 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062284 | 0.0062284 | 0.0062284 | 0.0 | 2.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.09 Other | | 0.02009 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12704 -508.04112 -508.04112 -0.13034627 -0.038922493 -0.12395846 -0.22815784 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 12704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12704 -508.04112 -508.04112 -0.13034627 -0.038922493 -0.12395846 -0.22815784 -508.04112 0 12800 -508.04112 -508.04112 -2.9099695e-06 -4.6412306e-05 -8.9666244e-05 0.00012734864 -508.04112 0 12900 -508.04112 -508.04112 -3.0159795e-07 -2.6867866e-07 -3.0578384e-07 -3.3033134e-07 -508.04112 0 12945 -508.04112 -508.04112 5.510027e-09 -6.7761699e-10 9.0058806e-09 8.2018174e-09 -508.04112 0 Loop time of 0.257567 on 1 procs for 241 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 = -508.041115814 -508.041115814 -508.041115814 Force two-norm initial, final = 0.000220259 1.03095e-11 Force max component initial, final = 0.000180101 7.10897e-12 Final line search alpha, max atom move = 1 7.10897e-12 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22764 | 0.22764 | 0.22764 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071666 | 0.0071666 | 0.0071666 | 0.0 | 2.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.09 Other | | 0.02248 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12945 -508.04112 -508.04112 0.065200559 0.019467767 0.062008391 0.11412552 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 12945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12945 -508.04112 -508.04112 0.065200559 0.019467767 0.062008391 0.11412552 -508.04112 0 13000 -508.04112 -508.04112 -0.00020123991 4.3275099e-05 0.0012056701 -0.0018526649 -508.04112 0 13100 -508.04112 -508.04112 1.1071298e-07 6.3120612e-08 1.2705673e-07 1.419616e-07 -508.04112 0 13200 -508.04112 -508.04112 1.0333189e-08 -8.0802686e-08 4.113626e-08 7.0665993e-08 -508.04112 0 13300 -508.04112 -508.04112 -5.630435e-10 1.1884316e-10 -1.5790447e-09 -2.28929e-10 -508.04112 0 13315 -508.04112 -508.04112 7.3044899e-10 -1.0384541e-09 4.8531029e-09 -1.6233018e-09 -508.04112 0 Loop time of 0.405597 on 1 procs for 370 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 = -508.041115807 -508.041115807 -508.041115807 Force two-norm initial, final = 0.000110175 4.45563e-12 Force max component initial, final = 9.00872e-05 3.83089e-12 Final line search alpha, max atom move = 1 3.83089e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 82.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 6.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.08 Other | | 0.04459 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13315 -508.04112 -508.04112 0.065157213 0.01946116 0.061954405 0.11405608 -508.04112 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 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 : 13315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13315 -508.04112 -508.04112 0.065157213 0.01946116 0.061954405 0.11405608 -508.04112 0 13400 -508.04112 -508.04112 -3.166863e-07 7.6111375e-06 -1.134199e-05 2.7807934e-06 -508.04112 0 13500 -508.04112 -508.04112 7.5364891e-08 7.1603348e-08 3.5741543e-07 -2.0292411e-07 -508.04112 0 13600 -508.04112 -508.04112 -8.2446537e-09 -8.3143541e-09 -2.4722422e-08 8.3028151e-09 -508.04112 0 13654 -508.04112 -508.04112 2.291051e-09 -1.3318387e-09 1.0714649e-08 -2.5096568e-09 -508.04112 0 Loop time of 0.404589 on 1 procs for 339 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 = -508.041115808 -508.041115808 -508.041115808 Force two-norm initial, final = 0.000110103 1.05343e-11 Force max component initial, final = 9.00324e-05 8.45782e-12 Final line search alpha, max atom move = 1 8.45782e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36557 | 0.36557 | 0.36557 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00933 | 0.00933 | 0.00933 | 0.0 | 2.31 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.07 Other | | 0.02933 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22362 ave 22362 max 22362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22362 Ave neighs/atom = 192.776 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 30 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) = 4.383 | 4.383 | 4.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.9396 -1944.165 -1944.165 12870.149 -507.54872 0 100 -507.9356 -507.9356 -31.760855 -0.79841883 -17.053632 -77.430513 -507.9356 0 200 -507.93917 -507.93917 14.603754 23.742684 32.295909 -12.227332 -507.93917 0 300 -507.93942 -507.93942 -8.6534284 -7.0562924 -11.398366 -7.5056264 -507.93942 0 400 -508.14534 -508.14534 -535.88331 -249.92348 -453.75611 -903.97033 -508.14534 0 500 -508.57489 -508.57489 -0.89467023 369.90688 -177.56919 -195.0217 -508.57489 0 600 -508.64011 -508.64011 345.97751 300.90458 -287.32557 1024.3535 -508.64011 0 700 -508.65507 -508.65507 501.25419 516.78169 1008.2663 -21.285483 -508.65507 0 800 -508.6745 -508.6745 -197.28526 -192.21425 -188.88073 -210.7608 -508.6745 0 900 -508.67867 -508.67867 -24.778319 -11.91036 -15.30098 -47.123618 -508.67867 0 1000 -508.68022 -508.68022 -170.49076 -364.50178 -120.71606 -26.254443 -508.68022 0 1100 -508.68226 -508.68226 -30.85868 55.981653 -47.934318 -100.62337 -508.68226 0 1200 -508.68259 -508.68259 -25.999224 -47.289385 -18.385193 -12.323093 -508.68259 0 1300 -508.68269 -508.68269 -6.5533388 -7.0726271 -26.759555 14.172165 -508.68269 0 1400 -508.68275 -508.68275 16.403921 10.164604 -25.12466 64.171818 -508.68275 0 1500 -508.68284 -508.68284 -20.120443 -0.38103158 -39.069016 -20.911283 -508.68284 0 1600 -508.68287 -508.68287 -4.1253862 2.2838722 -18.134763 3.4747322 -508.68287 0 1700 -508.68289 -508.68289 0.55058231 -3.0628609 0.24544432 4.4691635 -508.68289 0 1800 -508.68289 -508.68289 0.64867606 0.41865092 0.68278162 0.84459563 -508.68289 0 1900 -508.6829 -508.6829 0.80996384 0.78745148 0.89178725 0.75065279 -508.6829 0 2000 -508.6829 -508.6829 0.54437328 0.96057726 1.8626518 -1.1901093 -508.6829 0 2100 -508.6829 -508.6829 -1.2061101 -1.0406445 -1.2252752 -1.3524106 -508.6829 0 2200 -508.6829 -508.6829 -0.38728966 -0.55024502 -0.3371804 -0.27444356 -508.6829 0 2300 -508.6829 -508.6829 -0.96047194 -0.79064669 -1.3847871 -0.70598205 -508.6829 0 2400 -508.6829 -508.6829 -0.32361063 -0.36686453 -0.36560797 -0.23835937 -508.6829 0 2434 -508.6829 -508.6829 0.00019289591 -0.0063280458 -0.013851837 0.02075857 -508.6829 0 Loop time of 4.22797 on 1 procs for 2434 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 = -507.548718207 -508.682896487 -508.682896487 Force two-norm initial, final = 11.5077 3.30546e-05 Force max component initial, final = 10.1439 1.63628e-05 Final line search alpha, max atom move = 1 1.63628e-05 Iterations, force evaluations = 2434 4870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.995 | 2.995 | 2.995 | 0.0 | 70.84 Neigh | 0.81089 | 0.81089 | 0.81089 | 0.0 | 19.18 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 3.41 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2775 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22470 ave 22470 max 22470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22470 Ave neighs/atom = 193.707 Neighbor list builds = 1094 Dangerous builds = 728 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434 -508.52597 -508.52597 317.868 -4346.0086 4454.89 844.72261 -508.52597 0 2500 -508.54366 -508.54366 103.82963 55.286405 71.971641 184.23084 -508.54366 0 2600 -508.5447 -508.5447 38.049007 48.856103 71.173018 -5.8820999 -508.5447 0 2700 -508.54499 -508.54499 33.683984 22.61686 9.4004762 69.034616 -508.54499 0 2800 -508.54517 -508.54517 9.6060396 12.345722 7.7875536 8.6848432 -508.54517 0 2900 -508.54535 -508.54535 -19.89763 -12.334555 -22.86903 -24.489303 -508.54535 0 3000 -508.54541 -508.54541 -19.836595 -46.561265 -32.308263 19.359742 -508.54541 0 3100 -508.54544 -508.54544 11.075931 -3.2388941 2.3247217 34.141966 -508.54544 0 3200 -508.54546 -508.54546 6.8477346 -26.373091 0.90350817 46.012787 -508.54546 0 3300 -508.54547 -508.54547 -3.3845396 0.02631292 2.0257903 -12.205722 -508.54547 0 3400 -508.54547 -508.54547 -0.5793768 -1.1314839 -0.48229019 -0.12435635 -508.54547 0 3500 -508.54547 -508.54547 0.22048795 -1.0209203 1.2180013 0.46438292 -508.54547 0 3600 -508.54547 -508.54547 1.1499466 1.0610012 1.6422302 0.7466083 -508.54547 0 3700 -508.54547 -508.54547 0.064472076 0.016555346 0.085472299 0.091388582 -508.54547 0 3800 -508.54547 -508.54547 0.051024691 0.23913112 0.036849822 -0.12290686 -508.54547 0 3900 -508.54547 -508.54547 -0.069414741 -0.068322902 -0.076777027 -0.063144294 -508.54547 0 4000 -508.54547 -508.54547 0.072440279 0.06738101 0.11342591 0.036513914 -508.54547 0 4100 -508.54547 -508.54547 0.0028639711 0.0010025428 -0.0043632056 0.011952576 -508.54547 0 4200 -508.54547 -508.54547 -1.6485907e-05 0.0010459238 -0.0010981673 2.7857703e-06 -508.54547 0 4300 -508.54547 -508.54547 6.8876474e-06 6.7204726e-06 6.9742325e-06 6.9682371e-06 -508.54547 0 4400 -508.54547 -508.54547 5.4413278e-08 -1.0372084e-06 8.9849519e-07 3.0195309e-07 -508.54547 0 4500 -508.54547 -508.54547 1.3361732e-07 -4.4277669e-08 1.8519267e-07 2.5993697e-07 -508.54547 0 4600 -508.54547 -508.54547 -2.3725155e-09 -1.7294436e-09 1.7191294e-09 -7.1072324e-09 -508.54547 0 4686 -508.54547 -508.54547 2.2756513e-09 4.2879551e-08 -1.847582e-08 -1.7576777e-08 -508.54547 0 Loop time of 3.62342 on 1 procs for 2252 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 = -508.525968454 -508.545467971 -508.545467971 Force two-norm initial, final = 4.95576 4.01076e-11 Force max component initial, final = 3.51195 3.38895e-11 Final line search alpha, max atom move = 1 3.38895e-11 Iterations, force evaluations = 2252 4504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 76.92 Neigh | 0.45129 | 0.45129 | 0.45129 | 0.0 | 12.45 Comm | 0.12399 | 0.12399 | 0.12399 | 0.0 | 3.42 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2605 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22438 ave 22438 max 22438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22438 Ave neighs/atom = 193.431 Neighbor list builds = 754 Dangerous builds = 523 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -508.28122 -508.28122 737.10097 341.85563 351.03859 1518.4087 -508.28122 0 4700 -508.28457 -508.28457 254.53491 534.41268 -171.05063 400.24267 -508.28457 0 4800 -508.28663 -508.28663 -5.5958301 -8.6695851 -8.0874051 -0.030500138 -508.28663 0 4900 -508.28666 -508.28666 -4.2785061 -5.4443585 -8.4360041 1.0448443 -508.28666 0 5000 -508.28667 -508.28667 -6.8087635 -5.7894004 -9.7956069 -4.8412831 -508.28667 0 5100 -508.28667 -508.28667 1.582668 1.6907063 1.2730636 1.784234 -508.28667 0 5200 -508.28667 -508.28667 -0.017045366 0.061590549 0.072665316 -0.18539196 -508.28667 0 5300 -508.28667 -508.28667 -6.2894952e-06 2.4205956e-06 -1.8206615e-05 -3.082466e-06 -508.28667 0 5400 -508.28667 -508.28667 -2.2064945e-05 -4.7100465e-05 -2.5762554e-06 -1.6518114e-05 -508.28667 0 5500 -508.28667 -508.28667 -7.3195248e-09 -2.8179451e-08 -2.64672e-08 3.2688077e-08 -508.28667 0 5600 -508.28667 -508.28667 1.1624411e-09 6.4136511e-10 9.086199e-10 1.9373382e-09 -508.28667 0 5604 -508.28667 -508.28667 -1.6480912e-09 -6.0755187e-09 1.5979775e-09 -4.6673237e-10 -508.28667 0 Loop time of 1.77421 on 1 procs for 918 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 = -508.281224405 -508.286668438 -508.286668438 Force two-norm initial, final = 1.26667 5.33321e-12 Force max component initial, final = 1.19728 4.79426e-12 Final line search alpha, max atom move = 1 4.79426e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 80.80 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 7.44 Comm | 0.07655 | 0.07655 | 0.07655 | 0.0 | 4.31 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.05 Other | | 0.1309 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22374 ave 22374 max 22374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22374 Ave neighs/atom = 192.879 Neighbor list builds = 159 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 : 5604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5604 -507.90819 -507.90819 1016.3173 -2048.3271 3451.9028 1645.376 -507.90819 0 5700 -507.92553 -507.92553 -3.3917793 67.500127 -78.797663 1.1221987 -507.92553 0 5800 -507.92557 -507.92557 -1.9106359 -3.2233378 -1.6540668 -0.85450316 -507.92557 0 5900 -507.92557 -507.92557 -0.50068197 -0.54327023 -1.54358 0.58480432 -507.92557 0 6000 -507.92557 -507.92557 0.072572074 0.074603056 0.072462207 0.070650959 -507.92557 0 6100 -507.92557 -507.92557 0.002830625 0.0026939762 0.0029316272 0.0028662717 -507.92557 0 6163 -507.92557 -507.92557 -0.00067695206 -0.0013652882 -0.0011503129 0.00048474494 -507.92557 0 Loop time of 0.972779 on 1 procs for 559 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.908189297 -507.925572971 -507.925572971 Force two-norm initial, final = 3.4634 1.51877e-06 Force max component initial, final = 2.72381 1.07933e-06 Final line search alpha, max atom move = 1 1.07933e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82309 | 0.82309 | 0.82309 | 0.0 | 84.61 Neigh | 0.0385 | 0.0385 | 0.0385 | 0.0 | 3.96 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 2.22 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.08888 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6163 -507.92538 -507.92538 0.014093115 -1.2632555 0.94548957 0.36004523 -507.92538 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6163 -507.92538 -507.92538 0.014093115 -1.2632555 0.94548957 0.36004523 -507.92538 0 6200 -507.92538 -507.92538 0.044532738 0.046928855 0.032810798 0.05385856 -507.92538 0 6210 -507.92538 -507.92538 -0.17344553 -0.10208385 -0.26146299 -0.15678973 -507.92538 0 Loop time of 0.110502 on 1 procs for 47 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 = -507.925379431 -507.925379517 -507.925379517 Force two-norm initial, final = 0.00174595 0.00028525 Force max component initial, final = 0.00099757 0.000206473 Final line search alpha, max atom move = 1 0.000206473 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10392 | 0.10392 | 0.10392 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 1.35 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.05 Other | | 0.005016 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6210 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6210 -507.92532 -507.92532 -0.62145221 -0.73275046 -0.094492949 -1.0371132 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6210 -507.92532 -507.92532 -0.62145221 -0.73275046 -0.094492949 -1.0371132 -507.92532 0 6300 -507.92532 -507.92532 0.0075049576 0.079501889 0.0017285117 -0.058715528 -507.92532 0 6400 -507.92532 -507.92532 -5.1315749e-06 3.1796967e-07 2.8764549e-05 -4.4477243e-05 -507.92532 0 6500 -507.92532 -507.92532 -4.3122606e-07 -1.4890606e-07 -1.3154302e-06 1.7065806e-07 -507.92532 0 6590 -507.92532 -507.92532 1.4552079e-09 2.4522675e-09 -4.7080353e-09 6.6213913e-09 -507.92532 0 Loop time of 0.593139 on 1 procs for 380 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316216 -507.925316301 -507.925316301 Force two-norm initial, final = 0.00150504 2.92992e-11 Force max component initial, final = 0.00081899 7.68061e-12 Final line search alpha, max atom move = 1 7.68061e-12 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010791 | 0.010791 | 0.010791 | 0.0 | 1.82 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.06 Other | | 0.06973 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6590 -507.92538 -507.92538 -0.91010981 0.0034012995 -0.61294438 -2.1207864 -507.92538 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6590 -507.92538 -507.92538 -0.91010981 0.0034012995 -0.61294438 -2.1207864 -507.92538 0 6600 -507.92538 -507.92538 0.35183224 -0.12244059 0.001749811 1.1761875 -507.92538 0 6700 -507.92538 -507.92538 -0.0029306569 -0.00091288119 -0.059405841 0.051526751 -507.92538 0 6800 -507.92538 -507.92538 -0.0019806658 -0.0021827955 -0.0024294516 -0.0013297505 -507.92538 0 6900 -507.92538 -507.92538 1.0723184e-07 -2.0890365e-06 -4.3482639e-06 6.7589959e-06 -507.92538 0 7000 -507.92538 -507.92538 1.6825876e-10 -3.9472692e-10 -3.0310617e-08 3.121012e-08 -507.92538 0 7100 -507.92538 -507.92538 -8.5363431e-09 -2.5302883e-08 -1.4969953e-08 1.4663806e-08 -507.92538 0 7164 -507.92538 -507.92538 -5.4905462e-09 -2.1286785e-09 -9.8885559e-09 -4.4544041e-09 -507.92538 0 Loop time of 0.634128 on 1 procs for 574 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 = -507.925383204 -507.925383294 -507.925383294 Force two-norm initial, final = 0.00209118 1.00894e-11 Force max component initial, final = 0.00167475 7.80881e-12 Final line search alpha, max atom move = 1 7.80881e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5529 | 0.5529 | 0.5529 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 4.92 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.08 Other | | 0.04944 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7164 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7164 -507.92533 -507.92533 0.51272086 -0.080877309 0.40405028 1.2149896 -507.92533 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7164 -507.92533 -507.92533 0.51272086 -0.080877309 0.40405028 1.2149896 -507.92533 0 7200 -507.92533 -507.92533 0.00056235592 0.0043951582 -0.0053488346 0.0026407441 -507.92533 0 7300 -507.92533 -507.92533 0.0002807644 0.00034364742 0.00023574217 0.00026290362 -507.92533 0 7400 -507.92533 -507.92533 -2.7184069e-08 1.5419413e-07 -1.0403436e-07 -1.3171198e-07 -507.92533 0 7500 -507.92533 -507.92533 -2.3265242e-08 1.7370016e-08 -4.2150597e-08 -4.5015145e-08 -507.92533 0 7541 -507.92533 -507.92533 1.6818204e-09 2.1284533e-09 1.0141038e-09 1.9029041e-09 -507.92533 0 Loop time of 0.392451 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925333498 -507.925333522 -507.925333522 Force two-norm initial, final = 0.00117172 4.84582e-12 Force max component initial, final = 0.000959454 1.6808e-12 Final line search alpha, max atom move = 1 1.6808e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34787 | 0.34787 | 0.34787 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 2.67 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.08 Other | | 0.03368 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7541 -507.92532 -507.92532 0.39705325 0.077379522 0.20900868 0.90477153 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7541 -507.92532 -507.92532 0.39705325 0.077379522 0.20900868 0.90477153 -507.92532 0 7600 -507.92532 -507.92532 -0.00011019188 0.0057145991 -0.016945863 0.010900689 -507.92532 0 7672 -507.92532 -507.92532 -0.0077075007 -0.016786051 -0.002337819 -0.0039986323 -507.92532 0 Loop time of 0.188481 on 1 procs for 131 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92531628 -507.925316302 -507.925316302 Force two-norm initial, final = 0.000930231 1.39559e-05 Force max component initial, final = 0.000714481 1.32556e-05 Final line search alpha, max atom move = 1 1.32556e-05 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14353 | 0.14353 | 0.14353 | 0.0 | 76.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 10.04 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.06 Other | | 0.0259 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -507.92533 -507.92533 0.27387732 0.2192659 0.011688794 0.59067727 -507.92533 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -507.92533 -507.92533 0.27387732 0.2192659 0.011688794 0.59067727 -507.92533 0 7700 -507.92533 -507.92533 0.01290573 0.10460846 0.069764074 -0.13565534 -507.92533 0 7800 -507.92533 -507.92533 -0.00011064054 -0.00044276361 -0.0003522175 0.0004630595 -507.92533 0 7900 -507.92533 -507.92533 -8.9563995e-06 -9.4561041e-06 -9.3052232e-06 -8.107871e-06 -507.92533 0 8000 -507.92533 -507.92533 -2.7445024e-07 -3.5236701e-07 -2.0915775e-07 -2.6182597e-07 -507.92533 0 8069 -507.92533 -507.92533 -1.1857275e-08 -1.1866144e-08 -1.1523956e-08 -1.2181726e-08 -507.92533 0 Loop time of 0.402891 on 1 procs for 397 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 = -507.925331613 -507.925331633 -507.925331633 Force two-norm initial, final = 0.000749776 1.91702e-11 Force max component initial, final = 0.000466447 9.61969e-12 Final line search alpha, max atom move = 1 9.61969e-12 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35774 | 0.35774 | 0.35774 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 2.76 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.08 Other | | 0.03361 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8069 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8069 -507.92532 -507.92532 -0.12640584 -0.13786006 0.017361588 -0.25871905 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8069 -507.92532 -507.92532 -0.12640584 -0.13786006 0.017361588 -0.25871905 -507.92532 0 8100 -507.92532 -507.92532 0.01422921 0.014803457 0.016901433 0.01098274 -507.92532 0 8200 -507.92532 -507.92532 -1.5236109e-06 -6.625835e-05 -2.7085269e-05 8.8772787e-05 -507.92532 0 8300 -507.92532 -507.92532 8.1159879e-09 4.9310639e-09 5.0793391e-09 1.4337561e-08 -507.92532 0 8400 -507.92532 -507.92532 -1.470302e-10 -2.6705561e-09 7.7383363e-10 1.4556318e-09 -507.92532 0 8418 -507.92532 -507.92532 -3.3144719e-09 -8.653687e-10 -2.3254197e-09 -6.7526273e-09 -507.92532 0 Loop time of 0.373763 on 1 procs for 349 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 = -507.925319893 -507.925319898 -507.925319898 Force two-norm initial, final = 0.000364066 5.90453e-12 Force max component initial, final = 0.000204306 5.33243e-12 Final line search alpha, max atom move = 1 5.33243e-12 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009886 | 0.009886 | 0.009886 | 0.0 | 2.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.09 Other | | 0.03192 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -507.92532 -507.92532 -0.15528655 -0.098221182 -0.031374829 -0.33626364 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -507.92532 -507.92532 -0.15528655 -0.098221182 -0.031374829 -0.33626364 -507.92532 0 8500 -507.92532 -507.92532 -0.0055336627 -0.0056997112 -0.0060334546 -0.0048678225 -507.92532 0 8600 -507.92532 -507.92532 -9.7808762e-06 -1.2531723e-05 -1.4668079e-05 -2.1428266e-06 -507.92532 0 8700 -507.92532 -507.92532 -9.0346213e-08 -2.2499314e-09 -2.3259187e-07 -3.6196838e-08 -507.92532 0 8800 -507.92532 -507.92532 2.1175858e-09 1.9602715e-09 3.173878e-09 1.2186079e-09 -507.92532 0 8881 -507.92532 -507.92532 2.8580564e-09 4.3193113e-09 1.4022311e-09 2.8526268e-09 -507.92532 0 Loop time of 0.576998 on 1 procs for 463 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 = -507.925316296 -507.925316301 -507.925316301 Force two-norm initial, final = 0.000395142 4.97029e-12 Force max component initial, final = 0.000265541 3.41088e-12 Final line search alpha, max atom move = 1 3.41088e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50853 | 0.50853 | 0.50853 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.08 Other | | 0.05473 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -507.92532 -507.92532 -0.18412762 -0.058515574 -0.080117351 -0.41374992 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -507.92532 -507.92532 -0.18412762 -0.058515574 -0.080117351 -0.41374992 -507.92532 0 8900 -507.92532 -507.92532 -0.00011762162 -0.0058378388 -0.0024136799 0.0078986539 -507.92532 0 9000 -507.92532 -507.92532 -0.0010411257 -0.0010723441 -0.00081413323 -0.0012368999 -507.92532 0 9100 -507.92532 -507.92532 -5.3950214e-07 9.5390882e-07 -4.1873611e-07 -2.1536791e-06 -507.92532 0 9186 -507.92532 -507.92532 -3.8892906e-07 -3.6850054e-07 -4.8001972e-07 -3.1826693e-07 -507.92532 0 Loop time of 0.592053 on 1 procs for 305 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 = -507.925320837 -507.925320843 -507.925320843 Force two-norm initial, final = 0.000439299 5.40507e-10 Force max component initial, final = 0.000326731 3.79063e-10 Final line search alpha, max atom move = 1 3.79063e-10 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48541 | 0.48541 | 0.48541 | 0.0 | 81.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060852 | 0.060852 | 0.060852 | 0.0 | 10.28 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.05 Other | | 0.04545 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -507.92532 -507.92532 0.09566312 0.024300869 0.046153542 0.21653495 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -507.92532 -507.92532 0.09566312 0.024300869 0.046153542 0.21653495 -507.92532 0 9200 -507.92532 -507.92532 0.001692207 0.015215082 -0.029498224 0.019359763 -507.92532 0 9300 -507.92532 -507.92532 1.7165336e-06 -1.5620885e-05 -1.6828208e-06 2.2453307e-05 -507.92532 0 9400 -507.92532 -507.92532 1.3469887e-08 1.8026929e-08 -2.3432162e-08 4.5814895e-08 -507.92532 0 9500 -507.92532 -507.92532 3.4660433e-09 1.1362054e-10 5.6093734e-09 4.6751361e-09 -507.92532 0 9600 -507.92532 -507.92532 -1.6856449e-09 -5.8279785e-10 -2.0752461e-08 1.6278325e-08 -507.92532 0 9700 -507.92532 -507.92532 -7.6562109e-11 5.6476003e-10 -2.773267e-10 -5.1711966e-10 -507.92532 0 9761 -507.92532 -507.92532 1.0221769e-09 4.9376622e-09 1.1033675e-09 -2.9744989e-09 -507.92532 0 Loop time of 0.638629 on 1 procs for 575 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 = -507.925317553 -507.925317555 -507.925317555 Force two-norm initial, final = 0.000225965 4.97629e-12 Force max component initial, final = 0.000170994 3.89918e-12 Final line search alpha, max atom move = 1 3.89918e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57117 | 0.57117 | 0.57117 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.08 Other | | 0.05098 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9761 -507.92532 -507.92532 0.08844046 0.03420813 0.033968456 0.19714479 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9761 -507.92532 -507.92532 0.08844046 0.03420813 0.033968456 0.19714479 -507.92532 0 9800 -507.92532 -507.92532 0.00039283843 0.0012767396 0.0028968212 -0.0029950454 -507.92532 0 9900 -507.92532 -507.92532 -1.7051146e-06 -2.3331144e-05 0.00017507093 -0.00015685513 -507.92532 0 10000 -507.92532 -507.92532 -4.2791906e-08 1.146877e-07 -9.1972252e-08 -1.5109117e-07 -507.92532 0 10100 -507.92532 -507.92532 1.9803137e-08 5.5449498e-08 -2.4880207e-08 2.8840121e-08 -507.92532 0 10171 -507.92532 -507.92532 -1.8588908e-09 -1.5669755e-09 -3.0349374e-09 -9.7475948e-10 -507.92532 0 Loop time of 0.409189 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.9253163 -507.925316301 -507.925316301 Force two-norm initial, final = 0.000213589 6.78568e-12 Force max component initial, final = 0.000155682 2.39664e-12 Final line search alpha, max atom move = 1 2.39664e-12 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.363 | 0.363 | 0.363 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 2.69 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.09 Other | | 0.03473 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -507.92532 -507.92532 0.081236861 0.044145007 0.021782824 0.17778275 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -507.92532 -507.92532 0.081236861 0.044145007 0.021782824 0.17778275 -507.92532 0 10200 -507.92532 -507.92532 0.0099398283 0.0081553942 0.018877566 0.0027865249 -507.92532 0 10300 -507.92532 -507.92532 2.232619e-06 -9.0746594e-06 4.23792e-05 -2.6606683e-05 -507.92532 0 10400 -507.92532 -507.92532 2.0217774e-07 3.6692807e-07 2.3574287e-07 3.8622804e-09 -507.92532 0 10500 -507.92532 -507.92532 3.3653353e-09 -6.5748386e-09 -1.5248557e-08 3.1919402e-08 -507.92532 0 10527 -507.92532 -507.92532 -2.9207915e-09 -3.8544218e-09 -2.0894855e-09 -2.8184673e-09 -507.92532 0 Loop time of 0.372544 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925317081 -507.925317083 -507.925317083 Force two-norm initial, final = 0.000202526 4.42751e-12 Force max component initial, final = 0.000140392 3.04377e-12 Final line search alpha, max atom move = 1 3.04377e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099483 | 0.0099483 | 0.0099483 | 0.0 | 2.67 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.10 Other | | 0.03257 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10527 -507.92532 -507.92532 -0.039723076 -0.023318779 -0.0093673315 -0.086483119 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10527 -507.92532 -507.92532 -0.039723076 -0.023318779 -0.0093673315 -0.086483119 -507.92532 0 10600 -507.92532 -507.92532 -8.8826311e-05 -8.9660679e-05 -6.502016e-05 -0.00011179809 -507.92532 0 10700 -507.92532 -507.92532 -1.9862371e-08 -1.7065074e-07 -5.5411631e-08 1.6647526e-07 -507.92532 0 10800 -507.92532 -507.92532 1.0489761e-08 7.9273322e-09 1.2800946e-08 1.0741006e-08 -507.92532 0 10835 -507.92532 -507.92532 1.5186877e-08 1.3870246e-08 2.2233608e-08 9.4567757e-09 -507.92532 0 Loop time of 0.524445 on 1 procs for 308 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 = -507.925316437 -507.925316438 -507.925316438 Force two-norm initial, final = 0.000100003 2.24235e-11 Force max component initial, final = 6.82942e-05 1.75575e-11 Final line search alpha, max atom move = 1 1.75575e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45523 | 0.45523 | 0.45523 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085502 | 0.0085502 | 0.0085502 | 0.0 | 1.63 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.05 Other | | 0.06032 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10835 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -507.92532 -507.92532 -0.041519963 -0.02082795 -0.012414323 -0.091317617 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -507.92532 -507.92532 -0.041519963 -0.02082795 -0.012414323 -0.091317617 -507.92532 0 10900 -507.92532 -507.92532 0.0024808057 0.0021361124 0.0027555405 0.0025507641 -507.92532 0 10989 -507.92532 -507.92532 -2.6318072e-07 -1.505192e-07 -4.8027863e-08 -5.9099509e-07 -507.92532 0 Loop time of 0.321554 on 1 procs for 154 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316301 -507.925316301 -507.925316301 Force two-norm initial, final = 0.000102582 9.52403e-10 Force max component initial, final = 7.21119e-05 4.66698e-10 Final line search alpha, max atom move = 1 4.66698e-10 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28548 | 0.28548 | 0.28548 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 1.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.05 Other | | 0.03122 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10989 -507.92532 -507.92532 -0.04332026 -0.018342752 -0.015460512 -0.096157514 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10989 -507.92532 -507.92532 -0.04332026 -0.018342752 -0.015460512 -0.096157514 -507.92532 0 11000 -507.92532 -507.92532 -0.00043207099 0.058722889 0.042116582 -0.10213568 -507.92532 0 11100 -507.92532 -507.92532 1.0997065e-06 1.8725301e-06 -1.2669353e-07 1.5532828e-06 -507.92532 0 11200 -507.92532 -507.92532 -1.2708685e-08 -1.1527734e-08 -1.0098542e-08 -1.6499778e-08 -507.92532 0 11292 -507.92532 -507.92532 8.4128458e-10 1.194878e-09 1.4228746e-09 -9.3898916e-11 -507.92532 0 Loop time of 0.355338 on 1 procs for 303 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 = -507.925316674 -507.925316674 -507.925316674 Force two-norm initial, final = 0.000105349 1.86028e-12 Force max component initial, final = 7.59338e-05 1.12362e-12 Final line search alpha, max atom move = 1 1.12362e-12 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31597 | 0.31597 | 0.31597 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009202 | 0.009202 | 0.009202 | 0.0 | 2.59 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.09 Other | | 0.02979 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11292 -507.92532 -507.92532 0.021885094 0.0088617152 0.0081111288 0.048682438 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11292 -507.92532 -507.92532 0.021885094 0.0088617152 0.0081111288 0.048682438 -507.92532 0 11300 -507.92532 -507.92532 -0.0058805212 -0.02713378 0.014930412 -0.0054381964 -507.92532 0 11400 -507.92532 -507.92532 3.2926473e-08 5.7239783e-07 -1.8979002e-07 -2.838284e-07 -507.92532 0 11500 -507.92532 -507.92532 -3.1750775e-09 -2.9405253e-08 3.5492326e-08 -1.5612305e-08 -507.92532 0 11593 -507.92532 -507.92532 3.1199254e-10 -1.0264974e-08 -5.8688745e-10 1.1787839e-08 -507.92532 0 Loop time of 0.421553 on 1 procs for 301 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316424 -507.925316424 -507.925316424 Force two-norm initial, final = 5.30334e-05 1.2954e-11 Force max component initial, final = 3.84436e-05 9.30864e-12 Final line search alpha, max atom move = 1 9.30864e-12 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37929 | 0.37929 | 0.37929 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 2.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.07 Other | | 0.03212 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11593 -507.92532 -507.92532 0.021433405 0.0094804984 0.0073496358 0.04747008 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11593 -507.92532 -507.92532 0.021433405 0.0094804984 0.0073496358 0.04747008 -507.92532 0 11600 -507.92532 -507.92532 4.2953849e-05 0.0021569787 0.0018989383 -0.0039270555 -507.92532 0 11700 -507.92532 -507.92532 3.6884157e-06 4.984702e-06 5.5473652e-06 5.3317981e-07 -507.92532 0 11800 -507.92532 -507.92532 -1.070495e-08 -9.8980704e-09 -1.2983711e-08 -9.2330686e-09 -507.92532 0 11900 -507.92532 -507.92532 -4.6944522e-09 -1.6484336e-08 -2.3208135e-08 2.5609115e-08 -507.92532 0 12000 -507.92532 -507.92532 -2.0826165e-09 -1.0741739e-09 -9.9950822e-09 4.8214067e-09 -507.92532 0 12039 -507.92532 -507.92532 -4.7972227e-10 -3.3104142e-12 -1.0530131e-09 -3.828433e-10 -507.92532 0 Loop time of 0.534686 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316301 -507.925316301 -507.925316301 Force two-norm initial, final = 5.23182e-05 2.01934e-12 Force max component initial, final = 3.74863e-05 8.31545e-13 Final line search alpha, max atom move = 1 8.31545e-13 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4709 | 0.4709 | 0.4709 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.72 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.04864 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -507.92532 -507.92532 0.020983647 0.010102151 0.0065881661 0.046260625 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12039 -507.92532 -507.92532 0.020983647 0.010102151 0.0065881661 0.046260625 -507.92532 0 12100 -507.92532 -507.92532 1.329246e-05 -8.0453028e-05 -0.00015858556 0.00027891597 -507.92532 0 12200 -507.92532 -507.92532 -1.2162771e-08 -8.4102133e-08 6.1383176e-08 -1.3769357e-08 -507.92532 0 12300 -507.92532 -507.92532 1.5243201e-08 1.4353327e-08 -6.1483554e-08 9.285983e-08 -507.92532 0 12400 -507.92532 -507.92532 3.0988586e-10 -2.6499652e-11 1.2227957e-09 -2.6663851e-10 -507.92532 0 12409 -507.92532 -507.92532 5.1499513e-10 5.2456496e-10 5.5120473e-10 4.692157e-10 -507.92532 0 Loop time of 0.425278 on 1 procs for 370 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316306 -507.925316306 -507.925316306 Force two-norm initial, final = 5.16265e-05 1.77848e-12 Force max component initial, final = 3.65312e-05 4.62116e-13 Final line search alpha, max atom move = 1 4.62116e-13 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37523 | 0.37523 | 0.37523 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011526 | 0.011526 | 0.011526 | 0.0 | 2.71 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03806 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12409 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12409 -507.92532 -507.92532 -0.010435835 -0.0051288972 -0.0031988529 -0.022979755 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12409 -507.92532 -507.92532 -0.010435835 -0.0051288972 -0.0031988529 -0.022979755 -507.92532 0 12500 -507.92532 -507.92532 -7.9971892e-08 -1.5660143e-07 1.2953124e-07 -2.1284549e-07 -507.92532 0 12600 -507.92532 -507.92532 -5.9869125e-09 5.0261987e-08 -2.190331e-08 -4.6319414e-08 -507.92532 0 12700 -507.92532 -507.92532 -2.3548617e-10 -4.4084134e-10 7.503012e-10 -1.0159184e-09 -507.92532 0 12734 -507.92532 -507.92532 -2.6044053e-10 -1.5489657e-09 -1.4233878e-09 2.1910319e-09 -507.92532 0 Loop time of 0.413106 on 1 procs for 325 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 = -507.925316288 -507.925316288 -507.925316288 Force two-norm initial, final = 2.57289e-05 2.74809e-12 Force max component initial, final = 1.81467e-05 1.73022e-12 Final line search alpha, max atom move = 1 1.73022e-12 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37151 | 0.37151 | 0.37151 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 2.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.03154 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12734 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12734 -507.92532 -507.92532 -0.010548179 -0.0049733338 -0.0033892419 -0.023281961 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12734 -507.92532 -507.92532 -0.010548179 -0.0049733338 -0.0033892419 -0.023281961 -507.92532 0 12800 -507.92532 -507.92532 0.0011481846 0.0016672024 0.0006092639 0.0011680874 -507.92532 0 12900 -507.92532 -507.92532 1.0369764e-08 1.2040997e-08 1.9924443e-08 -8.5614989e-10 -507.92532 0 13000 -507.92532 -507.92532 -2.6726541e-09 -5.1925736e-09 1.1423094e-09 -3.967698e-09 -507.92532 0 13100 -507.92532 -507.92532 3.233487e-09 3.4307234e-09 6.035368e-09 2.3436961e-10 -507.92532 0 13144 -507.92532 -507.92532 -3.2341579e-09 -2.5706517e-09 -8.4028217e-10 -6.2915399e-09 -507.92532 0 Loop time of 0.652326 on 1 procs for 410 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 = -507.925316302 -507.925316301 -507.925316301 Force two-norm initial, final = 2.58989e-05 5.54004e-12 Force max component initial, final = 1.83853e-05 4.96831e-12 Final line search alpha, max atom move = 1 4.96831e-12 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5802 | 0.5802 | 0.5802 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028438 | 0.028438 | 0.028438 | 0.0 | 4.36 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.04314 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13144 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13144 -507.92532 -507.92532 0.0052880787 0.0024672042 0.0017184234 0.011678609 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13144 -507.92532 -507.92532 0.0052880787 0.0024672042 0.0017184234 0.011678609 -507.92532 0 13200 -507.92532 -507.92532 -0.00013928467 -0.0014449903 -0.00096652299 0.0019936593 -507.92532 0 13300 -507.92532 -507.92532 -5.1289197e-08 -6.7173494e-08 -4.4679703e-09 -8.2226127e-08 -507.92532 0 13400 -507.92532 -507.92532 -2.0866372e-09 3.9808444e-09 -3.1049951e-09 -7.1357609e-09 -507.92532 0 13413 -507.92532 -507.92532 3.7097206e-09 4.6898896e-11 2.3081131e-09 8.7741498e-09 -507.92532 0 Loop time of 0.378012 on 1 procs for 269 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316291 -507.925316291 -507.925316291 Force two-norm initial, final = 1.29709e-05 7.3598e-12 Force max component initial, final = 9.22239e-06 6.92879e-12 Final line search alpha, max atom move = 1 6.92879e-12 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3432 | 0.3432 | 0.3432 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079598 | 0.0079598 | 0.0079598 | 0.0 | 2.11 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.08 Other | | 0.0265 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13413 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13413 -507.92532 -507.92532 0.0052600088 0.0025061058 0.0016708369 0.011603084 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13413 -507.92532 -507.92532 0.0052600088 0.0025061058 0.0016708369 0.011603084 -507.92532 0 13500 -507.92532 -507.92532 3.4150535e-09 4.0104098e-09 4.0184136e-08 -3.3949385e-08 -507.92532 0 13600 -507.92532 -507.92532 1.0689782e-08 2.4714984e-09 1.2617658e-08 1.6980191e-08 -507.92532 0 13640 -507.92532 -507.92532 9.7272753e-09 5.1126888e-09 1.7381402e-08 6.6877355e-09 -507.92532 0 Loop time of 0.253336 on 1 procs for 227 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 = -507.925316288 -507.925316288 -507.925316288 Force two-norm initial, final = 1.2928e-05 1.70506e-11 Force max component initial, final = 9.16274e-06 1.37258e-11 Final line search alpha, max atom move = 1 1.37258e-11 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22345 | 0.22345 | 0.22345 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068104 | 0.0068104 | 0.0068104 | 0.0 | 2.69 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.09 Other | | 0.0228 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13640 -507.92532 -507.92532 0.0052319319 0.002545005 0.0016232575 0.011527533 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13640 -507.92532 -507.92532 0.0052319319 0.002545005 0.0016232575 0.011527533 -507.92532 0 13694 -507.92532 -507.92532 -0.00016451343 -0.00018758411 -0.00012862072 -0.00017733546 -507.92532 0 Loop time of 0.0657179 on 1 procs for 54 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 = -507.925316293 -507.925316293 -507.925316293 Force two-norm initial, final = 1.28855e-05 3.09887e-07 Force max component initial, final = 9.10308e-06 1.48132e-07 Final line search alpha, max atom move = 1 1.48132e-07 Iterations, force evaluations = 54 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057878 | 0.057878 | 0.057878 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018299 | 0.0018299 | 0.0018299 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.08 Other | | 0.005956 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13694 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13694 -507.92532 -507.92532 -0.0027769768 -0.0014649494 -0.00093428917 -0.0059316918 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13694 -507.92532 -507.92532 -0.0027769768 -0.0014649494 -0.00093428917 -0.0059316918 -507.92532 0 13700 -507.92532 -507.92532 -0.00010799312 -0.00021121019 -0.00021861852 0.00010584934 -507.92532 0 13800 -507.92532 -507.92532 1.6833396e-08 1.6881925e-08 1.8752693e-08 1.4865569e-08 -507.92532 0 13844 -507.92532 -507.92532 4.5942784e-09 -1.3571833e-09 5.8187747e-09 9.3212438e-09 -507.92532 0 Loop time of 0.182087 on 1 procs for 150 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 = -507.925316289 -507.925316289 -507.925316289 Force two-norm initial, final = 6.57491e-06 1.89708e-11 Force max component initial, final = 4.68415e-06 7.36082e-12 Final line search alpha, max atom move = 1 7.36082e-12 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16045 | 0.16045 | 0.16045 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049376 | 0.0049376 | 0.0049376 | 0.0 | 2.71 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.09 Other | | 0.0165 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13844 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.383 | 3.383 | 3.383 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13844 -507.92532 -507.92532 -0.0026194791 -0.0012676424 -0.00081756171 -0.0057732331 -507.92532 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: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13844 -507.92532 -507.92532 -0.0026194791 -0.0012676424 -0.00081756171 -0.0057732331 -507.92532 0 13900 -507.92532 -507.92532 5.0870331e-06 -0.0001956925 -6.2745758e-05 0.00027369936 -507.92532 0 14000 -507.92532 -507.92532 5.4455666e-08 5.0449328e-08 5.8059649e-08 5.4858021e-08 -507.92532 0 14100 -507.92532 -507.92532 2.6430832e-10 -3.1860141e-09 3.6873806e-09 2.9155843e-10 -507.92532 0 14200 -507.92532 -507.92532 -1.7028392e-09 -1.1850986e-09 3.3701998e-10 -4.260439e-09 -507.92532 0 14247 -507.92532 -507.92532 -2.3260428e-10 -5.5429197e-10 -7.440291e-10 6.0050823e-10 -507.92532 0 Loop time of 0.463532 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 = -507.925316288 -507.925316288 -507.925316288 Force two-norm initial, final = 6.44805e-06 1.32726e-12 Force max component initial, final = 4.55902e-06 5.87546e-13 Final line search alpha, max atom move = 1 5.87546e-13 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40897 | 0.40897 | 0.40897 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.10 Other | | 0.04147 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22318 ave 22318 max 22318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22318 Ave neighs/atom = 192.397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:21 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 ***********************************************************